CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	CS	¹A^'

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-235.152475
Energy at 298.15K
HF Energy	-234.189474
Nuclear repulsion energy	249.095112

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	2973	0.00
2	A_g	3148	2933	0.00
3	A_g	3133	2919	0.00
4	A_g	3110	2897	0.00
5	A_g	1551	1444	0.00
6	A_g	1549	1443	0.00
7	A_g	1466	1366	0.00
8	A_g	1415	1319	0.00
9	A_g	1287	1199	0.00
10	A_g	1156	1077	0.00
11	A_g	982	915	0.00
12	A_g	909	847	0.00
13	A_g	683	636	0.00
14	A_g	315	293	0.00
15	A_u	3196	2978	67.03
16	A_u	3132	2917	80.10
17	A_u	1547	1441	1.90
18	A_u	1528	1423	6.56
19	A_u	1335	1244	0.91
20	A_u	1192	1111	0.06
21	A_u	1032	961	1.94
22	A_u	927	864	0.53
23	A_u	273	254	0.00
24	A_u	246	229	0.02
25	B_g	3197	2978	0.00
26	B_g	3188	2970	0.00
27	B_g	1544	1438	0.00
28	B_g	1310	1220	0.00
29	B_g	1279	1192	0.00
30	B_g	1168	1088	0.00
31	B_g	957	892	0.00
32	B_g	826	770	0.00
33	B_g	389	362	0.00
34	B_g	277	258	0.00
35	B_u	3198	2979	130.39
36	B_u	3187	2969	40.94
37	B_u	3139	2924	28.70
38	B_u	3109	2897	61.37
39	B_u	1549	1443	11.99
40	B_u	1467	1366	8.22
41	B_u	1404	1308	8.92
42	B_u	1323	1232	1.20
43	B_u	1235	1151	0.19
44	B_u	1084	1009	0.33
45	B_u	927	864	1.13
46	B_u	812	757	1.35
47	B_u	437	407	0.11
48	B_u	87i	81i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37609.7 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35037.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.27502	0.07618	0.06794

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.096
C2	0.000	0.000	-1.096
C3	0.000	1.104	0.000
C4	0.000	-1.104	0.000
C5	1.200	2.034	0.000
C6	-1.200	-2.034	0.000
H7	0.884	0.014	1.732
H8	-0.884	-0.014	1.732
H9	0.884	0.014	-1.732
H10	-0.884	-0.014	-1.732
H11	-0.918	1.692	0.000
H12	0.918	-1.692	0.000
H13	2.128	1.462	0.000
H14	-2.128	-1.462	0.000
H15	1.208	2.676	-0.881
H16	1.208	2.676	0.881
H17	-1.208	-2.676	-0.881
H18	-1.208	-2.676	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1912	1.5550	1.5550	2.6037	2.6037	1.0893	1.0893	2.9628	2.9628	2.2148	2.2148	2.8049	2.8049	3.5396	2.9441	3.5396	2.9441
C2	2.1912		1.5550	1.5550	2.6037	2.6037	2.9628	2.9628	1.0893	1.0893	2.2148	2.2148	2.8049	2.8049	2.9441	3.5396	2.9441	3.5396
C3	1.5550	1.5550		2.2071	1.5189	3.3595	2.2289	2.2432	2.2289	2.2432	1.0903	2.9422	2.1581	3.3335	2.1701	2.1701	4.0648	4.0648
C4	1.5550	1.5550	2.2071		3.3595	1.5189	2.2432	2.2289	2.2432	2.2289	2.9422	1.0903	3.3335	2.1581	4.0648	4.0648	2.1701	2.1701
C5	2.6037	2.6037	1.5189	3.3595		4.7239	2.6797	3.3973	2.6797	3.3973	2.1457	3.7368	1.0900	4.8274	1.0901	1.0901	5.3634	5.3634
C6	2.6037	2.6037	3.3595	1.5189	4.7239		3.3973	2.6797	3.3973	2.6797	3.7368	2.1457	4.8274	1.0900	5.3634	5.3634	1.0901	1.0901
H7	1.0893	2.9628	2.2289	2.2432	2.6797	3.3973		1.7677	3.4647	3.8896	3.0101	2.4318	2.5779	3.7753	3.7442	2.8133	4.2949	3.5130
H8	1.0893	2.9628	2.2432	2.2289	3.3973	2.6797	1.7677		3.8896	3.4647	2.4318	3.0101	3.7753	2.5779	4.2949	3.5130	3.7442	2.8133
H9	2.9628	1.0893	2.2289	2.2432	2.6797	3.3973	3.4647	3.8896		1.7677	3.0101	2.4318	2.5779	3.7753	2.8133	3.7442	3.5130	4.2949
H10	2.9628	1.0893	2.2432	2.2289	3.3973	2.6797	3.8896	3.4647	1.7677		2.4318	3.0101	3.7753	2.5779	3.5130	4.2949	2.8133	3.7442
H11	2.2148	2.2148	1.0903	2.9422	2.1457	3.7368	3.0101	2.4318	3.0101	2.4318		3.8496	3.0547	3.3782	2.5033	2.5033	4.4654	4.4654
H12	2.2148	2.2148	2.9422	1.0903	3.7368	2.1457	2.4318	3.0101	2.4318	3.0101	3.8496		3.3782	3.0547	4.4654	4.4654	2.5033	2.5033
H13	2.8049	2.8049	2.1581	3.3335	1.0900	4.8274	2.5779	3.7753	2.5779	3.7753	3.0547	3.3782		5.1641	1.7595	1.7595	5.3884	5.3884
H14	2.8049	2.8049	3.3335	2.1581	4.8274	1.0900	3.7753	2.5779	3.7753	2.5779	3.3782	3.0547	5.1641		5.3884	5.3884	1.7595	1.7595
H15	3.5396	2.9441	2.1701	4.0648	1.0901	5.3634	3.7442	4.2949	2.8133	3.5130	2.5033	4.4654	1.7595	5.3884		1.7620	5.8726	6.1313
H16	2.9441	3.5396	2.1701	4.0648	1.0901	5.3634	2.8133	3.5130	3.7442	4.2949	2.5033	4.4654	1.7595	5.3884	1.7620		6.1313	5.8726
H17	3.5396	2.9441	4.0648	2.1701	5.3634	1.0901	4.2949	3.7442	3.5130	2.8133	4.4654	2.5033	5.3884	1.7595	5.8726	6.1313		1.7620
H18	2.9441	3.5396	4.0648	2.1701	5.3634	1.0901	3.5130	2.8133	4.2949	3.7442	4.4654	2.5033	5.3884	1.7595	6.1313	5.8726	1.7620

