CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-273.481048
Energy at 298.15K	-273.498678
Nuclear repulsion energy	317.350049

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	2990	33.30
2	A	3202	2983	95.27
3	A	3198	2980	34.97
4	A	3196	2978	65.03
5	A	3194	2976	29.63
6	A	3187	2969	2.07
7	A	3183	2965	11.68
8	A	3159	2943	1.34
9	A	3149	2934	9.95
10	A	3135	2921	31.51
11	A	3134	2919	27.65
12	A	3131	2917	27.58
13	A	3128	2914	4.74
14	A	3125	2912	15.57
15	A	3124	2911	8.77
16	A	3113	2900	8.94
17	A	1638	1526	16.97
18	A	1633	1521	4.09
19	A	1631	1519	3.86
20	A	1628	1517	6.85
21	A	1624	1513	3.27
22	A	1621	1510	1.44
23	A	1619	1508	0.54
24	A	1613	1503	0.10
25	A	1605	1495	0.28
26	A	1533	1428	6.70
27	A	1527	1422	4.30
28	A	1515	1411	9.24
29	A	1476	1375	0.91
30	A	1468	1368	3.55
31	A	1462	1362	2.24
32	A	1436	1338	0.27
33	A	1426	1329	0.39
34	A	1412	1316	0.41
35	A	1378	1284	0.12
36	A	1347	1255	0.85
37	A	1289	1201	0.19
38	A	1266	1180	5.24
39	A	1225	1141	1.03
40	A	1150	1071	7.53
41	A	1121	1045	1.39
42	A	1086	1012	0.32
43	A	1046	975	0.63
44	A	1023	953	0.32
45	A	1010	941	0.99
46	A	991	923	1.24
47	A	971	905	1.26
48	A	937	873	2.51
49	A	859	801	1.03
50	A	826	769	0.13
51	A	771	719	4.55
52	A	505	470	0.36
53	A	455	424	0.15
54	A	430	400	0.09
55	A	319	297	0.03
56	A	316	294	0.01
57	A	269	251	0.00
58	A	254	237	0.00
59	A	246	230	0.01
60	A	151	140	0.01
61	A	136	127	0.03
62	A	86	80	0.00
63	A	63	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49979.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 46561.3 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 CID/3-21G

A	B	C
0.20213	0.03296	0.03004

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.833	-0.902	-0.046
C2	-1.643	0.033	-0.359
C3	-0.334	-0.573	0.199
C4	0.945	0.183	-0.221
C5	2.228	-0.511	0.288
C6	3.506	0.246	-0.134
C7	-1.915	1.438	0.221
H8	-3.761	-0.498	-0.454
H9	-2.671	-1.893	-0.474
H10	-2.949	-1.007	1.035
H11	-1.544	0.116	-1.445
H12	-0.398	-0.601	1.291
H13	-0.253	-1.608	-0.148
H14	0.983	0.247	-1.313
H15	0.921	1.204	0.164
H16	2.186	-0.581	1.378
H17	2.260	-1.531	-0.101
H18	4.401	-0.258	0.234
H19	3.569	0.307	-1.222
H20	3.496	1.262	0.265
H21	-1.993	1.380	1.309
H22	-1.118	2.137	-0.032
H23	-2.853	1.837	-0.170

