CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-276.161503
Energy at 298.15K	-276.178740
HF Energy	-276.161503
Nuclear repulsion energy	319.927874

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2998	33.42
2	A	3115	2994	38.98
3	A	3110	2989	41.28
4	A	3108	2987	61.16
5	A	3104	2983	56.61
6	A	3098	2978	9.05
7	A	3077	2957	51.90
8	A	3053	2935	4.53
9	A	3042	2924	12.26
10	A	3039	2920	35.11
11	A	3036	2918	29.70
12	A	3031	2913	68.58
13	A	3030	2912	18.11
14	A	3019	2902	13.35
15	A	3011	2894	11.26
16	A	3004	2887	3.26
17	A	1506	1447	18.52
18	A	1503	1445	2.78
19	A	1498	1440	4.70
20	A	1493	1435	7.27
21	A	1492	1434	1.20
22	A	1487	1429	2.19
23	A	1481	1423	1.46
24	A	1480	1423	0.38
25	A	1470	1413	0.17
26	A	1415	1360	5.90
27	A	1408	1353	5.43
28	A	1403	1348	1.32
29	A	1397	1342	9.55
30	A	1380	1327	3.76
31	A	1367	1314	0.85
32	A	1337	1285	0.16
33	A	1330	1278	0.39
34	A	1315	1264	0.55
35	A	1274	1225	0.24
36	A	1251	1202	1.18
37	A	1202	1156	0.46
38	A	1198	1151	2.67
39	A	1175	1130	1.49
40	A	1099	1056	2.40
41	A	1090	1047	0.17
42	A	1056	1015	0.34
43	A	1037	996	0.79
44	A	974	936	0.42
45	A	960	922	0.98
46	A	925	889	1.68
47	A	915	879	3.17
48	A	909	873	0.31
49	A	837	805	0.81
50	A	786	756	0.24
51	A	733	704	3.85
52	A	477	458	0.27
53	A	435	418	0.05
54	A	403	388	0.07
55	A	304	292	0.00
56	A	298	287	0.03
57	A	251	242	0.00
58	A	242	233	0.00
59	A	221	212	0.01
60	A	143	138	0.01
61	A	127	122	0.01
62	A	79	76	0.01
63	A	57	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47608.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 45756.1 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 HSEh1PBE/cc-pVTZ

A	B	C
0.20584	0.03359	0.03056

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.805	-0.892	-0.039
C2	-1.632	0.031	-0.344
C3	-0.329	-0.568	0.184
C4	0.936	0.182	-0.204
C5	2.208	-0.509	0.262
C6	3.471	0.245	-0.120
C7	-1.895	1.425	0.210
H8	-3.739	-0.495	-0.443
H9	-2.651	-1.886	-0.463
H10	-2.934	-1.008	1.041
H11	-1.541	0.112	-1.435
H12	-0.391	-0.637	1.277
H13	-0.249	-1.600	-0.178
H14	0.968	0.300	-1.294
H15	0.914	1.196	0.209
H16	2.171	-0.636	1.349
H17	2.242	-1.520	-0.157
H18	4.369	-0.272	0.224
H19	3.549	0.358	-1.204
H20	3.478	1.247	0.315
H21	-1.968	1.398	1.301
H22	-1.105	2.129	-0.054
H23	-2.836	1.827	-0.173

