CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-276.502643
Energy at 298.15K	-276.519855
HF Energy	-276.502643
Nuclear repulsion energy	322.273459

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2996	31.77
2	A	3089	2988	65.49
3	A	3082	2982	40.94
4	A	3081	2981	18.17
5	A	3078	2978	66.21
6	A	3078	2977	45.27
7	A	3047	2948	30.61
8	A	3032	2934	27.09
9	A	3023	2925	25.30
10	A	3020	2922	33.82
11	A	3019	2921	37.93
12	A	3017	2919	16.58
13	A	3008	2910	39.73
14	A	3002	2904	28.23
15	A	2987	2890	8.94
16	A	2971	2874	6.93
17	A	1516	1467	8.57
18	A	1511	1462	8.04
19	A	1508	1459	3.16
20	A	1500	1451	3.57
21	A	1500	1451	2.58
22	A	1498	1450	9.50
23	A	1495	1446	1.11
24	A	1490	1441	0.01
25	A	1479	1431	0.20
26	A	1418	1372	7.11
27	A	1416	1370	2.04
28	A	1412	1366	2.72
29	A	1394	1349	0.72
30	A	1384	1339	0.27
31	A	1377	1332	2.11
32	A	1344	1300	0.13
33	A	1331	1287	0.76
34	A	1308	1265	0.62
35	A	1292	1250	0.43
36	A	1263	1222	1.95
37	A	1201	1162	0.02
38	A	1177	1139	5.24
39	A	1168	1130	0.22
40	A	1087	1051	1.86
41	A	1058	1024	0.28
42	A	1042	1009	0.12
43	A	1029	995	0.47
44	A	995	963	3.23
45	A	974	942	2.48
46	A	937	907	2.11
47	A	880	852	0.84
48	A	869	841	0.47
49	A	821	794	0.24
50	A	775	750	2.55
51	A	742	718	1.75
52	A	505	488	0.13
53	A	437	423	0.15
54	A	375	362	0.12
55	A	320	309	0.03
56	A	295	285	0.00
57	A	257	249	0.00
58	A	239	231	0.00
59	A	212	206	0.02
60	A	153	148	0.01
61	A	107	103	0.01
62	A	78	75	0.00
63	A	64	62	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47429.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 45888.0 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 B3LYP/aug-cc-pVTZ

A	B	C
0.19214	0.03633	0.03273

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.161	-0.173
H2	-0.581	0.092	-1.270
C3	-0.792	1.631	0.206
C4	-1.719	-0.732	0.347
C5	0.796	-0.353	0.314
C6	-3.079	-0.518	-0.318
C7	2.019	0.171	-0.444
C8	3.342	-0.413	0.049
H9	-0.810	1.747	1.294
H10	-0.002	2.274	-0.182
H11	-1.735	2.019	-0.183
H12	-1.816	-0.580	1.429
H13	-1.428	-1.780	0.213
H14	0.804	-1.448	0.252
H15	0.906	-0.109	1.379
H16	-3.817	-1.241	0.038
H17	-3.484	0.476	-0.119
H18	-3.008	-0.632	-1.403
H19	2.064	1.263	-0.368
H20	1.897	-0.056	-1.510
H21	4.197	-0.011	-0.501
H22	3.500	-0.193	1.108
H23	3.359	-1.500	-0.065