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.587	C1	C3	C5	115.776
C1	C3	H11	112.514	C1	C4	C2	89.587
C1	C4	C6	115.776	C1	C4	H12	112.514
C2	C3	C5	115.776	C2	C3	H11	112.514
C2	C4	C6	115.776	C2	C4	H12	112.514
C3	C1	C4	90.413	C3	C1	H7	113.728
C3	C1	H8	114.914	C3	C2	C4	90.413
C3	C2	H9	113.728	C3	C2	H10	114.914
C3	C5	H13	110.555	C3	C5	H15	111.512
C3	C5	H16	111.512	C4	C1	H7	114.914
C4	C1	H8	113.728	C4	C2	H9	114.914
C4	C2	H10	113.728	C4	C6	H14	110.555
C4	C6	H17	111.512	C4	C6	H18	111.512
C5	C3	H11	109.555	C6	C4	H12	109.555
H7	C1	H8	108.461	H9	C2	H10	108.461
H13	C5	H15	107.621	H13	C5	H16	107.621
H14	C6	H17	107.621	H14	C6	H18	107.621
H15	C5	H16	107.841	H17	C6	H18	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-235.154527
Energy at 298.15K
HF Energy	-234.190554
Nuclear repulsion energy	250.162696

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.27502	0.07618	0.06794

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.100	1.078
C2	0.276	0.100	-1.078
C3	-0.669	0.688	0.000
C4	0.873	-0.842	0.000
C5	-0.927	2.183	0.000
C6	0.276	-2.242	0.000
H7	0.998	0.840	1.424
H8	-0.184	-0.372	1.947
H9	0.998	0.840	-1.424
H10	-0.184	-0.372	-1.947
H11	-1.620	0.153	0.000
H12	1.961	-0.910	0.000
H13	0.015	2.733	0.000
H14	-0.814	-2.202	0.000
H15	-1.492	2.484	-0.883
H16	-1.492	2.484	0.883
H17	0.590	-2.798	-0.883
H18	0.590	-2.798	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1565	1.5494	1.5514	2.6361	2.5782	1.0906	1.0901	2.7079	3.0958	2.1817	2.2407	2.8569	2.7657	3.5572	2.9744	3.5136	2.9217
C2	2.1565		1.5494	1.5514	2.6361	2.5782	2.7079	3.0958	1.0906	1.0901	2.1817	2.2407	2.8569	2.7657	2.9744	3.5572	2.9217	3.5136
C3	1.5494	1.5494		2.1719	1.5176	3.0781	2.1979	2.2686	2.1979	2.2686	1.0912	3.0767	2.1563	2.8931	2.1640	2.1640	3.8100	3.8100
C4	1.5514	1.5514	2.1719		3.5202	1.5218	2.2079	2.2645	2.2079	2.2645	2.6842	1.0899	3.6763	2.1668	4.1755	4.1755	2.1648	2.1648
C5	2.6361	2.6361	1.5176	3.5202		4.5856	2.7456	3.2967	2.7456	3.2967	2.1452	4.2314	1.0905	4.3863	1.0902	1.0902	5.2816	5.2816
C6	2.5782	2.5782	3.0781	1.5218	4.5856		3.4714	2.7383	3.4714	2.7383	3.0544	2.1480	4.9814	1.0908	5.1222	5.1222	1.0900	1.0900
