CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-274.504692
Energy at 298.15K	-274.522413
HF Energy	-274.504692
Nuclear repulsion energy	319.459368

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	2925	53.95
2	A	3212	2912	146.69
3	A	3212	2911	107.74
4	A	3211	2911	113.54
5	A	3208	2908	22.59
6	A	3199	2899	6.55
7	A	3189	2891	27.57
8	A	3161	2865	4.73
9	A	3158	2863	4.33
10	A	3154	2859	63.64
11	A	3152	2857	27.19
12	A	3147	2853	92.53
13	A	3146	2852	23.90
14	A	3137	2844	8.67
15	A	3130	2837	5.40
16	A	3124	2831	5.24
17	A	1631	1478	12.46
18	A	1628	1476	3.95
19	A	1621	1469	2.89
20	A	1618	1467	0.46
21	A	1614	1463	5.09
22	A	1613	1462	2.34
23	A	1608	1457	0.73
24	A	1607	1456	0.74
25	A	1600	1451	0.18
26	A	1547	1402	3.81
27	A	1540	1395	0.66
28	A	1537	1393	3.47
29	A	1530	1386	5.68
30	A	1507	1366	3.20
31	A	1488	1348	1.92
32	A	1457	1321	0.10
33	A	1442	1307	0.31
34	A	1425	1291	0.42
35	A	1388	1258	2.46
36	A	1356	1229	1.02
37	A	1305	1183	0.12
38	A	1287	1167	3.37
39	A	1254	1137	1.11
40	A	1169	1060	1.42
41	A	1131	1025	0.16
42	A	1117	1012	0.33
43	A	1092	989	0.27
44	A	1034	937	0.01
45	A	1019	923	0.05
46	A	998	904	0.69
47	A	984	892	0.82
48	A	963	873	1.04
49	A	874	792	0.46
50	A	841	762	0.03
51	A	784	711	2.05
52	A	512	464	0.23
53	A	464	420	0.01
54	A	438	397	0.06
55	A	325	295	0.02
56	A	318	289	0.00
57	A	271	245	0.00
58	A	259	235	0.00
59	A	239	217	0.00
60	A	150	136	0.01
61	A	136	123	0.01
62	A	91	83	0.01
63	A	60	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50318.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 45608.9 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 HF/Def2TZVPP

A	B	C
0.20529	0.03330	0.03030

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.784	-0.956	-0.092
C2	-1.641	0.032	-0.331
C3	-0.323	-0.497	0.263
C4	0.963	0.152	-0.254
C5	2.241	-0.431	0.345
C6	3.521	0.215	-0.177
C7	-2.018	1.413	0.210
H8	-3.719	-0.596	-0.509
H9	-2.576	-1.921	-0.541
H10	-2.940	-1.116	0.971
H11	-1.504	0.123	-1.408
H12	-0.363	-0.389	1.346
H13	-0.259	-1.565	0.067
H14	1.001	0.044	-1.336
H15	0.946	1.219	-0.053
H16	2.204	-0.327	1.427
H17	2.270	-1.499	0.142
H18	4.408	-0.225	0.268
H19	3.606	0.101	-1.253
H20	3.541	1.278	0.041
H21	-2.175	1.375	1.284
H22	-1.256	2.157	0.016
H23	-2.937	1.773	-0.242

