CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-276.496818
Energy at 298.15K	-276.514037
HF Energy	-276.496818
Nuclear repulsion energy	318.142678

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2990	38.49
2	A	3089	2982	46.83
3	A	3086	2980	52.98
4	A	3084	2978	87.45
5	A	3082	2975	56.37
6	A	3075	2969	7.05
7	A	3057	2951	51.21
8	A	3032	2927	4.48
9	A	3025	2920	20.86
10	A	3023	2919	48.25
11	A	3023	2918	16.42
12	A	3017	2913	39.69
13	A	3014	2910	50.98
14	A	3004	2900	9.42
15	A	2996	2892	9.70
16	A	2988	2885	4.20
17	A	1517	1464	17.08
18	A	1514	1462	3.79
19	A	1508	1456	4.16
20	A	1504	1452	4.67
21	A	1503	1451	3.75
22	A	1498	1446	2.52
23	A	1493	1441	1.29
24	A	1492	1441	0.44
25	A	1484	1432	0.17
26	A	1427	1378	5.33
27	A	1418	1369	3.32
28	A	1407	1358	7.68
29	A	1401	1353	1.18
30	A	1385	1337	4.08
31	A	1374	1327	2.55
32	A	1346	1300	0.17
33	A	1337	1291	0.39
34	A	1322	1276	0.56
35	A	1287	1243	0.65
36	A	1257	1213	1.03
37	A	1205	1164	0.13
38	A	1193	1151	4.09
39	A	1166	1125	1.34
40	A	1090	1053	2.71
41	A	1064	1027	0.19
42	A	1047	1010	0.54
43	A	1026	991	0.49
44	A	967	933	0.01
45	A	949	917	0.10
46	A	932	900	1.24
47	A	920	888	1.34
48	A	904	873	1.58
49	A	824	795	0.69
50	A	791	764	0.09
51	A	739	713	2.83
52	A	481	464	0.25
53	A	436	421	0.03
54	A	408	394	0.07
55	A	303	292	0.02
56	A	300	290	0.02
57	A	250	241	0.00
58	A	241	233	0.00
59	A	219	211	0.01
60	A	141	136	0.01
61	A	127	123	0.00
62	A	79	76	0.01
63	A	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47512.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 45868.1 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 B3LYP/TZVP

A	B	C
0.20374	0.03309	0.03011

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.820	-0.905	-0.044
C2	-1.643	0.031	-0.343
C3	-0.330	-0.566	0.192
C4	0.944	0.187	-0.202
C5	2.226	-0.509	0.264
C6	3.498	0.245	-0.125
C7	-1.920	1.434	0.209
H8	-3.754	-0.511	-0.453
H9	-2.659	-1.897	-0.472
H10	-2.957	-1.026	1.035
H11	-1.550	0.111	-1.433
H12	-0.391	-0.629	1.286
H13	-0.249	-1.599	-0.166
H14	0.973	0.300	-1.293
H15	0.924	1.201	0.209
H16	2.193	-0.633	1.352
H17	2.259	-1.521	-0.155
H18	4.393	-0.278	0.220
H19	3.576	0.355	-1.210
H20	3.511	1.248	0.310
H21	-1.997	1.413	1.301
H22	-1.133	2.142	-0.056
H23	-2.862	1.828	-0.180

