CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-274.964899
Energy at 298.15K	-274.981965
Nuclear repulsion energy	322.158098

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3014	13.09
2	A	3047	3014	29.59
3	A	3041	3008	22.85
4	A	3032	2999	29.89
5	A	3027	2994	34.53
6	A	3024	2991	11.18
7	A	2989	2956	45.19
8	A	2969	2937	10.72
9	A	2960	2928	30.73
10	A	2953	2921	16.10
11	A	2952	2920	13.31
12	A	2949	2917	21.96
13	A	2944	2912	38.61
14	A	2928	2896	30.12
15	A	2922	2890	6.22
16	A	2911	2879	3.36
17	A	1433	1418	15.65
18	A	1430	1414	10.67
19	A	1425	1409	11.06
20	A	1420	1405	8.95
21	A	1419	1403	2.85
22	A	1412	1396	2.52
23	A	1406	1391	0.34
24	A	1405	1389	2.47
25	A	1392	1377	0.20
26	A	1351	1336	3.10
27	A	1343	1328	7.79
28	A	1339	1325	14.26
29	A	1332	1318	15.04
30	A	1320	1305	5.03
31	A	1305	1291	0.57
32	A	1274	1260	0.27
33	A	1268	1254	0.91
34	A	1255	1241	0.61
35	A	1213	1200	1.16
36	A	1196	1183	1.31
37	A	1164	1152	1.02
38	A	1156	1143	0.08
39	A	1149	1136	1.71
40	A	1087	1075	0.58
41	A	1081	1069	2.46
42	A	1052	1040	1.35
43	A	1002	991	0.64
44	A	950	940	2.32
45	A	935	925	1.85
46	A	892	882	5.16
47	A	886	876	1.64
48	A	874	864	1.06
49	A	836	827	1.14
50	A	760	752	0.53
51	A	713	705	5.19
52	A	465	460	0.23
53	A	427	422	0.13
54	A	392	388	0.06
55	A	305	301	0.01
56	A	292	289	0.04
57	A	251	248	0.01
58	A	241	239	0.01
59	A	221	219	0.03
60	A	146	144	0.02
61	A	126	124	0.01
62	A	77	76	0.03
63	A	60	60	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46084.5 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 45582.2 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/cc-pVTZ

A	B	C
0.20844	0.03442	0.03130

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.790	-0.858	-0.025
C2	-1.616	0.031	-0.351
C3	-0.332	-0.582	0.161
C4	0.920	0.172	-0.199
C5	2.181	-0.519	0.251
C6	3.426	0.249	-0.107
C7	-1.836	1.414	0.208
H8	-3.732	-0.447	-0.417
H9	-2.660	-1.870	-0.437
H10	-2.900	-0.954	1.068
H11	-1.531	0.111	-1.452
H12	-0.404	-0.673	1.263
H13	-0.252	-1.617	-0.219
H14	0.956	0.321	-1.295
H15	0.892	1.186	0.239
H16	2.135	-0.677	1.343
H17	2.217	-1.529	-0.194
H18	4.341	-0.262	0.224
H19	3.501	0.394	-1.196
H20	3.418	1.249	0.353
H21	-1.893	1.372	1.309
H22	-1.025	2.106	-0.059
H23	-2.780	1.846	-0.155