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		1.5228	2.5061	3.8947	5.0364	6.3780	2.5014	1.0922	1.0923	1.0940	2.1335	2.7611	2.6553	4.1504	4.2713	5.1722	5.0873	7.2049	6.5790	6.6458	2.7821	3.4664	2.7223
C2	1.5228		1.5276	2.5757	3.9250	5.1121	1.5234	2.1737	2.1747	2.1661	1.0975	2.1484	2.1445	2.7810	2.8535	4.2160	4.1775	6.0350	5.2617	5.2935	2.1657	2.1831	2.1692
C3	2.5061	1.5276		1.5211	2.5396	3.8982	2.5350	3.4671	2.7471	2.7769	2.1330	1.0976	1.0962	2.1493	2.1584	2.7598	2.7635	4.7078	4.2220	4.2199	2.7929	2.8169	3.4853
C4	3.8947	2.5757	1.5211		1.5214	2.5374	3.1192	4.7292	4.1487	4.2353	2.7665	2.1506	2.1403	1.0968	1.0947	2.1465	2.1469	3.4893	2.8038	2.8045	3.4891	2.8243	4.1146
C5	5.0364	3.9250	2.5396	1.5214		1.5196	4.5368	5.9886	5.1026	5.2246	4.1618	2.7934	2.7244	2.1476	2.1418	1.0952	1.0951	2.1739	2.1679	2.1678	4.7072	4.2471	5.5758
C6	6.3780	5.1121	3.8982	2.5374	1.5196		5.5043	7.2547	6.4915	6.6286	5.1829	4.2007	4.1528	2.7646	2.7484	2.1505	2.1510	1.0915	1.0928	1.0928	5.7386	4.9490	6.5023
C7	2.5014	1.5234	2.5350	3.1192	4.5368	5.5043		2.7406	3.4630	2.7730	2.1343	2.7671	3.4658	3.4243	2.8180	4.6991	5.0923	6.4897	5.7250	5.3769	1.0943	1.0909	1.0922
H8	1.0922	2.1737	3.4671	4.7292	5.9886	7.2547	2.7406		1.7665	1.7639	2.4868	3.7665	3.6700	4.8488	4.9927	6.1772	6.0752	8.1380	7.3767	7.4623	3.1241	3.7383	2.5058
H9	1.0923	2.1747	2.7471	4.1487	5.1026	6.4915	3.4630	1.7665		1.7646	2.4842	3.1143	2.4358	4.3091	4.7603	5.3014	4.9168	7.2360	6.6352	6.9274	3.7907	4.3228	3.7296
H10	1.0940	2.1661	2.7769	4.2353	5.2246	6.6286	2.7730	1.7639	1.7646		3.0535	2.5806	3.0071	4.7313	4.5114	5.1279	5.3377	7.3850	6.9951	6.8353	2.6057	3.7929	3.0856
H11	2.1335	1.0975	2.1330	2.7665	4.1618	5.1829	2.1343	2.4868	2.4842	3.0535		3.0398	2.4859	2.5199	3.1464	4.6999	4.3140	6.1499	5.1007	5.4346	3.0534	2.4833	2.4921
H12	2.7611	2.1484	1.0976	2.1506	2.7934	4.2007	2.7671	3.7665	3.1143	2.5806	3.0398		1.7505	3.0554	2.4911	2.5632	3.1260	4.8887	4.7616	4.4097	2.5749	3.1523	3.7623
H13	2.6553	2.1445	1.0962	2.1403	2.7244	4.1528	3.4658	3.6700	2.4358	3.0071	2.4859	1.7505		2.5171	3.0528	3.0200	2.4930	4.8220	4.3947	4.7159	3.7590	3.8283	4.2937
H14	4.1504	2.7810	2.1493	1.0968	2.1476	2.7646	3.4243	4.8488	4.3091	4.7313	2.5199	3.0554	2.5171		1.7503	3.0508	2.4957	3.7674	2.5828	3.1277	4.0695	3.0301	4.2495
H15	4.2713	2.8535	2.1584	1.0947	2.1418	2.7484	2.8180	4.9927	4.7603	4.5114	3.1464	2.4911	3.0528	1.7503		2.4976	3.0462	3.7541	3.1055	2.5669	3.0882	2.2390	3.8211
H16	5.1722	4.2160	2.7598	2.1465	1.0952	2.1505	4.6991	6.1772	5.3014	5.1279	4.6999	2.5632	3.0200	3.0508	2.4976		1.7483	2.4958	3.0672	2.5146	4.6120	4.5107	5.7838
H17	5.0873	4.1775	2.7635	2.1469	1.0951	2.1510	5.0923	6.0752	4.9168	5.3377	4.3140	3.1260	2.4930	2.4957	3.0462	1.7483		2.4952	2.5165	3.0673	5.3264	4.9533	6.0823
H18	7.2049	6.0350	4.7078	3.4893	2.1739	1.0915	6.4897	8.1380	7.2360	7.3850	6.1499	4.8887	4.8220	3.7674	3.7541	2.4958	2.4952		1.7633	1.7632	6.6410	5.9834	7.5145
H19	6.5790	5.2617	4.2220	2.8038	2.1679	1.0928	5.7250	7.3767	6.6352	6.9951	5.1007	4.7616	4.3947	2.5828	3.1055	3.0672	2.5165	1.7633		1.7617	6.1477	5.1104	6.6320
H20	6.6458	5.2935	4.2199	2.8045	2.1678	1.0928	5.3769	7.4623	6.9274	6.8353	5.4346	4.4097	4.7159	3.1277	2.5669	2.5146	3.0673	1.7632	1.7617		5.5364	4.6812	6.3588
H21	2.7821	2.1657	2.7929	3.4891	4.7072	5.7386	1.0943	3.1241	3.7907	2.6057	3.0534	2.5749	3.7590	4.0695	3.0882	4.6120	5.3264	6.6410	6.1477	5.5364		1.7654	1.7639
H22	3.4664	2.1831	2.8169	2.8243	4.2471	4.9490	1.0909	3.7383	4.3228	3.7929	2.4833	3.1523	3.8283	3.0301	2.2390	4.5107	4.9533	5.9834	5.1104	4.6812	1.7654		1.7612
H23	2.7223	2.1692	3.4853	4.1146	5.5758	6.5023	1.0922	2.5058	3.7296	3.0856	2.4921	3.7623	4.2937	4.2495	3.8211	5.7838	6.0823	7.5145	6.6320	6.3588	1.7639	1.7612