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		1.5329	2.5241	3.9224	5.0709	6.4228	2.5190	1.0928	1.0928	1.0944	2.1395	2.7836	2.6661	4.1719	4.3033	5.2111	5.1178	7.2457	6.6231	6.6969	2.8034	3.4830	2.7370
C2	1.5329		1.5383	2.5957	3.9535	5.1508	1.5332	2.1819	2.1830	2.1776	1.0976	2.1583	2.1519	2.7969	2.8751	4.2461	4.2038	6.0709	5.3013	5.3366	2.1767	2.1913	2.1778
C3	2.5241	1.5383		1.5312	2.5576	3.9261	2.5549	3.4845	2.7635	2.7971	2.1419	1.0975	1.0962	2.1573	2.1667	2.7778	2.7815	4.7324	4.2514	4.2498	2.8149	2.8356	3.5043
C4	3.9224	2.5957	1.5312		1.5312	2.5563	3.1506	4.7560	4.1709	4.2684	2.7820	2.1590	2.1475	1.0969	1.0946	2.1556	2.1559	3.5063	2.8239	2.8250	3.5230	2.8566	4.1446
C5	5.0709	3.9535	2.5576	1.5312		1.5291	4.5789	6.0226	5.1312	5.2654	4.1857	2.8115	2.7380	2.1556	2.1497	1.0955	1.0954	2.1803	2.1775	2.1775	4.7541	4.2913	5.6164
C6	6.4228	5.1508	3.9261	2.5563	1.5291		5.5573	7.2990	6.5285	6.6807	5.2167	4.2280	4.1763	2.7826	2.7662	2.1570	2.1572	1.0923	1.0934	1.0933	5.7961	5.0057	6.5545
C7	2.5190	1.5332	2.5549	3.1506	4.5789	5.5573		2.7546	3.4798	2.7950	2.1413	2.7850	3.4829	3.4514	2.8536	4.7426	5.1312	6.5413	5.7784	5.4355	1.0947	1.0912	1.0928
H8	1.0928	2.1819	3.4845	4.7560	6.0226	7.2990	2.7546		1.7664	1.7650	2.4913	3.7884	3.6810	4.8695	5.0255	6.2160	6.1045	8.1785	7.4202	7.5142	3.1413	3.7508	2.5191
H9	1.0928	2.1830	2.7635	4.1709	5.1312	6.5285	3.4798	1.7664		1.7657	2.4880	3.1374	2.4476	4.3242	4.7856	5.3355	4.9427	7.2691	6.6708	6.9697	3.8130	4.3382	3.7427
H10	1.0944	2.1776	2.7971	4.2684	5.2654	6.6807	2.7950	1.7650	1.7657		3.0608	2.6092	3.0173	4.7569	4.5504	5.1748	5.3729	7.4332	7.0452	6.8948	2.6350	3.8154	3.1043
H11	2.1395	1.0976	2.1419	2.7820	4.1857	5.2167	2.1413	2.4913	2.4880	3.0608		3.0476	2.4945	2.5342	3.1632	4.7243	4.3367	6.1814	5.1371	5.4724	3.0613	2.4893	2.4980
H12	2.7836	2.1583	1.0975	2.1590	2.8115	4.2280	2.7850	3.7884	3.1374	2.6092	3.0476		1.7516	3.0618	2.4974	2.5844	3.1450	4.9136	4.7889	4.4386	2.5984	3.1677	3.7812
H13	2.6661	2.1519	1.0962	2.1475	2.7380	4.1763	3.4829	3.6810	2.4476	3.0173	2.4945	1.7516		2.5240	3.0585	3.0333	2.5093	4.8422	4.4204	4.7402	3.7786	3.8457	4.3095
H14	4.1719	2.7969	2.1573	1.0969	2.1556	2.7826	3.4514	4.8695	4.3242	4.7569	2.5342	3.0618	2.5240		1.7519	3.0580	2.5031	3.7844	2.6051	3.1477	4.0973	3.0595	4.2755
H15	4.3033	2.8751	2.1667	1.0946	2.1497	2.7662	2.8536	5.0255	4.7856	4.5504	3.1632	2.4974	3.0585	1.7519		2.5052	3.0532	3.7711	3.1248	2.5896	3.1256	2.2781	3.8572
H16	5.2111	4.2461	2.7778	2.1556	1.0955	2.1570	4.7426	6.2160	5.3355	5.1748	4.7243	2.5844	3.0333	3.0580	2.5052		1.7502	2.4993	3.0740	2.5216	4.6628	4.5546	5.8270
H17	5.1178	4.2038	2.7815	2.1559	1.0954	2.1572	5.1312	6.1045	4.9427	5.3729	4.3367	3.1450	2.5093	2.5031	3.0532	1.7502		2.4984	2.5232	3.0740	5.3703	4.9937	6.1189
H18	7.2457	6.0709	4.7324	3.5063	2.1803	1.0923	6.5413	8.1785	7.2691	7.4332	6.1814	4.9136	4.8422	3.7844	3.7711	2.4993	2.4984		1.7643	1.7642	6.6978	6.0396	7.5652
H19	6.6231	5.3013	4.2514	2.8239	2.1775	1.0934	5.7784	7.4202	6.6708	7.0452	5.1371	4.7889	4.4204	2.6051	3.1248	3.0740	2.5232	1.7643		1.7637	6.2037	5.1681	6.6845
H20	6.6969	5.3366	4.2498	2.8250	2.1775	1.0933	5.4355	7.5142	6.9697	6.8948	5.4724	4.4386	4.7402	3.1477	2.5896	2.5216	3.0740	1.7642	1.7637		5.5992	4.7442	6.4182
H21	2.8034	2.1767	2.8149	3.5230	4.7541	5.7961	1.0947	3.1413	3.8130	2.6350	3.0613	2.5984	3.7786	4.0973	3.1256	4.6628	5.3703	6.6978	6.2037	5.5992		1.7660	1.7649
H22	3.4830	2.1913	2.8356	2.8566	4.2913	5.0057	1.0912	3.7508	4.3382	3.8154	2.4893	3.1677	3.8457	3.0595	2.2781	4.5546	4.9937	6.0396	5.1681	4.7442	1.7660		1.7611
H23	2.7370	2.1778	3.5043	4.1446	5.6164	6.5545	1.0928	2.5191	3.7427	3.1043	2.4980	3.7812	4.3095	4.2755	3.8572	5.8270	6.1189	7.5652	6.6845	6.4182	1.7649	1.7611

