CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-276.444047
Energy at 298.15K	-276.461089
HF Energy	-276.444047
Nuclear repulsion energy	321.633911

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2999	33.52
2	A	3102	2993	85.07
3	A	3099	2991	30.17
4	A	3096	2987	96.42
5	A	3095	2987	9.84
6	A	3094	2985	33.01
7	A	3060	2953	37.67
8	A	3044	2937	26.21
9	A	3028	2922	20.58
10	A	3027	2921	19.61
11	A	3025	2919	48.51
12	A	3024	2918	24.04
13	A	3016	2911	39.91
14	A	3008	2903	39.08
15	A	2993	2889	14.34
16	A	2981	2876	9.22
17	A	1525	1472	5.46
18	A	1521	1467	3.63
19	A	1518	1465	2.20
20	A	1512	1459	3.45
21	A	1510	1457	0.84
22	A	1509	1456	5.89
23	A	1503	1451	0.73
24	A	1496	1444	0.07
25	A	1484	1432	0.04
26	A	1418	1369	4.04
27	A	1416	1366	0.58
28	A	1413	1363	1.48
29	A	1390	1341	0.69
30	A	1378	1329	0.71
31	A	1376	1328	3.02
32	A	1335	1288	0.06
33	A	1327	1281	0.85
34	A	1301	1256	1.34
35	A	1284	1239	1.53
36	A	1258	1214	4.52
37	A	1201	1159	0.02
38	A	1175	1133	6.52
39	A	1168	1127	0.24
40	A	1085	1047	1.24
41	A	1057	1020	0.47
42	A	1041	1005	0.10
43	A	1027	991	0.32
44	A	989	955	3.56
45	A	961	928	1.75
46	A	934	901	1.67
47	A	880	849	0.83
48	A	858	828	0.50
49	A	815	787	0.15
50	A	766	739	2.91
51	A	731	705	1.59
52	A	486	469	0.16
53	A	419	404	0.13
54	A	364	351	0.12
55	A	311	300	0.03
56	A	283	273	0.00
57	A	254	245	0.00
58	A	237	229	0.01
59	A	209	202	0.03
60	A	144	139	0.01
61	A	104	100	0.01
62	A	73	70	0.00
63	A	64	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47451.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 45790.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.19187	0.03625	0.03266

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.155	-0.174
H2	-0.581	0.090	-1.276
C3	-0.789	1.627	0.212
C4	-1.723	-0.738	0.346
C5	0.798	-0.363	0.315
C6	-3.084	-0.507	-0.320
C7	2.018	0.176	-0.446
C8	3.346	-0.408	0.047
H9	-0.807	1.738	1.304
H10	0.006	2.273	-0.174
H11	-1.735	2.020	-0.177
H12	-1.817	-0.590	1.433
H13	-1.436	-1.791	0.208
H14	0.808	-1.462	0.247
H15	0.907	-0.123	1.384
H16	-3.833	-1.225	0.033
H17	-3.479	0.495	-0.116
H18	-3.011	-0.615	-1.410
H19	2.056	1.271	-0.363
H20	1.895	-0.046	-1.516
H21	4.204	-0.000	-0.501
H22	3.503	-0.192	1.111
H23	3.367	-1.498	-0.072

