CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-274.855988
Energy at 298.15K	-274.873082
Nuclear repulsion energy	320.917413

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3015	22.84
2	A	3071	3013	26.80
3	A	3066	3008	24.83
4	A	3059	3002	33.01
5	A	3053	2996	38.15
6	A	3050	2993	10.19
7	A	3011	2955	52.15
8	A	2991	2935	11.59
9	A	2983	2927	28.41
10	A	2975	2919	23.89
11	A	2974	2919	1.52
12	A	2972	2916	23.15
13	A	2963	2908	40.55
14	A	2947	2892	29.58
15	A	2940	2885	9.23
16	A	2932	2877	4.27
17	A	1471	1444	12.05
18	A	1469	1441	9.55
19	A	1464	1437	10.93
20	A	1459	1432	9.55
21	A	1457	1430	1.59
22	A	1451	1424	2.47
23	A	1444	1417	2.44
24	A	1443	1416	0.36
25	A	1430	1404	0.21
26	A	1379	1353	6.12
27	A	1377	1351	7.09
28	A	1372	1346	9.29
29	A	1365	1339	14.71
30	A	1343	1318	4.53
31	A	1326	1302	0.04
32	A	1292	1267	0.27
33	A	1286	1262	0.80
34	A	1274	1250	0.88
35	A	1227	1204	0.12
36	A	1213	1190	1.88
37	A	1177	1155	1.24
38	A	1171	1149	0.10
39	A	1160	1138	1.90
40	A	1095	1075	0.43
41	A	1091	1071	2.83
42	A	1062	1042	1.85
43	A	1013	994	0.96
44	A	961	943	2.46
45	A	947	929	2.39
46	A	902	885	6.21
47	A	899	882	2.14
48	A	885	869	1.18
49	A	842	826	1.30
50	A	771	757	0.73
51	A	725	711	5.49
52	A	467	458	0.27
53	A	430	422	0.16
54	A	396	388	0.07
55	A	308	302	0.01
56	A	294	288	0.07
57	A	259	254	0.01
58	A	249	245	0.01
59	A	228	224	0.04
60	A	150	147	0.01
61	A	126	124	0.01
62	A	81	80	0.03
63	A	63	62	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46674.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 45802.0 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 LSDA/6-31G*

A	B	C
0.20680	0.03418	0.03105

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.802	-0.860	-0.022
C2	-1.623	0.030	-0.352
C3	-0.334	-0.587	0.159
C4	0.923	0.178	-0.192
C5	2.190	-0.526	0.241
C6	3.439	0.251	-0.104
C7	-1.841	1.421	0.206
H8	-3.747	-0.448	-0.416
H9	-2.673	-1.877	-0.433
H10	-2.914	-0.956	1.075
H11	-1.542	0.108	-1.458
H12	-0.405	-0.692	1.264
H13	-0.249	-1.621	-0.234
H14	0.955	0.350	-1.288
H15	0.896	1.186	0.268
H16	2.147	-0.708	1.334
H17	2.225	-1.530	-0.227
H18	4.356	-0.271	0.216
H19	3.513	0.420	-1.193
H20	3.434	1.245	0.380
H21	-1.889	1.386	1.312
H22	-1.028	2.115	-0.072
H23	-2.791	1.853	-0.154