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		1.5298	2.5288	3.9106	5.0717	6.4132	2.5083	1.0854	1.0847	1.0863	2.1298	2.8720	2.6023	4.1080	4.3182	5.2517	5.0889	7.2376	6.5805	6.7095	2.7747	3.4697	2.7373
C2	1.5298		1.5400	2.6076	3.9679	5.1674	1.5306	2.1785	2.1755	2.1684	1.0898	2.1497	2.1492	2.8269	2.8600	4.2428	4.2270	6.0836	5.3282	5.3428	2.1673	2.1875	2.1720
C3	2.5288	1.5400		1.5303	2.5663	3.9336	2.5552	3.4847	2.7840	2.7813	2.1387	1.0885	1.0876	2.1457	2.1577	2.7867	2.7825	4.7381	4.2538	4.2580	2.8249	2.8246	3.4990
C4	3.9106	2.6076	1.5303		1.5278	2.5601	3.2699	4.7483	4.1112	4.2829	2.7232	2.1473	2.1318	1.0880	1.0857	2.1440	2.1434	3.5047	2.8266	2.8289	3.7024	3.0026	4.2230
C5	5.0717	3.9679	2.5663	1.5278		1.5250	4.6438	6.0239	5.1198	5.2642	4.1722	2.7906	2.7598	2.1425	2.1348	1.0878	1.0878	2.1773	2.1679	2.1681	4.8631	4.3632	5.6582
C6	6.4132	5.1674	3.9336	2.5601	1.5250		5.6807	7.2930	6.4701	6.6959	5.1741	4.2153	4.1849	2.7788	2.7665	2.1451	2.1451	1.0852	1.0854	1.0854	5.9939	5.1605	6.6435
C7	2.5083	1.5306	2.5552	3.2699	4.6438	5.6807		2.7291	3.4632	2.7977	2.1328	2.6979	3.4622	3.6582	2.9825	4.7260	5.1846	6.6319	5.9582	5.5639	1.0861	1.0825	1.0848
H8	1.0854	2.1785	3.4847	4.7483	6.0239	7.2930	2.7291		1.7505	1.7513	2.4970	3.8399	3.6392	4.8350	5.0269	6.2371	6.0922	8.1724	7.3963	7.5186	3.0797	3.7316	2.5091
H9	1.0847	2.1755	2.7840	4.1112	5.1198	6.4701	3.4632	1.7505		1.7517	2.4654	3.2868	2.4215	4.1578	4.7437	5.4092	4.9123	7.2317	6.5432	6.9274	3.7892	4.3226	3.7236
H10	1.0863	2.1684	2.7813	4.2829	5.2642	6.6959	2.7977	1.7513	1.7517		3.0431	2.7037	2.8651	4.7121	4.6481	5.2241	5.2901	7.4351	7.0205	6.9718	2.6248	3.8029	3.1330
H11	2.1298	1.0898	2.1387	2.7232	4.1722	5.1741	2.1328	2.4970	2.4654	3.0431		3.0245	2.5639	2.5071	3.0070	4.6890	4.3907	6.1542	5.1125	5.3746	3.0443	2.4961	2.4775
H12	2.8720	2.1497	1.0885	2.1473	2.7906	4.2153	2.6979	3.8399	3.2868	2.7037	3.0245		1.7406	3.0400	2.5012	2.5689	3.1011	4.8939	4.7699	4.4414	2.5298	3.0079	3.7171
H13	2.6023	2.1492	1.0876	2.1318	2.7598	4.1849	3.4622	3.6392	2.4215	2.8651	2.5639	1.7406		2.4789	3.0360	3.0739	2.5314	4.8592	4.4112	4.7459	3.7147	3.8538	4.2904
H14	4.1080	2.8269	2.1457	1.0880	2.1425	2.7788	3.6582	4.8350	4.1578	4.7121	2.5071	3.0400	2.4789		1.7409	3.0364	2.4854	3.7748	2.6072	3.1417	4.3273	3.3749	4.4379
H15	4.3182	2.8600	2.1577	1.0857	2.1348	2.7665	2.9825	5.0269	4.7437	4.6481	3.0070	2.5012	3.0360	1.7409		2.4820	3.0297	3.7644	3.1253	2.5975	3.3991	2.3948	3.9270
H16	5.2517	4.2428	2.7867	2.1440	1.0878	2.1451	4.7260	6.2371	5.4092	5.2241	4.6890	2.5689	3.0739	3.0364	2.4820		1.7407	2.4925	3.0552	2.5070	4.7002	4.4866	5.7981
H17	5.0889	4.2270	2.7825	2.1434	1.0878	2.1451	5.1846	6.0922	4.9123	5.2901	4.3907	3.1011	2.5314	2.4854	3.0297	1.7407		2.4911	2.5083	3.0553	5.4156	5.0813	6.1619
H18	7.2376	6.0836	4.7381	3.5047	2.1773	1.0852	6.6319	8.1724	7.2317	7.4351	6.1542	4.8939	4.8592	3.7748	3.7644	2.4925	2.4911		1.7496	1.7496	6.8505	6.1496	7.6286
H19	6.5805	5.3282	4.2538	2.8266	2.1679	1.0854	5.9582	7.3963	6.5432	7.0205	5.1125	4.7699	4.4112	2.6072	3.1253	3.0552	2.5083	1.7496		1.7500	6.4410	5.4298	6.8289
H20	6.7095	5.3428	4.2580	2.8289	2.1681	1.0854	5.5639	7.5186	6.9274	6.9718	5.3746	4.4414	4.7459	3.1417	2.5975	2.5070	3.0553	1.7496	1.7500		5.8509	4.8774	6.5033
H21	2.7747	2.1673	2.8249	3.7024	4.8631	5.9939	1.0861	3.0797	3.7892	2.6248	3.0443	2.5298	3.7147	4.3273	3.3991	4.7002	5.4156	6.8505	6.4410	5.8509		1.7499	1.7507
H22	3.4697	2.1875	2.8246	3.0026	4.3632	5.1605	1.0825	3.7316	4.3226	3.8029	2.4961	3.0079	3.8538	3.3749	2.3948	4.4866	5.0813	6.1496	5.4298	4.8774	1.7499		1.7435
H23	2.7373	2.1720	3.4990	4.2230	5.6582	6.6435	1.0848	2.5091	3.7236	3.1330	2.4775	3.7171	4.2904	4.4379	3.9270	5.7981	6.1619	7.6286	6.8289	6.5033	1.7507	1.7435

