CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-275.559972
Energy at 298.15K	-275.577378
Nuclear repulsion energy	319.541757

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3003	29.60
2	A	3164	2997	35.52
3	A	3163	2995	55.36
4	A	3159	2991	36.68
5	A	3154	2987	61.28
6	A	3149	2982	4.94
7	A	3131	2965	47.80
8	A	3110	2945	3.27
9	A	3095	2932	10.96
10	A	3074	2912	42.31
11	A	3072	2910	44.84
12	A	3068	2906	23.69
13	A	3065	2902	28.09
14	A	3061	2899	22.32
15	A	3057	2895	1.91
16	A	3046	2885	10.51
17	A	1554	1472	20.45
18	A	1548	1466	9.00
19	A	1542	1460	4.68
20	A	1541	1460	9.16
21	A	1537	1456	2.21
22	A	1533	1452	3.48
23	A	1527	1446	0.81
24	A	1526	1445	0.17
25	A	1516	1436	0.37
26	A	1454	1377	9.05
27	A	1448	1371	7.94
28	A	1437	1361	13.63
29	A	1428	1353	0.09
30	A	1404	1329	3.21
31	A	1397	1323	0.86
32	A	1364	1291	0.75
33	A	1358	1286	0.07
34	A	1345	1274	0.65
35	A	1292	1224	0.31
36	A	1281	1213	0.67
37	A	1229	1164	0.20
38	A	1222	1157	2.54
39	A	1195	1132	1.16
40	A	1119	1060	3.03
41	A	1111	1052	0.33
42	A	1078	1021	0.41
43	A	1057	1001	1.15
44	A	995	943	0.41
45	A	984	932	0.99
46	A	945	895	1.84
47	A	935	886	3.09
48	A	924	875	0.89
49	A	850	805	0.87
50	A	801	758	0.31
51	A	735	696	3.60
52	A	487	462	0.26
53	A	449	425	0.07
54	A	419	397	0.07
55	A	315	298	0.01
56	A	306	289	0.02
57	A	265	251	0.00
58	A	249	236	0.00
59	A	234	222	0.01
60	A	153	145	0.00
61	A	124	117	0.01
62	A	86	82	0.01
63	A	63	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48548.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 45980.0 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=FULL/6-311G*

A	B	C
0.20505	0.03365	0.03052

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.818	-0.880	-0.021
C2	-1.635	0.027	-0.352
C3	-0.334	-0.584	0.173
C4	0.930	0.202	-0.168
C5	2.208	-0.542	0.214
C6	3.471	0.255	-0.100
C7	-1.871	1.433	0.196
H8	-3.751	-0.486	-0.435
H9	-2.672	-1.887	-0.421
H10	-2.943	-0.965	1.064
H11	-1.553	0.095	-1.446
H12	-0.411	-0.693	1.264
H13	-0.238	-1.601	-0.230
H14	0.945	0.417	-1.244
H15	0.920	1.171	0.343
H16	2.178	-0.780	1.284
H17	2.236	-1.502	-0.315
H18	4.374	-0.296	0.177
H19	3.534	0.482	-1.168
H20	3.480	1.203	0.443
H21	-1.881	1.417	1.292
H22	-1.098	2.134	-0.123
H23	-2.834	1.826	-0.141

