CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-235.793636
Energy at 298.15K	-235.807034
HF Energy	-235.793636
Nuclear repulsion energy	249.875084

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2981	113.78
2	A'	3138	2975	13.38
3	A'	3134	2972	26.54
4	A'	3096	2936	20.19
5	A'	3083	2923	10.81
6	A'	3078	2919	9.46
7	A'	3062	2904	32.67
8	A'	3061	2903	26.56
9	A'	1535	1456	9.68
10	A'	1529	1450	1.84
11	A'	1525	1446	2.41
12	A'	1443	1368	8.07
13	A'	1441	1366	1.06
14	A'	1404	1332	0.61
15	A'	1387	1316	10.53
16	A'	1303	1235	1.92
17	A'	1273	1208	0.41
18	A'	1219	1156	0.27
19	A'	1157	1098	0.32
20	A'	1070	1014	0.37
21	A'	976	925	1.22
22	A'	961	911	1.06
23	A'	882	836	1.31
24	A'	821	778	1.12
25	A'	652	618	1.89
26	A'	429	407	0.14
27	A'	327	310	0.13
28	A'	97	92	0.01
29	A"	3141	2979	35.18
30	A"	3139	2977	26.57
31	A"	3134	2972	9.17
32	A"	3078	2919	69.04
33	A"	1531	1452	4.06
34	A"	1529	1450	0.25
35	A"	1502	1425	3.37
36	A"	1316	1248	0.74
37	A"	1292	1225	0.00
38	A"	1253	1189	0.12
39	A"	1162	1102	0.77
40	A"	1151	1091	0.06
41	A"	1012	959	3.94
42	A"	930	882	0.00
43	A"	923	875	0.00
44	A"	819	777	0.36
45	A"	376	356	0.01
46	A"	260	247	0.16
47	A"	255	242	0.00
48	A"	237	225	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37132.1 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 35212.3 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 mPW1PW91/6-31G*