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	110.932	C1	C2	C7	110.090
C1	C2	H11	107.598	C2	C1	H8	111.693
C2	C1	H9	111.496	C2	C1	H10	110.825
C2	C3	C4	116.268	C2	C3	H12	108.524
C2	C3	H13	108.532	C2	C7	H21	110.695
C2	C7	H22	112.544	C2	C7	H23	111.147
C3	C2	C7	112.639	C3	C2	H11	107.597
C3	C4	C5	114.102	C3	C4	H14	108.889
C3	C4	H15	109.970	C4	C3	H12	108.989
C4	C3	H13	107.842	C4	C5	C6	113.984
C4	C5	H16	108.941	C4	C5	H17	108.898
C5	C4	H14	108.813	C5	C4	H15	108.350
C5	C6	H18	111.951	C5	C6	H19	111.176
C5	C6	H20	111.193	C6	C5	H16	109.221
C6	C5	H17	109.226	C7	C2	H11	107.774
H8	C1	H9	107.541	H8	C1	H10	107.499
H9	C1	H10	107.583	H12	C3	H13	106.237
H14	C4	H15	106.433	H16	C5	H17	106.287
H18	C6	H19	107.424	H18	C6	H20	107.425
H19	C6	H20	107.448	H21	C7	H22	107.600
H21	C7	H23	107.504	H22	C7	H23	107.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	0.145
3	C	-0.105
4	C	-0.069
5	C	-0.020
6	C	-0.190
7	C	-0.224
8	H	0.057
9	H	0.056
10	H	0.048
11	H	-0.006
12	H	0.035
13	H	0.044
14	H	0.031
15	H	0.031
16	H	0.027
17	H	0.027
18	H	0.060
19	H	0.047
20	H	0.046
21	H	0.049
22	H	0.058
23	H	0.060

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

	x	y	z	Total
	0.028	-0.033	-0.078	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.159	-0.395	0.372
y	-0.395	-49.361	0.325
z	0.372	0.325	-48.258

Traceless
	x	y	z
x	-1.350	-0.395	0.372
y	-0.395	-0.152	0.325
z	0.372	0.325	1.502

Polar
3z²-r²	3.004
x²-y²	-0.798
xy	-0.395
xz	0.372
yz	0.325

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

	x	y	z
x	14.184	0.107	-0.023
y	0.107	11.623	-0.054
z	-0.023	-0.054	10.757

<r²> (average value of r²) Å²

<r²>	384.910
(<r²>)^1/2	19.619

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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