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		1.5453	2.5330	3.9355	5.0871	6.4432	2.5284	1.0914	1.0914	1.0922	2.1579	2.7944	2.6771	4.1819	4.3100	5.2278	5.1327	7.2681	6.6211	6.6958	2.7835	3.4902	2.7417
C2	1.5453		1.5467	2.5969	3.9623	5.1588	1.5444	2.1855	2.1860	2.1746	1.0938	2.1621	2.1608	2.8023	2.8673	4.2499	4.2134	6.0801	5.2908	5.3205	2.1720	2.1937	2.1800
C3	2.5330	1.5467		1.5442	2.5638	3.9403	2.5581	3.4899	2.7673	2.7798	2.1541	1.0946	1.0943	2.1655	2.1757	2.7827	2.7818	4.7452	4.2458	4.2467	2.7924	2.8304	3.5052
C4	3.9355	2.5969	1.5442		1.5446	2.5629	3.1545	4.7615	4.1779	4.2617	2.7747	2.1696	2.1560	1.0940	1.0917	2.1638	2.1641	3.5130	2.8109	2.8111	3.5225	2.8478	4.1429
C5	5.0871	3.9623	2.5638	1.5446		1.5447	4.5786	6.0349	5.1468	5.2537	4.1979	2.8120	2.7469	2.1651	2.1600	1.0927	1.0926	2.1884	2.1795	2.1796	4.7361	4.2785	5.6154
C6	6.4432	5.1588	3.9403	2.5629	1.5447		5.5617	7.3124	6.5459	6.6788	5.2190	4.2416	4.1912	2.7850	2.7733	2.1707	2.1707	1.0908	1.0913	1.0913	5.7973	4.9966	6.5549
C7	2.5284	1.5444	2.5581	3.1545	4.5786	5.5617		2.7591	3.4861	2.7772	2.1590	2.7577	3.4893	3.4882	2.8458	4.7155	5.1336	6.5393	5.7824	5.4133	1.0924	1.0897	1.0915
H8	1.0914	2.1855	3.4899	4.7615	6.0349	7.3124	2.7591		1.7712	1.7707	2.5054	3.7903	3.6927	4.8785	5.0201	6.2241	6.1201	8.1946	7.4147	7.5017	3.1235	3.7563	2.5208
H9	1.0914	2.1860	2.7673	4.1779	5.1468	6.5459	3.4861	1.7712		1.7713	2.5002	3.1542	2.4568	4.3169	4.7858	5.3617	4.9588	7.2929	6.6591	6.9661	3.7878	4.3420	3.7466
H10	1.0922	2.1746	2.7798	4.2617	5.2537	6.6788	2.7772	1.7707	1.7713		3.0637	2.5958	3.0048	4.7480	4.5415	5.1646	5.3575	7.4312	7.0221	6.8757	2.5856	3.7919	3.0900
H11	2.1579	1.0938	2.1541	2.7747	4.1979	5.2190	2.1590	2.5054	2.5002	3.0637		3.0517	2.5140	2.5335	3.1384	4.7298	4.3581	6.1885	5.1216	5.4435	3.0631	2.5031	2.5101
H12	2.7944	2.1621	1.0946	2.1696	2.8120	4.2416	2.7577	3.7903	3.1542	2.5958	3.0517		1.7617	3.0668	2.5039	2.5861	3.1416	4.9258	4.7832	4.4367	2.5433	3.1250	3.7554
H13	2.6771	2.1608	1.0943	2.1560	2.7469	4.1912	3.4893	3.6927	2.4568	3.0048	2.5140	1.7617		2.5146	3.0630	3.0550	2.5148	4.8604	4.4078	4.7386	3.7515	3.8451	4.3155
H14	4.1819	2.8023	2.1655	1.0940	2.1651	2.7850	3.4882	4.8785	4.3169	4.7480	2.5335	3.0668	2.5146		1.7613	3.0617	2.5025	3.7854	2.5888	3.1356	4.1246	3.1028	4.3065
H15	4.3100	2.8673	2.1757	1.0917	2.1600	2.7733	2.8458	5.0201	4.7858	4.5415	3.1384	2.5039	3.0630	1.7613		2.5024	3.0576	3.7753	3.1211	2.5773	3.1357	2.2503	3.8408
H16	5.2278	4.2499	2.7827	2.1638	1.0927	2.1707	4.7155	6.2241	5.3617	5.1646	4.7298	2.5861	3.0550	3.0617	2.5024		1.7597	2.5132	3.0758	2.5196	4.6170	4.5046	5.7995
H17	5.1327	4.2134	2.7818	2.1641	1.0926	2.1707	5.1336	6.1201	4.9588	5.3575	4.3581	3.1416	2.5148	2.5025	3.0576	1.7597		2.5129	2.5199	3.0759	5.3435	4.9874	6.1232
H18	7.2681	6.0801	4.7452	3.5130	2.1884	1.0908	6.5393	8.1946	7.2929	7.4312	6.1885	4.9258	4.8604	3.7854	3.7753	2.5132	2.5129		1.7692	1.7692	6.6872	6.0216	7.5607
H19	6.6211	5.2908	4.2458	2.8109	2.1795	1.0913	5.7824	7.4147	6.6591	7.0221	5.1216	4.7832	4.4078	2.5888	3.1211	3.0758	2.5199	1.7692		1.7683	6.2045	5.1705	6.6851
H20	6.6958	5.3205	4.2467	2.8111	2.1796	1.0913	5.4133	7.5017	6.9661	6.8757	5.4435	4.4367	4.7386	3.1356	2.5773	2.5196	3.0759	1.7692	1.7683		5.5884	4.7048	6.3891
H21	2.7835	2.1720	2.7924	3.5225	4.7361	5.7973	1.0924	3.1235	3.7878	2.5856	3.0631	2.5433	3.7515	4.1246	3.1357	4.6170	5.3435	6.6872	6.2045	5.5884		1.7711	1.7704
H22	3.4902	2.1937	2.8304	2.8478	4.2785	4.9966	1.0897	3.7563	4.3420	3.7919	2.5031	3.1250	3.8451	3.1028	2.2503	4.5046	4.9874	6.0216	5.1705	4.7048	1.7711		1.7665
H23	2.7417	2.1800	3.5052	4.1429	5.6154	6.5549	1.0915	2.5208	3.7466	3.0900	2.5101	3.7554	4.3155	4.3065	3.8408	5.7995	6.1232	7.5607	6.6851	6.3891	1.7704	1.7665

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	110.007	C1	C2	C7	109.836
C1	C2	H11	108.486	C2	C1	H8	110.787
C2	C1	H9	110.832	C2	C1	H10	109.886
C2	C3	C4	114.315	C2	C3	H12	108.677
C2	C3	H13	108.592	C2	C7	H21	109.728
C2	C7	H22	111.609	C2	C7	H23	110.413
C3	C2	C7	111.698	C3	C2	H11	108.097
C3	C4	C5	112.207	C3	C4	H14	109.150
C3	C4	H15	110.075	C4	C3	H12	109.434
C4	C3	H13	108.399	C4	C5	C6	112.118
C4	C5	H16	109.057	C4	C5	H17	109.089
C5	C4	H14	109.086	C5	C4	H15	108.818
C5	C6	H18	111.104	C5	C6	H19	110.366
C5	C6	H20	110.376	C6	C5	H16	109.590
C6	C5	H17	109.597	C7	C2	H11	108.635
H8	C1	H9	108.468	H8	C1	H10	108.369
H9	C1	H10	108.425	H12	C3	H13	107.188
H14	C4	H15	107.381	H16	C5	H17	107.264
H18	C6	H19	108.343	H18	C6	H20	108.338
H19	C6	H20	108.228	H21	C7	H22	108.518
H21	C7	H23	108.323	H22	C7	H23	108.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/3-21G

States and conformations

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