CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-273.536407
Energy at 298.15K	-273.553851
Nuclear repulsion energy	320.129863

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3025	25.30
2	A	3161	3017	62.64
3	A	3155	3012	24.47
4	A	3152	3008	47.73
5	A	3151	3007	34.77
6	A	3148	3005	16.06
7	A	3129	2987	13.48
8	A	3108	2967	21.91
9	A	3093	2952	8.37
10	A	3082	2942	24.91
11	A	3081	2941	14.08
12	A	3078	2938	22.55
13	A	3077	2937	13.28
14	A	3065	2926	29.75
15	A	3054	2915	5.00
16	A	3049	2910	7.94
17	A	1616	1542	7.12
18	A	1607	1534	12.56
19	A	1606	1533	0.32
20	A	1603	1530	5.46
21	A	1599	1527	7.60
22	A	1598	1525	1.64
23	A	1592	1520	0.44
24	A	1585	1513	0.46
25	A	1575	1503	0.16
26	A	1494	1426	6.64
27	A	1492	1424	2.29
28	A	1483	1415	7.04
29	A	1445	1379	0.89
30	A	1426	1361	1.57
31	A	1423	1359	0.63
32	A	1399	1335	0.30
33	A	1393	1330	0.43
34	A	1367	1305	0.35
35	A	1353	1291	0.20
36	A	1327	1267	0.97
37	A	1259	1202	0.06
38	A	1224	1168	5.44
39	A	1198	1144	0.09
40	A	1123	1072	6.89
41	A	1096	1046	3.45
42	A	1060	1012	1.87
43	A	1034	987	0.55
44	A	1024	978	0.80
45	A	1007	961	3.37
46	A	951	908	2.90
47	A	917	875	0.60
48	A	887	847	1.14
49	A	844	806	1.63
50	A	794	758	2.05
51	A	768	733	3.53
52	A	519	496	0.46
53	A	443	423	0.25
54	A	386	368	0.21
55	A	329	314	0.07
56	A	309	295	0.00
57	A	270	258	0.00
58	A	251	239	0.01
59	A	222	211	0.03
60	A	158	151	0.04
61	A	114	109	0.01
62	A	81	77	0.00
63	A	70	66	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49035.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 46804.6 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 MP2/3-21G

A	B	C
0.19107	0.03582	0.03238

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.129	-0.221
H2	-0.596	0.097	-1.321
C3	-0.766	1.596	0.241
C4	-1.723	-0.777	0.307
C5	0.795	-0.432	0.251
C6	-3.117	-0.426	-0.275
C7	2.025	0.255	-0.396
C8	3.353	-0.406	0.058
H9	-0.752	1.637	1.338
H10	0.035	2.237	-0.142
H11	-1.720	2.001	-0.111
H12	-1.747	-0.704	1.403
H13	-1.485	-1.819	0.054
H14	0.835	-1.505	0.012
H15	0.857	-0.337	1.345
H16	-3.871	-1.138	0.079
H17	-3.430	0.579	0.023
H18	-3.089	-0.470	-1.370
H19	2.041	1.318	-0.131
H20	1.935	0.187	-1.488
H21	4.216	0.082	-0.408
H22	3.459	-0.334	1.147
H23	3.363	-1.466	-0.219