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5274	2.5097	3.9044	5.0435	6.3919	2.5088	1.0937	1.0937	1.0950	2.1410	2.7355	2.6874	4.1646	4.2799	5.1645	5.1011	7.2188	6.5969	6.6498	2.8070	3.4725	2.7091
C2	1.5274		1.5307	2.5780	3.9264	5.1179	1.5271	2.1784	2.1781	2.1680	1.0993	2.1522	2.1488	2.7578	2.8849	4.2267	4.1625	6.0411	5.2524	5.3081	2.1672	2.1868	2.1723
C3	2.5097	1.5307		1.5267	2.5427	3.9060	2.5355	3.4721	2.7418	2.7836	2.1381	1.0993	1.0980	2.1557	2.1635	2.7530	2.7723	4.7166	4.2298	4.2199	2.7661	2.8390	3.4868
C4	3.9044	2.5780	1.5267		1.5268	2.5426	3.0813	4.7388	4.1715	4.2287	2.7956	2.1564	2.1485	1.0984	1.0957	2.1505	2.1514	3.4965	2.8029	2.8063	3.3932	2.8019	4.1000
C5	5.0435	3.9264	2.5427	1.5268		1.5259	4.5319	5.9945	5.1016	5.2385	4.1608	2.8260	2.7020	2.1546	2.1470	1.0964	1.0963	2.1800	2.1711	2.1714	4.6612	4.2668	5.5819
C6	6.3919	5.1179	3.9060	2.5426	1.5259		5.4786	7.2678	6.5137	6.6326	5.2045	4.2228	4.1494	2.7783	2.7466	2.1583	2.1581	1.0929	1.0935	1.0934	5.6517	4.9408	6.4984
C7	2.5088	1.5271	2.5355	3.0813	4.5319	5.4786		2.7591	3.4706	2.7659	2.1421	2.7915	3.4712	3.3220	2.8072	4.7400	5.0734	6.4797	5.6543	5.3609	1.0955	1.0919	1.0937
H8	1.0937	2.1784	3.4721	4.7388	5.9945	7.2678	2.7591		1.7691	1.7681	2.4879	3.7530	3.6914	4.8499	5.0169	6.1795	6.0737	8.1500	7.3849	7.4767	3.1775	3.7417	2.5044
H9	1.0937	2.1781	2.7418	4.1715	5.1016	6.5137	3.4706	1.7691		1.7690	2.4965	3.0621	2.4581	4.3669	4.7790	5.2581	4.9240	7.2478	6.6841	6.9380	3.8051	4.3290	3.7277
H10	1.0950	2.1680	2.7836	4.2287	5.2385	6.6326	2.7659	1.7681	1.7690		3.0588	2.5550	3.0657	4.7284	4.4732	5.1292	5.3868	7.4013	7.0018	6.8073	2.6181	3.7974	3.0417
H11	2.1410	1.0993	2.1381	2.7956	4.1608	5.2045	2.1421	2.4879	2.4965	3.0588		3.0456	2.4671	2.5271	3.2371	4.7053	4.2651	6.1581	5.1093	5.4890	3.0584	2.4732	2.5182
H12	2.7355	2.1522	1.0993	2.1564	2.8260	4.2228	2.7915	3.7530	3.0621	2.5550	3.0456		1.7565	3.0604	2.4692	2.5900	3.1865	4.9229	4.7807	4.4053	2.5728	3.2240	3.7676
H13	2.6874	2.1488	1.0980	2.1485	2.7020	4.1494	3.4712	3.6914	2.4581	3.0657	2.4671	1.7565		2.5496	3.0580	2.9663	2.4774	4.8101	4.4093	4.7047	3.7584	3.8342	4.3002
H14	4.1646	2.7578	2.1557	1.0984	2.1546	2.7783	3.3220	4.8499	4.3669	4.7284	2.5271	3.0604	2.5496		1.7574	3.0567	2.4928	3.7798	2.5905	3.1449	3.9269	2.8945	4.1813
H15	4.2799	2.8849	2.1635	1.0957	2.1470	2.7466	2.8072	5.0169	4.7790	4.4732	3.2371	2.4692	3.0580	1.7574		2.5042	3.0510	3.7559	3.0960	2.5613	2.9683	2.2843	3.8417
H16	5.1645	4.2267	2.7530	2.1505	1.0964	2.1583	4.7400	6.1795	5.2581	5.1292	4.7053	2.5900	2.9663	3.0567	2.5042		1.7550	2.5065	3.0725	2.5167	4.6157	4.6044	5.8256
H17	5.1011	4.1625	2.7723	2.1514	1.0963	2.1581	5.0734	6.0737	4.9240	5.3868	4.2651	3.1865	2.4774	2.4928	3.0510	1.7550		2.5033	2.5194	3.0724	5.2970	4.9370	6.0673
H18	7.2188	6.0411	4.7166	3.4965	2.1800	1.0929	6.4797	8.1500	7.2478	7.4013	6.1581	4.9229	4.8101	3.7798	3.7559	2.5065	2.5033		1.7663	1.7662	6.5809	5.9947	7.5206
H19	6.5969	5.2524	4.2298	2.8029	2.1711	1.0935	5.6543	7.3849	6.6841	7.0018	5.1093	4.7807	4.4093	2.5905	3.0960	3.0725	2.5194	1.7663		1.7659	6.0204	5.0268	6.5883
H20	6.6498	5.3081	4.2199	2.8063	2.1714	1.0934	5.3609	7.4767	6.9380	6.8073	5.4890	4.4053	4.7047	3.1449	2.5613	2.5167	3.0724	1.7662	1.7659		5.4318	4.7051	6.3709
H21	2.8070	2.1672	2.7661	3.3932	4.6612	5.6517	1.0955	3.1775	3.8051	2.6181	3.0584	2.5728	3.7584	3.9269	2.9683	4.6157	5.2970	6.5809	6.0204	5.4318		1.7693	1.7682
H22	3.4725	2.1868	2.8390	2.8019	4.2668	4.9408	1.0919	3.7417	4.3290	3.7974	2.4732	3.2240	3.8342	2.8945	2.2843	4.6044	4.9370	5.9947	5.0268	4.7051	1.7693		1.7635
H23	2.7091	2.1723	3.4868	4.1000	5.5819	6.4984	1.0937	2.5044	3.7277	3.0417	2.5182	3.7676	4.3002	4.1813	3.8417	5.8256	6.0673	7.5206	6.5883	6.3709	1.7682	1.7635

picture of 2-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.309	C1	C2	C7	110.437
C1	C2	H11	108.086	C2	C1	H8	111.348
C2	C1	H9	111.324	C2	C1	H10	110.446
C2	C3	C4	114.966	C2	C3	H12	108.723
C2	C3	H13	108.534	C2	C7	H21	110.361
C2	C7	H22	112.153	C2	C7	H23	110.876
C3	C2	C7	112.033	C3	C2	H11	107.645
C3	C4	C5	112.758	C3	C4	H14	109.326
C3	C4	H15	110.096	C4	C3	H12	109.324
C4	C3	H13	108.789	C4	C5	C6	112.790
C4	C5	H16	109.025	C4	C5	H17	109.101
C5	C4	H14	109.226	C5	C4	H15	108.787
C5	C6	H18	111.628	C5	C6	H19	110.883
C5	C6	H20	110.909	C6	C5	H16	109.690
C6	C5	H17	109.690	C7	C2	H11	108.187
H8	C1	H9	107.948	H8	C1	H10	107.772
H9	C1	H10	107.854	H12	C3	H13	106.140
H14	C4	H15	106.448	H16	C5	H17	106.337
H18	C6	H19	107.778	H18	C6	H20	107.770
H19	C6	H20	107.706	H21	C7	H22	107.969
H21	C7	H23	107.739	H22	C7	H23	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (2-methylhexane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H16 (2-methylhexane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (2-methylhexane)