CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-274.718907
Energy at 298.15K	-274.736306
Nuclear repulsion energy	319.061654

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3016	31.23
2	A	3148	3011	32.93
3	A	3147	3011	68.92
4	A	3142	3006	39.95
5	A	3139	3003	47.64
6	A	3132	2997	6.28
7	A	3123	2988	23.76
8	A	3099	2965	3.42
9	A	3086	2952	7.19
10	A	3072	2939	59.72
11	A	3070	2937	12.67
12	A	3067	2934	18.79
13	A	3062	2929	13.32
14	A	3060	2928	18.30
15	A	3059	2927	0.80
16	A	3046	2914	9.22
17	A	1578	1509	18.95
18	A	1570	1502	9.24
19	A	1567	1499	5.45
20	A	1566	1499	7.26
21	A	1557	1489	6.28
22	A	1555	1488	4.20
23	A	1552	1484	0.75
24	A	1543	1476	0.15
25	A	1532	1466	0.36
26	A	1465	1402	11.27
27	A	1460	1397	6.07
28	A	1448	1385	14.09
29	A	1409	1348	2.00
30	A	1400	1339	5.11
31	A	1398	1337	2.11
32	A	1375	1315	0.58
33	A	1370	1311	0.52
34	A	1354	1295	0.68
35	A	1319	1262	0.68
36	A	1290	1234	1.20
37	A	1230	1177	0.33
38	A	1218	1166	6.16
39	A	1186	1135	1.49
40	A	1114	1066	9.69
41	A	1082	1035	2.56
42	A	1080	1033	0.12
43	A	1039	994	1.35
44	A	996	953	0.02
45	A	973	931	0.03
46	A	962	921	3.35
47	A	944	903	4.05
48	A	921	881	3.27
49	A	841	805	1.66
50	A	809	774	0.27
51	A	752	719	6.25
52	A	482	461	0.34
53	A	440	421	0.20
54	A	408	390	0.10
55	A	323	309	0.02
56	A	303	290	0.03
57	A	265	254	0.01
58	A	248	237	0.00
59	A	233	223	0.01
60	A	146	139	0.01
61	A	133	127	0.03
62	A	82	78	0.01
63	A	62	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48589.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 46485.4 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 B1B95/3-21G

A	B	C
0.20416	0.03355	0.03054

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.824	-0.876	-0.031
C2	-1.633	0.032	-0.367
C3	-0.336	-0.586	0.180
C4	0.933	0.181	-0.212
C5	2.209	-0.525	0.271
C6	3.473	0.252	-0.120
C7	-1.870	1.431	0.218
H8	-3.756	-0.461	-0.426
H9	-2.685	-1.877	-0.451
H10	-2.923	-0.969	1.055
H11	-1.543	0.113	-1.458
H12	-0.409	-0.638	1.275
H13	-0.252	-1.616	-0.189
H14	0.971	0.286	-1.304
H15	0.906	1.191	0.211
H16	2.165	-0.638	1.360
H17	2.245	-1.532	-0.158
H18	4.376	-0.257	0.227
H19	3.536	0.357	-1.207
H20	3.455	1.254	0.317
H21	-1.930	1.366	1.310
H22	-1.062	2.118	-0.044
H23	-2.809	1.850	-0.153