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	110.548	C1	C2	C7	110.482
C1	C2	H11	107.700	C2	C1	H8	111.299
C2	C1	H9	111.387	C2	C1	H10	110.859
C2	C3	C4	115.480	C2	C3	H12	108.786
C2	C3	H13	108.366	C2	C7	H21	110.739
C2	C7	H22	112.124	C2	C7	H23	110.940
C3	C2	C7	112.566	C3	C2	H11	107.524
C3	C4	C5	113.260	C3	C4	H14	109.228
C3	C4	H15	110.096	C4	C3	H12	109.316
C4	C3	H13	108.507	C4	C5	C6	113.296
C4	C5	H16	109.167	C4	C5	H17	109.202
C5	C4	H14	109.093	C5	C4	H15	108.762
C5	C6	H18	111.470	C5	C6	H19	111.177
C5	C6	H20	111.180	C6	C5	H16	109.427
C6	C5	H17	109.451	C7	C2	H11	107.816
H8	C1	H9	107.843	H8	C1	H10	107.611
H9	C1	H10	107.668	H12	C3	H13	105.965
H14	C4	H15	106.150	H16	C5	H17	106.041
H18	C6	H19	107.653	H18	C6	H20	107.645
H19	C6	H20	107.526	H21	C7	H22	107.784
H21	C7	H23	107.576	H22	C7	H23	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.038
3	C	-0.207
4	C	-0.222
5	C	-0.186
6	C	-0.346
7	C	-0.384
8	H	0.119
9	H	0.115
10	H	0.106
11	H	0.109
12	H	0.097
13	H	0.104
14	H	0.096
15	H	0.104
16	H	0.101
17	H	0.102
18	H	0.121
19	H	0.107
20	H	0.107
21	H	0.105
22	H	0.125
23	H	0.119

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

	x	y	z	Total
	0.033	-0.032	-0.080	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.176	-0.361	0.381
y	-0.361	-49.671	0.321
z	0.381	0.321	-48.729

Traceless
	x	y	z
x	-0.976	-0.361	0.381
y	-0.361	-0.219	0.321
z	0.381	0.321	1.195

Polar
3z²-r²	2.390
x²-y²	-0.505
xy	-0.361
xz	0.381
yz	0.321

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

	x	y	z
x	15.001	0.103	-0.020
y	0.103	12.202	-0.047
z	-0.020	-0.047	11.325

<r²> (average value of r²) Å²

<r²>	387.463
(<r²>)^1/2	19.684

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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