H7	1.0906	2.7079	2.1979	2.2079	2.7456	3.4714		1.7718	2.8488	3.7723	3.0587	2.4532	2.5645	3.8167	3.7715	3.0325	4.3278	3.7011
H8	1.0901	3.0958	2.2686	2.2645	3.2967	2.7383	1.7718		3.7723	3.8933	2.4751	2.9461	3.6696	2.7451	4.2272	3.3163	3.8071	2.7601
H9	2.7079	1.0906	2.1979	2.2079	2.7456	3.4714	2.8488	3.7723		1.7718	3.0587	2.4532	2.5645	3.8167	3.0325	3.7715	3.7011	4.3278
H10	3.0958	1.0901	2.2686	2.2645	3.2967	2.7383	3.7723	3.8933	1.7718		2.4751	2.9461	3.6696	2.7451	3.3163	4.2272	2.7601	3.8071
H11	2.1817	2.1817	1.0912	2.6842	2.1452	3.0544	3.0587	2.4751	3.0587	2.4751		3.7351	3.0541	2.4887	2.4957	2.4957	3.7912	3.7912
H12	2.2407	2.2407	3.0767	1.0899	4.2314	2.1480	2.4532	2.9461	2.4532	2.9461	3.7351		4.1296	3.0611	4.9211	4.9211	2.4951	2.4951
H13	2.8569	2.8569	2.1563	3.6763	1.0905	4.9814	2.5645	3.6696	2.5645	3.6696	3.0541	4.1296		5.0036	1.7640	1.7640	5.6304	5.6304
H14	2.7657	2.7657	2.8931	2.1668	4.3863	1.0908	3.8167	2.7451	3.8167	2.7451	2.4887	3.0611	5.0036		4.8159	4.8159	1.7628	1.7628
H15	3.5572	2.9744	2.1640	4.1755	1.0902	5.1222	3.7715	4.2272	3.0325	3.3163	2.4957	4.9211	1.7640	4.8159		1.7650	5.6777	5.9458
H16	2.9744	3.5572	2.1640	4.1755	1.0902	5.1222	3.0325	3.3163	3.7715	4.2272	2.4957	4.9211	1.7640	4.8159	1.7650		5.9458	5.6777
H17	3.5136	2.9217	3.8100	2.1648	5.2816	1.0900	4.3278	3.8071	3.7011	2.7601	3.7912	2.4951	5.6304	1.7628	5.6777	5.9458		1.7661
H18	2.9217	3.5136	3.8100	2.1648	5.2816	1.0900	3.7011	2.7601	4.3278	3.8071	3.7912	2.4951	5.6304	1.7628	5.9458	5.6777	1.7661

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.203	C1	C3	C5	118.522
C1	C3	H11	110.222	C1	C4	C2	88.061
C1	C4	C6	114.053	C1	C4	H12	114.946
C2	C3	C5	118.522	C2	C3	H11	110.222
C2	C4	C6	114.053	C2	C4	H12	114.946
C3	C1	C4	88.929	C3	C1	H7	111.544
C3	C1	H8	117.464	C3	C2	C4	88.929
C3	C2	H9	111.544	C3	C2	H10	117.464
C3	C5	H13	110.467	C3	C5	H15	111.102
C3	C5	H16	111.102	C4	C1	H7	112.208
C4	C1	H8	116.955	C4	C2	H9	112.208
C4	C2	H10	116.955	C4	C6	H14	110.993
C4	C6	H17	110.878	C4	C6	H18	110.878
C5	C3	H11	109.548	C6	C4	H12	109.549
H7	C1	H8	108.686	H9	C2	H10	108.686
H13	C5	H15	107.980	H13	C5	H16	107.980
H14	C6	H17	107.869	H14	C6	H18	107.869
H15	C5	H16	108.085	H17	C6	H18	108.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)