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		1.5133	2.4897	3.8698	5.0094	6.3392	2.4854	1.1044	1.1046	1.1069	2.1421	2.7246	2.6723	4.1452	4.2358	5.1330	5.0754	7.1862	6.5483	6.5932	2.7667	3.4636	2.7165
C2	1.5133		1.5182	2.5551	3.8986	5.0730	1.5142	2.1779	2.1786	2.1624	1.1115	2.1484	2.1517	2.7617	2.8402	4.1953	4.1543	6.0141	5.2188	5.2519	2.1626	2.1861	2.1740
C3	2.4897	1.5182		1.5119	2.5254	3.8734	2.5105	3.4645	2.7368	2.7629	2.1350	1.1119	1.1101	2.1529	2.1604	2.7472	2.7542	4.7010	4.1996	4.1947	2.7635	2.7989	3.4769
C4	3.8698	2.5551	1.5119		1.5125	2.5189	3.0558	4.7168	4.1486	4.1965	2.7714	2.1535	2.1472	1.1107	1.1091	2.1473	2.1478	3.4869	2.7875	2.7876	3.4093	2.7518	4.0740
C5	5.0094	3.8986	2.5254	1.5125		1.5110	4.4757	5.9737	5.0922	5.1893	4.1488	2.7941	2.7154	2.1522	2.1464	1.1085	1.1084	2.1818	2.1686	2.1683	4.6295	4.1743	5.5335
C6	6.3392	5.0730	3.8734	2.5189	1.5110		5.4162	7.2267	6.4805	6.5732	5.1633	4.1877	4.1380	2.7536	2.7352	2.1580	2.1587	1.1032	1.1051	1.1051	5.6280	4.8403	6.4324
C7	2.4854	1.5142	2.5105	3.0558	4.4757	5.4162		2.7410	3.4609	2.7490	2.1398	2.7642	3.4613	3.3459	2.7468	4.6586	5.0420	6.4237	5.6228	5.2799	1.1073	1.1039	1.1043
H8	1.1044	2.1779	3.4645	4.7168	5.9737	7.2267	2.7410		1.7880	1.7824	2.5017	3.7484	3.6944	4.8486	4.9693	6.1538	6.0725	8.1301	7.3526	7.4203	3.1306	3.7520	2.5055
H9	1.1046	2.1786	2.7368	4.1486	5.0922	6.4805	3.4609	1.7880		1.7836	2.5049	3.0707	2.4460	4.3427	4.7555	5.2651	4.9151	7.2400	6.6423	6.9067	3.7823	4.3327	3.7427
H10	1.1069	2.1624	2.7629	4.1965	5.1893	6.5732	2.7490	1.7824	1.7836		3.0714	2.5297	3.0430	4.7185	4.4447	5.0735	5.3325	7.3530	6.9528	6.7543	2.5674	3.7817	3.0691
H11	2.1421	1.1115	2.1350	2.7714	4.1488	5.1633	2.1398	2.5017	2.5049	3.0714		3.0561	2.4823	2.5142	3.1751	4.6974	4.2882	6.1428	5.0707	5.4241	3.0694	2.4919	2.5106
H12	2.7246	2.1484	1.1119	2.1535	2.7941	4.1877	2.7642	3.7484	3.0707	2.5297	3.0561		1.7700	3.0743	2.4921	2.5531	3.1375	4.8937	4.7564	4.3896	2.5530	3.1696	3.7652
H13	2.6723	2.1517	1.1101	2.1472	2.7154	4.1380	3.4613	3.6944	2.4460	3.0430	2.4823	1.7700		2.5394	3.0734	3.0052	2.4757	4.8202	4.3858	4.7067	3.7578	3.8199	4.3058
H14	4.1452	2.7617	2.1529	1.1107	2.1522	2.7536	3.3459	4.8486	4.3427	4.7185	2.5142	3.0743	2.5394		1.7682	3.0688	2.5049	3.7708	2.5602	3.1187	3.9901	2.9203	4.1924
H15	4.2358	2.8402	2.1604	1.1091	2.1464	2.7352	2.7468	4.9693	4.7555	4.4447	3.1751	2.4921	3.0734	1.7682		2.5082	3.0644	3.7556	3.0941	2.5411	2.9801	2.1629	3.7698
H16	5.1330	4.1953	2.7472	2.1473	1.1085	2.1580	4.6586	6.1538	5.2651	5.0735	4.6974	2.5531	3.0052	3.0688	2.5082		1.7654	2.5145	3.0863	2.5261	4.5465	4.4749	5.7579
H17	5.0754	4.1543	2.7542	2.1478	1.1084	2.1587	5.0420	6.0725	4.9151	5.3325	4.2882	3.1375	2.4757	2.5049	3.0644	1.7654		2.5145	2.5284	3.0866	5.2717	4.8878	6.0505
H18	7.1862	6.0141	4.7010	3.4869	2.1818	1.1032	6.4237	8.1301	7.2400	7.3530	6.1428	4.8937	4.8202	3.7708	3.7556	2.5145	2.5145		1.7823	1.7823	6.5534	5.8965	7.4653
H19	6.5483	5.2188	4.1996	2.7875	2.1686	1.1051	5.6228	7.3526	6.6423	6.9528	5.0707	4.7564	4.3858	2.5602	3.0941	3.0863	2.5284	1.7823		1.7782	6.0318	4.9750	6.5472
H20	6.5932	5.2519	4.1947	2.7876	2.1683	1.1051	5.2799	7.4203	6.9067	6.7543	5.4241	4.3896	4.7067	3.1187	2.5411	2.5261	3.0866	1.7823	1.7782		5.4051	4.5681	6.2766
H21	2.7667	2.1626	2.7635	3.4093	4.6295	5.6280	1.1073	3.1306	3.7823	2.5674	3.0694	2.5530	3.7578	3.9901	2.9801	4.5465	5.2717	6.5534	6.0318	5.4051		1.7847	1.7834
H22	3.4636	2.1861	2.7989	2.7518	4.1743	4.8403	1.1039	3.7520	4.3327	3.7817	2.4919	3.1696	3.8199	2.9203	2.1629	4.4749	4.8878	5.8965	4.9750	4.5681	1.7847		1.7836
H23	2.7165	2.1740	3.4769	4.0740	5.5335	6.4324	1.1043	2.5055	3.7427	3.0691	2.5106	3.7652	4.3058	4.1924	3.7698	5.7579	6.0505	7.4653	6.5472	6.2766	1.7834	1.7836