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		1.5075	2.4799	3.8541	4.9903	6.3143	2.4752	1.1001	1.1003	1.1029	2.1350	2.7178	2.6562	4.1275	4.2191	5.1144	5.0546	7.1600	6.5197	6.5664	2.7488	3.4503	2.7076
C2	1.5075		1.5122	2.5450	3.8842	5.0532	1.5085	2.1698	2.1703	2.1520	1.1074	2.1381	2.1434	2.7557	2.8237	4.1764	4.1417	5.9922	5.1990	5.2273	2.1521	2.1783	2.1657
C3	2.4799	1.5122		1.5055	2.5161	3.8586	2.4998	3.4511	2.7271	2.7482	2.1263	1.1080	1.1057	2.1439	2.1518	2.7372	2.7427	4.6847	4.1815	4.1778	2.7512	2.7849	3.4626
C4	3.8541	2.5450	1.5055		1.5065	2.5089	3.0506	4.6981	4.1288	4.1791	2.7542	2.1457	2.1387	1.1066	1.1049	2.1383	2.1389	3.4741	2.7754	2.7756	3.4096	2.7467	4.0617
C5	4.9903	3.8842	2.5161	1.5065		1.5056	4.4585	5.9513	5.0737	5.1649	4.1330	2.7806	2.7106	2.1435	2.1377	1.1042	1.1041	2.1750	2.1601	2.1597	4.6142	4.1552	5.5113
C6	6.3143	5.0532	3.8586	2.5089	1.5056		5.3990	7.1985	6.4534	6.5457	5.1387	4.1709	4.1257	2.7414	2.7243	2.1509	2.1516	1.0988	1.1010	1.1009	5.6175	4.8232	6.4087
C7	2.4752	1.5085	2.4998	3.0506	4.4585	5.3990		2.7290	3.4471	2.7351	2.1330	2.7427	3.4470	3.3543	2.7375	4.6293	5.0252	6.4006	5.6120	5.2586	1.1033	1.0995	1.1000
H8	1.1001	2.1698	3.4511	4.6981	5.9513	7.1985	2.7290		1.7818	1.7760	2.4951	3.7349	3.6771	4.8313	4.9470	6.1294	6.0510	8.1005	7.3229	7.3884	3.1093	3.7385	2.4967
H9	1.1003	2.1703	2.7271	4.1288	5.0737	6.4534	3.4471	1.7818		1.7776	2.4960	3.0682	2.4317	4.3151	4.7343	5.2522	4.8957	7.2141	6.6076	6.8775	3.7611	4.3165	3.7292
H10	1.1029	2.1520	2.7482	4.1791	5.1649	6.5457	2.7351	1.7760	1.7776		3.0592	2.5193	3.0181	4.6988	4.4322	5.0499	5.3015	7.3226	6.9216	6.7290	2.5460	3.7621	3.0587
H11	2.1350	1.1074	2.1263	2.7542	4.1330	5.1387	2.1330	2.4951	2.4960	3.0592		3.0430	2.4785	2.5017	3.1444	4.6770	4.2808	6.1183	5.0466	5.3900	3.0573	2.4865	2.5009
H12	2.7178	2.1381	1.1080	2.1457	2.7806	4.1709	2.7427	3.7349	3.0682	2.5193	3.0430		1.7639	3.0629	2.4869	2.5400	3.1183	4.8747	4.7360	4.3737	2.5298	3.1400	3.7427
H13	2.6562	2.1434	1.1057	2.1387	2.7106	4.1257	3.4470	3.6771	2.4317	3.0181	2.4785	1.7639		2.5245	3.0618	3.0033	2.4707	4.8089	4.3677	4.6913	3.7364	3.8063	4.2887
H14	4.1275	2.7557	2.1439	1.1066	2.1435	2.7414	3.3543	4.8313	4.3151	4.6988	2.5017	3.0629	2.5245		1.7615	3.0563	2.4950	3.7552	2.5472	3.1040	4.0000	2.9392	4.1935
H15	4.2191	2.8237	2.1518	1.1049	2.1377	2.7243	2.7375	4.9470	4.7343	4.4322	3.1444	2.4869	3.0618	1.7615		2.4971	3.0520	3.7410	3.0810	2.5296	2.9888	2.1466	3.7514
H16	5.1144	4.1764	2.7372	2.1383	1.1042	2.1509	4.6293	6.1294	5.2522	5.0499	4.6770	2.5400	3.0033	3.0563	2.4971		1.7585	2.5081	3.0750	2.5170	4.5188	4.4379	5.7245
H17	5.0546	4.1417	2.7427	2.1389	1.1041	2.1516	5.0252	6.0510	4.8957	5.3015	4.2808	3.1183	2.4707	2.4950	3.0520	1.7585		2.5079	2.5195	3.0752	5.2499	4.8727	6.0306
H18	7.1600	5.9922	4.6847	3.4741	2.1750	1.0988	6.4006	8.1005	7.2141	7.3226	6.1183	4.8747	4.8089	3.7552	3.7410	2.5081	2.5079		1.7753	1.7754	6.5349	5.8720	7.4363
H19	6.5197	5.1990	4.1815	2.7754	2.1601	1.1010	5.6120	7.3229	6.6076	6.9216	5.0466	4.7360	4.3677	2.5472	3.0810	3.0750	2.5195	1.7753		1.7714	6.0266	4.9705	6.5300
H20	6.5664	5.2273	4.1778	2.7756	2.1597	1.1009	5.2586	7.3884	6.8775	6.7290	5.3900	4.3737	4.6913	3.1040	2.5296	2.5170	3.0752	1.7754	1.7714		5.3974	4.5433	6.2474
H21	2.7488	2.1521	2.7512	3.4096	4.6142	5.6175	1.1033	3.1093	3.7611	2.5460	3.0573	2.5298	3.7364	4.0000	2.9888	4.5188	5.2499	6.5349	6.0266	5.3974		1.7789	1.7771
H22	3.4503	2.1783	2.7849	2.7467	4.1552	4.8232	1.0995	3.7385	4.3165	3.7621	2.4865	3.1400	3.8063	2.9392	2.1466	4.4379	4.8727	5.8720	4.9705	4.5433	1.7789		1.7771
H23	2.7076	2.1657	3.4626	4.0617	5.5113	6.4087	1.1000	2.4967	3.7292	3.0587	2.5009	3.7427	4.2887	4.1935	3.7514	5.7245	6.0306	7.4363	6.5300	6.2474	1.7771	1.7771