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		1.5352	2.5141	3.9080	5.0545	6.3986	2.5091	1.0938	1.0939	1.0951	2.1572	2.7562	2.6809	4.1683	4.2718	5.1851	5.1128	7.2320	6.5843	6.6404	2.7622	3.4748	2.7290
C2	1.5352		1.5376	2.5757	3.9342	5.1173	1.5342	2.1803	2.1814	2.1653	1.0974	2.1548	2.1578	2.7793	2.8504	4.2257	4.1867	6.0459	5.2468	5.2777	2.1635	2.1870	2.1755
C3	2.5141	1.5376		1.5342	2.5472	3.9119	2.5337	3.4758	2.7536	2.7578	2.1514	1.0982	1.0976	2.1609	2.1684	2.7657	2.7693	4.7241	4.2193	4.2165	2.7621	2.8092	3.4874
C4	3.9080	2.5757	1.5342		1.5354	2.5426	3.0988	4.7383	4.1697	4.2191	2.7733	2.1641	2.1537	1.0973	1.0955	2.1581	2.1583	3.4984	2.7915	2.7912	3.4525	2.7863	4.0984
C5	5.0545	3.9342	2.5472	1.5354		1.5343	4.5231	6.0059	5.1282	5.2105	4.1800	2.8060	2.7315	2.1601	2.1554	1.0959	1.0958	2.1844	2.1727	2.1725	4.6675	4.2170	5.5677
C6	6.3986	5.1173	3.9119	2.5426	1.5343		5.4819	7.2711	6.5243	6.6170	5.1940	4.2201	4.1685	2.7683	2.7541	2.1662	2.1666	1.0931	1.0939	1.0940	5.6994	4.9052	6.4829
C7	2.5091	1.5342	2.5337	3.0988	4.5231	5.4819		2.7483	3.4717	2.7509	2.1567	2.7439	3.4734	3.4201	2.7857	4.6753	5.0839	6.4699	5.6922	5.3286	1.0953	1.0927	1.0940
H8	1.0938	2.1803	3.4758	4.7383	6.0059	7.2711	2.7483		1.7757	1.7738	2.5081	3.7587	3.6969	4.8658	4.9871	6.1871	6.1015	8.1614	7.3791	7.4499	3.1128	3.7495	2.5124
H9	1.0939	2.1814	2.7536	4.1697	5.1282	6.5243	3.4717	1.7757		1.7747	2.5054	3.1132	2.4604	4.3326	4.7693	5.3231	4.9502	7.2765	6.6527	6.9352	3.7671	4.3316	3.7409
H10	1.0951	2.1653	2.7578	4.2191	5.2105	6.6170	2.7509	1.7738	1.7747		3.0641	2.5452	3.0165	4.7226	4.4765	5.1078	5.3380	7.3806	6.9707	6.7948	2.5505	3.7686	3.0689
H11	2.1572	1.0974	2.1514	2.7733	4.1800	5.1940	2.1567	2.5081	2.5054	3.0641		3.0523	2.5034	2.5252	3.1539	4.7173	4.3294	6.1660	5.0911	5.4258	3.0628	2.5005	2.5143
H12	2.7562	2.1548	1.0982	2.1641	2.8060	4.2201	2.7439	3.7587	3.1132	2.5452	3.0523		1.7672	3.0667	2.4912	2.5753	3.1454	4.9134	4.7653	4.4078	2.5166	3.1247	3.7404
H13	2.6809	2.1578	1.0976	2.1537	2.7315	4.1685	3.4734	3.6969	2.4604	3.0165	2.5034	1.7672		2.5214	3.0635	3.0331	2.4987	4.8423	4.3910	4.7164	3.7360	3.8243	4.3074
H14	4.1683	2.7793	2.1609	1.0973	2.1601	2.7683	3.4201	4.8658	4.3326	4.7226	2.5252	3.0667	2.5214		1.7662	3.0611	2.4976	3.7727	2.5673	3.1203	4.0516	3.0134	4.2502
H15	4.2718	2.8504	2.1684	1.0955	2.1554	2.7541	2.7857	4.9871	4.7693	4.4765	3.1539	2.4912	3.0635	1.7662		2.4999	3.0573	3.7607	3.1022	2.5524	3.0462	2.1903	3.7906
H16	5.1851	4.2257	2.7657	2.1581	1.0959	2.1662	4.6753	6.1871	5.3231	5.1078	4.7173	2.5753	3.0331	3.0611	2.4999		1.7637	2.5135	3.0751	2.5161	4.5593	4.4700	5.7637
H17	5.1128	4.1867	2.7693	2.1583	1.0958	2.1666	5.0839	6.1015	4.9502	5.3380	4.3294	3.1454	2.4987	2.4976	3.0573	1.7637		2.5139	2.5171	3.0752	5.2901	4.9270	6.0812
H18	7.2320	6.0459	4.7241	3.4984	2.1844	1.0931	6.4699	8.1614	7.2765	7.3806	6.1660	4.9134	4.8423	3.7727	3.7607	2.5135	2.5139		1.7723	1.7722	6.6013	5.9408	7.4979
H19	6.5843	5.2468	4.2193	2.7915	2.1727	1.0939	5.6922	7.3791	6.6527	6.9707	5.0911	4.7653	4.3910	2.5673	3.1022	3.0751	2.5171	1.7723		1.7707	6.1014	5.0592	6.6030
H20	6.6404	5.2777	4.2165	2.7912	2.1725	1.0940	5.3286	7.4499	6.9352	6.7948	5.4258	4.4078	4.7164	3.1203	2.5524	2.5161	3.0752	1.7722	1.7707		5.4770	4.6134	6.3104
H21	2.7622	2.1635	2.7621	3.4525	4.6675	5.6994	1.0953	3.1128	3.7671	2.5505	3.0628	2.5166	3.7360	4.0516	3.0462	4.5593	5.2901	6.6013	6.1014	5.4770		1.7753	1.7741
H22	3.4748	2.1870	2.8092	2.7863	4.2170	4.9052	1.0927	3.7495	4.3316	3.7686	2.5005	3.1247	3.8243	3.0134	2.1903	4.4700	4.9270	5.9408	5.0592	4.6134	1.7753		1.7711
H23	2.7290	2.1755	3.4874	4.0984	5.5677	6.4829	1.0940	2.5124	3.7409	3.0689	2.5143	3.7404	4.3074	4.2502	3.7906	5.7637	6.0812	7.4979	6.6030	6.3104	1.7741	1.7711

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	109.808	C1	C2	C7	109.666
C1	C2	H11	108.924	C2	C1	H8	110.946
C2	C1	H9	111.023	C2	C1	H10	109.681
C2	C3	C4	113.961	C2	C3	H12	108.522
C2	C3	H13	108.787	C2	C7	H21	109.596
C2	C7	H22	111.620	C2	C7	H23	110.626
C3	C2	C7	111.143	C3	C2	H11	108.307
C3	C4	C5	112.155	C3	C4	H14	109.280
C3	C4	H15	109.969	C4	C3	H12	109.471
C4	C3	H13	108.700	C4	C5	C6	111.842
C4	C5	H16	109.059	C4	C5	H17	109.078
C5	C4	H14	109.133	C5	C4	H15	108.868
C5	C6	H18	111.380	C5	C6	H19	110.394
C5	C6	H20	110.380	C6	C5	H16	109.766
C6	C5	H17	109.805	C7	C2	H11	108.947
H8	C1	H9	108.516	H8	C1	H10	108.256
H9	C1	H10	108.336	H12	C3	H13	107.185
H14	C4	H15	107.311	H16	C5	H17	107.172
H18	C6	H19	108.266	H18	C6	H20	108.257
H19	C6	H20	108.062	H21	C7	H22	108.462
H21	C7	H23	108.262	H22	C7	H23	108.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B1B95/3-21G

States and conformations

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

using model chemistry: B1B95/3-21G

States and conformations

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