A	B	C
0.26017	0.07733	0.07059

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.089	1.077
C2	0.263	0.089	-1.077
C3	-0.661	0.705	0.000
C4	0.858	-0.852	0.000
C5	-0.884	2.205	0.000
C6	0.263	-2.251	0.000
H7	0.998	0.817	1.435
H8	-0.211	-0.380	1.946
H9	0.998	0.817	-1.435
H10	-0.211	-0.380	-1.946
H11	-1.629	0.191	0.000
H12	1.951	-0.921	0.000
H13	0.071	2.741	0.000
H14	-0.833	-2.219	0.000
H15	-1.446	2.525	-0.885
H16	-1.446	2.525	0.885
H17	0.577	-2.814	-0.885
H18	0.577	-2.814	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1547	1.5473	1.5493	2.6367	2.5759	1.0953	1.0949	2.7176	3.0960	2.1790	2.2431	2.8690	2.7727	3.5639	2.9815	3.5183	2.9262
C2	2.1547		1.5473	1.5493	2.6367	2.5759	2.7176	3.0960	1.0953	1.0949	2.1790	2.2431	2.8690	2.7727	2.9815	3.5639	2.9262	3.5183
C3	1.5473	1.5473		2.1756	1.5157	3.0972	2.1971	2.2733	2.1971	2.2733	1.0960	3.0771	2.1633	2.9296	2.1699	2.1699	3.8344	3.8344
C4	1.5493	1.5493	2.1756		3.5183	1.5204	2.2057	2.2700	2.2057	2.2700	2.6964	1.0950	3.6781	2.1744	4.1824	4.1824	2.1709	2.1709
C5	2.6367	2.6367	1.5157	3.5183		4.6007	2.7443	3.3046	2.7443	3.3046	2.1471	4.2202	1.0959	4.4239	1.0955	1.0955	5.3015	5.3015
C6	2.5759	2.5759	3.0972	1.5204	4.6007		3.4660	2.7408	3.4660	2.7408	3.0883	2.1490	4.9956	1.0959	5.1486	5.1486	1.0953	1.0953
H7	1.0953	2.7176	2.1971	2.2057	2.7443	3.4660		1.7766	2.8708	3.7855	3.0585	2.4472	2.5734	3.8251	3.7781	3.0323	4.3299	3.6965
H8	1.0949	3.0960	2.2733	2.2700	3.3046	2.7408	1.7766		3.7855	3.8922	2.4743	2.9588	3.6888	2.7489	4.2397	3.3300	3.8161	2.7696
H9	2.7176	1.0953	2.1971	2.2057	2.7443	3.4660	2.8708	3.7855		1.7766	3.0585	2.4472	2.5734	3.8251	3.0323	3.7781	3.6965	4.3299
H10	3.0960	1.0949	2.2733	2.2700	3.3046	2.7408	3.7855	3.8922	1.7766		2.4743	2.9588	3.6888	2.7489	3.3300	4.2397	2.7696	3.8161
H11	2.1790	2.1790	1.0960	2.6964	2.1471	3.0883	3.0585	2.4743	3.0585	2.4743		3.7482	3.0650	2.5377	2.5029	2.5029	3.8309	3.8309
H12	2.2431	2.2431	3.0771	1.0950	4.2202	2.1490	2.4472	2.9588	2.4472	2.9588	3.7482		4.1165	3.0714	4.9189	4.9189	2.5009	2.5009
H13	2.8690	2.8690	2.1633	3.6781	1.0959	4.9956	2.5734	3.6888	2.5734	3.6888	3.0650	4.1165		5.0418	1.7693	1.7693	5.6479	5.6479
H14	2.7727	2.7727	2.9296	2.1744	4.4239	1.0959	3.8251	2.7489	3.8251	2.7489	2.5377	3.0714	5.0418		4.8645	4.8645	1.7677	1.7677
H15	3.5639	2.9815	2.1699	4.1824	1.0955	5.1486	3.7781	4.2397	3.0323	3.3300	2.5029	4.9189	1.7693	4.8645		1.7691	5.7092	5.9772
H16	2.9815	3.5639	2.1699	4.1824	1.0955	5.1486	3.0323	3.3300	3.7781	4.2397	2.5029	4.9189	1.7693	4.8645	1.7691		5.9772	5.7092
H17	3.5183	2.9262	3.8344	2.1709	5.3015	1.0953	4.3299	3.8161	3.6965	2.7696	3.8309	2.5009	5.6479	1.7677	5.7092	5.9772		1.7707
H18	2.9262	3.5183	3.8344	2.1709	5.3015	1.0953	3.6965	2.7696	4.3299	3.8161	3.8309	2.5009	5.6479	1.7677	5.9772	5.7092	1.7707

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	88.261	C1	C3	C5	118.820
C1	C3	H11	109.869	C1	C4	C2	88.113
C1	C4	C6	114.095	C1	C4	H12	114.961
C2	C3	C5	118.820	C2	C3	H11	109.869
C2	C4	C6	114.095	C2	C4	H12	114.961
C3	C1	C4	89.267	C3	C1	H7	111.339
C3	C1	H8	117.695	C3	C2	C4	89.267
C3	C2	H9	111.339	C3	C2	H10	117.695
C3	C5	H13	110.835	C3	C5	H15	111.387
C3	C5	H16	111.387	C4	C1	H7	111.885
C4	C1	H8	117.254	C4	C2	H9	111.885
C4	C2	H10	117.254	C4	C6	H14	111.395
C4	C6	H17	111.146	C4	C6	H18	111.146
C5	C3	H11	109.545	C6	C4	H12	109.425
H7	C1	H8	108.415	H9	C2	H10	108.415
H13	C5	H15	107.681	H13	C5	H16	107.681
H14	C6	H17	107.557	H14	C6	H18	107.557
H15	C5	H16	107.694	H17	C6	H18	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.328
3	C	-0.127
4	C	-0.143
5	C	-0.522
6	C	-0.521
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161
12	H	0.157
13	H	0.163
14	H	0.166
15	H	0.169
16	H	0.169
17	H	0.170
18	H	0.170

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.020	0.000	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.907	0.365	0.000
y	0.365	-39.870	0.000
z	0.000	0.000	-39.632

Traceless
	x	y	z
x	0.844	0.365	0.000
y	0.365	-0.601	0.000
z	0.000	0.000	-0.244

Polar
3z²-r²	-0.488
x²-y²	0.963
xy	0.365
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.447	-0.566	0.000
y	-0.566	10.000	0.000
z	0.000	0.000	8.753

<r²> (average value of r²) Å²

<r²>	190.997
(<r²>)^1/2	13.820

	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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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