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	110.422	C1	C2	C7	110.307
C1	C2	H11	108.502	C2	C1	H8	111.676
C2	C1	H9	111.708	C2	C1	H10	110.089
C2	C3	C4	114.997	C2	C3	H12	108.393
C2	C3	H13	108.934	C2	C7	H21	109.995
C2	C7	H22	112.333	C2	C7	H23	111.280
C3	C2	C7	111.694	C3	C2	H11	107.522
C3	C4	C5	113.302	C3	C4	H14	109.368
C3	C4	H15	110.094	C4	C3	H12	109.433
C4	C3	H13	109.016	C4	C5	C6	112.801
C4	C5	H16	109.001	C4	C5	H17	109.054
C5	C4	H14	109.268	C5	C4	H15	108.918
C5	C6	H18	112.315	C5	C6	H19	110.980
C5	C6	H20	110.954	C6	C5	H16	110.052
C6	C5	H17	110.115	C7	C2	H11	108.276
H8	C1	H9	108.151	H8	C1	H10	107.456
H9	C1	H10	107.577	H12	C3	H13	105.657
H14	C4	H15	105.599	H16	C5	H17	105.552
H18	C6	H19	107.616	H18	C6	H20	107.625
H19	C6	H20	107.123	H21	C7	H22	107.720
H21	C7	H23	107.522	H22	C7	H23	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.346
2	C	-0.099
3	C	-0.184
4	C	-0.203
5	C	-0.215
6	C	-0.357
7	C	-0.345
8	H	0.113
9	H	0.111
10	H	0.106
11	H	0.113
12	H	0.100
13	H	0.100
14	H	0.103
15	H	0.106
16	H	0.110
17	H	0.110
18	H	0.118
19	H	0.111
20	H	0.111
21	H	0.107
22	H	0.116
23	H	0.113

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

	x	y	z	Total
	0.032	-0.027	-0.085	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.710	-0.387	0.376
y	-0.387	-49.508	0.312
z	0.376	0.312	-48.644

Traceless
	x	y	z
x	-0.634	-0.387	0.376
y	-0.387	-0.331	0.312
z	0.376	0.312	0.966

Polar
3z²-r²	1.932
x²-y²	-0.202
xy	-0.387
xz	0.376
yz	0.312

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

	x	y	z
x	15.914	0.102	-0.032
y	0.102	12.812	-0.093
z	-0.032	-0.093	11.774

<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/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 (2-methylhexane)

using model chemistry: LSDA/cc-pVTZ

States and conformations

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