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	110.423	C1	C2	C7	110.361
C1	C2	H11	108.420	C2	C1	H8	111.659
C2	C1	H9	111.701	C2	C1	H10	110.275
C2	C3	C4	114.970	C2	C3	H12	108.556
C2	C3	H13	108.912	C2	C7	H21	110.201
C2	C7	H22	112.285	C2	C7	H23	111.287
C3	C2	C7	111.768	C3	C2	H11	107.552
C3	C4	C5	113.236	C3	C4	H14	109.402
C3	C4	H15	110.080	C4	C3	H12	109.383
C4	C3	H13	108.993	C4	C5	C6	112.837
C4	C5	H16	109.048	C4	C5	H17	109.091
C5	C4	H14	109.298	C5	C4	H15	108.940
C5	C6	H18	112.206	C5	C6	H19	111.026
C5	C6	H20	111.004	C6	C5	H16	109.986
C6	C5	H17	110.050	C7	C2	H11	108.192
H8	C1	H9	108.075	H8	C1	H10	107.426
H9	C1	H10	107.513	H12	C3	H13	105.616
H14	C4	H15	105.599	H16	C5	H17	105.564
H18	C6	H19	107.623	H18	C6	H20	107.626
H19	C6	H20	107.130	H21	C7	H22	107.632
H21	C7	H23	107.488	H22	C7	H23	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	-0.091
3	C	-0.294
4	C	-0.303
5	C	-0.306
6	C	-0.533
7	C	-0.530
8	H	0.167
9	H	0.168
10	H	0.165
11	H	0.148
12	H	0.146
13	H	0.149
14	H	0.152
15	H	0.155
16	H	0.160
17	H	0.159
18	H	0.172
19	H	0.171
20	H	0.171
21	H	0.164
22	H	0.172
23	H	0.168

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

	x	y	z	Total
	0.023	-0.013	-0.050	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.444	-0.288	0.238
y	-0.288	-48.266	0.202
z	0.238	0.202	-47.612

Traceless
	x	y	z
x	-0.505	-0.288	0.238
y	-0.288	-0.238	0.202
z	0.238	0.202	0.744

Polar
3z²-r²	1.487
x²-y²	-0.178
xy	-0.288
xz	0.238
yz	0.202

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

	x	y	z
x	13.677	-0.005	0.018
y	-0.005	10.978	-0.012
z	0.018	-0.012	10.281

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

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: LSDA/6-31G*

States and conformations

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