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		1.0997	1.5333	1.5421	1.5431	2.5990	2.6080	3.9640	2.1730	2.1898	2.1906	2.1577	2.1554	2.1613	2.1613	3.5391	2.9275	2.8397	2.8660	2.8185	4.7858	4.2861	4.2717
H2	1.0997		2.1427	2.1423	2.1460	2.7421	2.7292	4.1687	3.0603	2.5064	2.4953	3.0435	2.5343	2.5704	3.0441	3.7368	3.1470	2.5361	3.0298	2.4938	4.8403	4.7322	4.4172
C3	1.5333	2.1427		2.5423	2.5442	3.1812	3.2338	4.6141	1.0942	1.0911	1.0912	2.7260	3.4699	3.4689	2.6992	4.1741	2.9473	3.5523	2.9368	3.6086	5.3000	4.7506	5.2071
C4	1.5421	2.1423	2.5423		2.5441	1.5288	3.9266	5.0795	2.8056	3.5030	2.8019	1.0973	1.0960	2.6248	2.8890	2.1808	2.1894	2.1755	4.3364	4.1209	6.0198	5.3024	5.1528
C5	1.5431	2.1460	2.5442	2.5441		3.9301	1.5318	2.5596	2.8201	2.7909	3.5048	2.8494	2.6445	1.0968	1.0976	4.7063	4.3820	4.1831	2.1643	2.1512	3.5136	2.8228	2.8334
C6	2.5990	2.7421	3.1812	1.5288	3.9301		5.1462	6.4318	3.5884	4.1577	2.8740	2.1567	2.1454	4.0337	4.3506	1.0930	1.0916	1.0936	5.4429	5.1376	7.2958	6.7402	6.5179
C7	2.6080	2.7292	3.2338	3.9266	1.5318	5.1462		1.5273	3.6755	2.9283	4.1923	4.3341	4.0154	2.1411	2.1541	6.0244	5.5217	5.1803	1.0946	1.0964	2.1860	2.1763	2.1758
C8	3.9640	4.1687	4.6141	5.0795	2.5596	6.4318	1.5273		4.8427	4.2955	5.6337	5.3418	4.9642	2.7479	2.7914	7.2066	6.8857	6.5167	2.1475	2.1548	1.0932	1.0934	1.0934
H9	2.1730	3.0603	1.0942	2.8056	2.8201	3.5884	3.6755	4.8427		1.7637	1.7638	2.5388	3.7409	3.7289	2.5292	4.4210	3.2810	4.2149	3.3553	4.2942	5.6022	4.7308	5.4569
H10	2.1898	2.5064	1.0911	3.5030	2.7909	4.1577	2.9283	4.2955	1.7637		1.7521	3.7465	4.3165	3.8338	2.9899	5.1927	3.9204	4.3562	2.3078	3.2859	4.7911	4.4741	5.0555
H11	2.1906	2.4953	1.0912	2.8019	3.5048	2.8740	4.1923	5.6337	1.7638	1.7521		3.0594	3.8323	4.3197	3.7339	3.8742	2.3336	3.1839	3.8782	4.3882	6.2778	5.8284	6.1928
H12	2.1577	3.0435	2.7260	1.0973	2.8494	2.1567	4.3341	5.3418	2.5388	3.7465	3.0594		1.7525	3.0013	2.7633	2.5249	2.5090	3.0733	4.6562	4.7645	6.3408	5.3404	5.4650
H13	2.1554	2.5343	3.4699	1.0960	2.6445	2.1454	4.0154	4.9642	3.7409	4.3165	3.8323	1.7525		2.2570	3.0986	2.4561	3.0711	2.5350	4.6680	4.1227	5.9394	5.2545	4.8035
H14	2.1613	2.5704	3.4689	2.6248	1.0968	4.0337	2.1411	2.7479	3.7289	3.8338	4.3197	3.0013	2.2570		1.7538	4.6313	4.7153	4.2350	3.0529	2.4973	3.7605	3.0951	2.5752
H15	2.1613	3.0441	2.6992	2.8890	1.0976	4.3506	2.1541	2.7914	2.5292	2.9899	3.7339	2.7633	3.0986	1.7538		5.0388	4.6758	4.8302	2.5042	3.0541	3.7909	2.6098	3.1685
H16	3.5391	3.7368	4.1741	2.1808	4.7063	1.0930	6.0244	7.2066	4.4210	5.1927	3.8742	2.5249	2.4561	4.6313	5.0388		1.7555	1.7620	6.4049	6.0379	8.1259	7.4695	7.1823
H17	2.9275	3.1470	2.9473	2.1894	4.3820	1.0916	5.5217	6.8857	3.2810	3.9204	2.3336	2.5090	3.0711	4.7153	4.6758	1.7555		1.7620	5.6097	5.5837	7.7063	7.1234	7.1237
H18	2.8397	2.5361	3.5523	2.1755	4.1831	1.0936	5.1803	6.5167	4.2149	4.3562	3.1839	3.0733	2.5350	4.2350	4.8302	1.7620	1.7620		5.5123	4.9396	7.2873	6.9897	6.5638
H19	2.8660	3.0298	2.9368	4.3364	2.1643	5.4429	1.0946	2.1475	3.3553	2.3078	3.8782	4.6562	4.6680	3.0529	2.5042	6.4049	5.6097	5.5123		1.7521	2.4878	2.5218	3.0662
H20	2.8185	2.4938	3.6086	4.1209	2.1512	5.1376	1.0964	2.1548	4.2942	3.2859	4.3882	4.7645	4.1227	2.4973	3.0541	6.0379	5.5837	4.9396	1.7521		2.5118	3.0730	2.5124
H21	4.7858	4.8403	5.3000	6.0198	3.5136	7.2958	2.1860	1.0932	5.6022	4.7911	6.2778	6.3408	5.9394	3.7605	3.7909	8.1259	7.7063	7.2873	2.4878	2.5118		1.7626	1.7628
H22	4.2861	4.7322	4.7506	5.3024	2.8228	6.7402	2.1763	1.0934	4.7308	4.4741	5.8284	5.3404	5.2545	3.0951	2.6098	7.4695	7.1234	6.9897	2.5218	3.0730	1.7626		1.7622
H23	4.2717	4.4172	5.2071	5.1528	2.8334	6.5179	2.1758	1.0934	5.4569	5.0555	6.1928	5.4650	4.8035	2.5752	3.1685	7.1823	7.1237	6.5638	3.0662	2.5124	1.7628	1.7622

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	110.474	C1	C3	H10	112.004
C1	C3	H11	112.064	C1	C4	C6	115.626
C1	C4	H12	108.497	C1	C4	H13	108.392
C1	C5	C7	116.024	C1	C5	H14	108.737
C1	C5	H15	108.692	H2	C1	C3	107.804
H2	C1	C4	107.188	H2	C1	C5	107.401
C3	C1	C4	111.513	C3	C1	C5	111.588
C4	C1	C5	111.101	C4	C6	H16	111.484
C4	C6	H17	112.263	C4	C6	H18	111.028
C5	C7	C8	113.590	C5	C7	H19	109.865
C5	C7	H20	108.741	C6	C4	H12	109.319
C6	C4	H13	108.512	C7	C5	H14	107.939
C7	C5	H15	108.896	C7	C8	H21	111.999
C7	C8	H22	111.200	C7	C8	H23	111.161
C8	C7	H19	108.860	C8	C7	H20	109.326
H9	C3	H10	107.626	H9	C3	H11	107.624
H10	C3	H11	106.815	H12	C4	H13	106.075
H14	C5	H15	106.110	H16	C6	H17	106.948
H16	C6	H18	107.385	H17	C6	H18	107.479
H19	C7	H20	106.194	H21	C8	H22	107.431
H21	C8	H23	107.448	H22	C8	H23	107.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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 (3-methylhexane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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