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1011	1.5496	1.5541	1.5540	2.6018	2.6096	3.9745	2.1757	2.1961	2.1970	2.1690	2.1675	2.1713	2.1727	3.5434	2.9000	2.8279	2.8757	2.8131	4.7951	4.2855	4.2495
H2	1.1011		2.1720	2.1640	2.1645	2.7786	2.7846	4.2133	3.0768	2.5243	2.5213	3.0641	2.5199	2.5283	3.0673	3.7696	3.1734	2.5566	3.1410	2.5387	4.8979	4.7670	4.3971
C3	1.5496	2.1720		2.5593	2.5588	3.1439	3.1614	4.5832	1.0976	1.0947	1.0948	2.7574	3.4950	3.4973	2.7546	4.1405	2.8603	3.5017	2.8453	3.5027	5.2466	4.7326	5.1611
C4	1.5541	2.1640	2.5593		2.5418	1.5509	3.9503	5.0952	2.7984	3.5177	2.8089	1.0991	1.0988	2.6755	2.8151	2.1903	2.1982	2.1848	4.3299	4.1873	6.0427	5.2684	5.1592
C5	1.5540	2.1645	2.5588	2.5418		3.9469	1.5500	2.5654	2.8023	2.8028	3.5178	2.8044	2.6760	1.1002	1.1003	4.7221	4.3500	4.2085	2.1819	2.1695	3.5214	2.8129	2.8083
C6	2.6018	2.7786	3.1439	1.5509	3.9469		5.1883	6.4783	3.5290	4.1286	2.8053	2.1843	2.1704	4.1063	4.2922	1.0959	1.0941	1.0962	5.4470	5.2317	7.3513	6.7289	6.5630
C7	2.6096	2.7846	3.1614	3.9503	1.5500	5.1883		1.5510	3.5532	2.8209	4.1425	4.2878	4.1016	2.1634	2.1782	6.0770	5.4809	5.2562	1.0958	1.0981	2.1973	2.1868	2.1870
C8	3.9745	4.2133	4.5832	5.0952	2.5654	6.4783	1.5510		4.7600	4.2472	5.6179	5.2828	5.0399	2.7478	2.8091	7.2609	6.8542	6.5984	2.1745	2.1802	1.0957	1.0959	1.0959
H9	2.1757	3.0768	1.0976	2.7984	2.8023	3.5290	3.5532	4.7600		1.7796	1.7799	2.5445	3.7591	3.7611	2.5461	4.3607	3.1660	4.1517	3.1716	4.1598	5.4897	4.6534	5.3836
H10	2.1961	2.5243	1.0947	3.5177	2.8028	4.1286	2.8209	4.2472	1.7796		1.7711	3.7699	4.3361	3.8301	3.0842	5.1669	3.8450	4.3124	2.2073	3.1026	4.7111	4.4721	4.9801
H11	2.1970	2.5213	1.0948	2.8089	3.5178	2.8053	4.1425	5.6179	1.7799	1.7711		3.0997	3.8309	4.3402	3.7717	3.8099	2.2282	3.0932	3.8233	4.3070	6.2455	5.8192	6.1543
H12	2.1690	3.0641	2.7574	1.0991	2.8044	2.1843	4.2878	5.2828	2.5445	3.7699	3.0997		1.7705	3.0403	2.6303	2.5402	2.5261	3.0899	4.5601	4.7660	6.2813	5.2261	5.4155
H13	2.1675	2.5199	3.4950	1.0988	2.6760	2.1704	4.1016	5.0399	3.7591	4.3361	3.8309	1.7705		2.3413	3.0576	2.4814	3.0875	2.5335	4.7233	4.2546	6.0271	5.2771	4.8684
H14	2.1713	2.5283	3.4973	2.6755	1.1002	4.1063	2.1634	2.7478	3.7611	3.8301	4.3402	3.0403	2.3413		1.7724	4.7205	4.7467	4.2868	3.0734	2.5155	3.7587	3.0898	2.5391
H15	2.1727	3.0673	2.7546	2.8151	1.1003	4.2922	2.1782	2.8091	2.5461	3.0842	3.7717	2.6303	3.0576	1.7724		4.9594	4.5785	4.7915	2.5139	3.0764	3.8119	2.6102	3.1627
H16	3.5434	3.7696	4.1405	2.1903	4.7221	1.0959	6.0770	7.2609	4.3607	5.1669	3.8099	2.5402	2.4814	4.7205	4.9594		1.7731	1.7774	6.4056	6.1584	8.1928	7.4513	7.2476
H17	2.9000	3.1734	2.8603	2.1982	4.3500	1.0941	5.4809	6.8542	3.1660	3.8450	2.2282	2.5261	3.0875	4.7467	4.5785	1.7731		1.7772	5.5234	5.5879	7.6740	7.0400	7.0984
H18	2.8279	2.5566	3.5017	2.1848	4.2085	1.0962	5.2562	6.5984	4.1517	4.3124	3.0932	3.0899	2.5335	4.2868	4.7915	1.7774	1.7772		5.5724	5.0683	7.3883	7.0166	6.6290
H19	2.8757	3.1410	2.8453	4.3299	2.1819	5.4470	1.0958	2.1745	3.1716	2.2073	3.8233	4.5601	4.7233	3.0734	2.5139	6.4056	5.5234	5.5724		1.7693	2.5161	2.5242	3.0833
H20	2.8131	2.5387	3.5027	4.1873	2.1695	5.2317	1.0981	2.1802	4.1598	3.1026	4.3070	4.7660	4.2546	2.5155	3.0764	6.1584	5.5879	5.0683	1.7693		2.5255	3.0881	2.5268
H21	4.7951	4.8979	5.2466	6.0427	3.5214	7.3513	2.1973	1.0957	5.4897	4.7111	6.2455	6.2813	6.0271	3.7587	3.8119	8.1928	7.6740	7.3883	2.5161	2.5255		1.7780	1.7781
H22	4.2855	4.7670	4.7326	5.2684	2.8129	6.7289	2.1868	1.0959	4.6534	4.4721	5.8192	5.2261	5.2771	3.0898	2.6102	7.4513	7.0400	7.0166	2.5242	3.0881	1.7780		1.7766
H23	4.2495	4.3971	5.1611	5.1592	2.8083	6.5630	2.1870	1.0959	5.3836	4.9801	6.1543	5.4155	4.8684	2.5391	3.1627	7.2476	7.0984	6.6290	3.0833	2.5268	1.7781	1.7766

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	109.361	C1	C3	H10	111.135
C1	C3	H11	111.198	C1	C4	C6	113.849
C1	C4	H12	108.455	C1	C4	H13	108.350
C1	C5	C7	114.435	C1	C5	H14	108.569
C1	C5	H15	108.679	H2	C1	C3	108.877
H2	C1	C4	107.961	H2	C1	C5	108.006
C3	C1	C4	111.092	C3	C1	C5	111.071
C4	C1	C5	109.727	C4	C6	H16	110.511
C4	C6	H17	111.248	C4	C6	H18	110.062
C5	C7	C8	111.642	C5	C7	H19	109.920
C5	C7	H20	108.827	C6	C4	H12	109.856
C6	C4	H13	108.795	C7	C5	H14	108.239
C7	C5	H15	109.378	C7	C8	H21	111.075
C7	C8	H22	110.231	C7	C8	H23	110.251
C8	C7	H19	109.274	C8	C7	H20	109.584
H9	C3	H10	108.534	H9	C3	H11	108.554
H10	C3	H11	107.980	H12	C4	H13	107.328
H14	C5	H15	107.307	H16	C6	H17	108.125
H16	C6	H18	108.346	H17	C6	H18	108.462
H19	C7	H20	107.501	H21	C8	H22	108.447
H21	C8	H23	108.458	H22	C8	H23	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: MP2/3-21G

States and conformations

	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 C7H16 (3-methylhexane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)