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		1.1032	1.5370	1.5453	1.5461	2.5991	2.6069	3.9671	2.1783	2.1958	2.1965	2.1641	2.1623	2.1688	2.1680	3.5445	2.9248	2.8385	2.8636	2.8175	4.7920	4.2891	4.2752
H2	1.1032		2.1494	2.1497	2.1528	2.7448	2.7295	4.1734	3.0695	2.5143	2.5031	3.0542	2.5436	2.5799	3.0548	3.7439	3.1479	2.5345	3.0297	2.4910	4.8476	4.7380	4.4217
C3	1.5370	2.1494		2.5465	2.5476	3.1780	3.2285	4.6123	1.0977	1.0952	1.0953	2.7317	3.4787	3.4777	2.7045	4.1748	2.9365	3.5490	2.9251	3.6045	5.3001	4.7478	5.2080
C4	1.5453	2.1497	2.5465		2.5481	1.5332	3.9315	5.0884	2.8086	3.5110	2.8074	1.1007	1.0998	2.6339	2.8930	2.1880	2.1950	2.1815	4.3380	4.1273	6.0321	5.3090	5.1627
C5	1.5461	2.1528	2.5476	2.5481		3.9355	1.5359	2.5631	2.8226	2.7952	3.5121	2.8529	2.6529	1.1007	1.1011	4.7181	4.3828	4.1886	2.1709	2.1581	3.5215	2.8250	2.8354
C6	2.5991	2.7448	3.1780	1.5332	3.9355		5.1488	6.4411	3.5862	4.1587	2.8675	2.1643	2.1550	4.0473	4.3562	1.0964	1.0956	1.0970	5.4386	5.1409	7.3073	6.7474	6.5309
C7	2.6069	2.7295	3.2285	3.9315	1.5359	5.1488		1.5320	3.6720	2.9187	4.1907	4.3390	4.0280	2.1507	2.1616	6.0352	5.5162	5.1817	1.0986	1.0999	2.1934	2.1823	2.1816
C8	3.9671	4.1734	4.6123	5.0884	2.5631	6.4411	1.5320		4.8408	4.2884	5.6361	5.3495	4.9805	2.7554	2.7963	7.2251	6.8865	6.5254	2.1563	2.1634	1.0966	1.0969	1.0969
H9	2.1783	3.0695	1.0977	2.8086	2.8226	3.5862	3.6720	4.8408		1.7700	1.7702	2.5410	3.7486	3.7367	2.5311	4.4218	3.2713	4.2145	3.3460	4.2936	5.6024	4.7260	5.4577
H10	2.1958	2.5143	1.0952	3.5110	2.7952	4.1587	2.9187	4.2884	1.7700		1.7599	3.7555	4.3290	3.8427	2.9965	5.1978	3.9132	4.3559	2.2896	3.2777	4.7845	4.4669	5.0520
H11	2.1965	2.5031	1.0953	2.8074	3.5121	2.8675	4.1907	5.6361	1.7702	1.7599		3.0672	3.8419	4.3324	3.7427	3.8696	2.3175	3.1771	3.8693	4.3864	6.2816	5.8299	6.1982
H12	2.1641	3.0542	2.7317	1.1007	2.8529	2.1643	4.3390	5.3495	2.5410	3.7555	3.0672		1.7578	3.0098	2.7644	2.5348	2.5168	3.0831	4.6574	4.7721	6.3517	5.3445	5.4741
H13	2.1623	2.5436	3.4787	1.0998	2.6529	2.1550	4.0280	4.9805	3.7486	4.3290	3.8419	1.7578		2.2683	3.1071	2.4688	3.0826	2.5454	4.6789	4.1364	5.9594	5.2687	4.8195
H14	2.1688	2.5799	3.4777	2.6339	1.1007	4.0473	2.1507	2.7554	3.7367	3.8427	4.3324	3.0098	2.2683		1.7589	4.6516	4.7262	4.2483	3.0651	2.5089	3.7719	3.1012	2.5787
H15	2.1680	3.0548	2.7045	2.8930	1.1011	4.3562	2.1616	2.7963	2.5311	2.9965	3.7427	2.7644	3.1071	1.7589		5.0500	4.6760	4.8371	2.5131	3.0647	3.8000	2.6110	3.1723
H16	3.5445	3.7439	4.1748	2.1880	4.7181	1.0964	6.0352	7.2251	4.4218	5.1978	3.8696	2.5348	2.4688	4.6516	5.0500		1.7621	1.7682	6.4081	6.0493	8.1468	7.4856	7.2052
H17	2.9248	3.1479	2.9365	2.1950	4.3828	1.0956	5.5162	6.8865	3.2713	3.9132	2.3175	2.5168	3.0826	4.7262	4.6760	1.7621		1.7679	5.5947	5.5796	7.7083	7.1217	7.1299
H18	2.8385	2.5345	3.5490	2.1815	4.1886	1.0970	5.1817	6.5254	4.2145	4.3559	3.1771	3.0831	2.5454	4.2483	4.8371	1.7682	1.7679		5.5073	4.9403	7.2980	6.9973	6.5761
H19	2.8636	3.0297	2.9251	4.3380	2.1709	5.4386	1.0986	2.1563	3.3460	2.2896	3.8693	4.6574	4.6789	3.0651	2.5131	6.4081	5.5947	5.5073		1.7572	2.4991	2.5309	3.0769
H20	2.8175	2.4910	3.6045	4.1273	2.1581	5.1409	1.0999	2.1634	4.2936	3.2777	4.3864	4.7721	4.1364	2.5089	3.0647	6.0493	5.5796	4.9403	1.7572		2.5224	3.0834	2.5217
H21	4.7920	4.8476	5.3001	6.0321	3.5215	7.3073	2.1934	1.0966	5.6024	4.7845	6.2816	6.3517	5.9594	3.7719	3.8000	8.1468	7.7083	7.2980	2.4991	2.5224		1.7687	1.7689
H22	4.2891	4.7380	4.7478	5.3090	2.8250	6.7474	2.1823	1.0969	4.7260	4.4669	5.8299	5.3445	5.2687	3.1012	2.6110	7.4856	7.1217	6.9973	2.5309	3.0834	1.7687		1.7675
H23	4.2752	4.4217	5.2080	5.1627	2.8354	6.5309	2.1816	1.0969	5.4577	5.0520	6.1982	5.4741	4.8195	2.5787	3.1723	7.2052	7.1299	6.5761	3.0769	2.5217	1.7689	1.7675

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	110.430	C1	C3	H10	111.970
C1	C3	H11	112.023	C1	C4	C6	115.189
C1	C4	H12	108.579	C1	C4	H13	108.492
C1	C5	C7	115.526	C1	C5	H14	108.884
C1	C5	H15	108.803	H2	C1	C3	107.866
H2	C1	C4	107.346	H2	C1	C5	107.523
C3	C1	C4	111.415	C3	C1	C5	111.444
C4	C1	C5	111.026	C4	C6	H16	111.546
C4	C6	H17	112.151	C4	C6	H18	110.983
C5	C7	C8	113.329	C5	C7	H19	109.866
C5	C7	H20	108.798	C6	C4	H12	109.414
C6	C4	H13	108.742	C7	C5	H14	108.177
C7	C5	H15	108.996	C7	C8	H21	112.048
C7	C8	H22	111.144	C7	C8	H23	111.090
C8	C7	H19	108.998	C8	C7	H20	109.471
H9	C3	H10	107.634	H9	C3	H11	107.644
H10	C3	H11	106.914	H12	C4	H13	106.033
H14	C5	H15	106.041	H16	C6	H17	107.003
H16	C6	H18	107.444	H17	C6	H18	107.465
H19	C7	H20	106.127	H21	C8	H22	107.481
H21	C8	H23	107.499	H22	C8	H23	107.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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