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	110.478	C1	C2	C7	110.400
C1	C2	H11	107.917	C2	C1	H8	111.389
C2	C1	H9	111.463	C2	C1	H10	110.674
C2	C3	C4	115.314	C2	C3	H12	108.736
C2	C3	H13	108.517	C2	C7	H21	110.575
C2	C7	H22	112.188	C2	C7	H23	110.988
C3	C2	C7	112.375	C3	C2	H11	107.556
C3	C4	C5	113.174	C3	C4	H14	109.304
C3	C4	H15	110.136	C4	C3	H12	109.356
C4	C3	H13	108.638	C4	C5	C6	113.112
C4	C5	H16	109.152	C4	C5	H17	109.187
C5	C4	H14	109.150	C5	C4	H15	108.813
C5	C6	H18	111.679	C5	C6	H19	111.119
C5	C6	H20	111.112	C6	C5	H16	109.590
C6	C5	H17	109.633	C7	C2	H11	107.939
H8	C1	H9	107.930	H8	C1	H10	107.575
H9	C1	H10	107.636	H12	C3	H13	105.863
H14	C4	H15	106.010	H16	C5	H17	105.912
H18	C6	H19	107.655	H18	C6	H20	107.654
H19	C6	H20	107.424	H21	C7	H22	107.780
H21	C7	H23	107.558	H22	C7	H23	107.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.049
3	C	-0.139
4	C	-0.156
5	C	-0.161
6	C	-0.301
7	C	-0.293
8	H	0.093
9	H	0.092
10	H	0.087
11	H	0.079
12	H	0.076
13	H	0.079
14	H	0.079
15	H	0.084
16	H	0.085
17	H	0.085
18	H	0.099
19	H	0.091
20	H	0.091
21	H	0.086
22	H	0.096
23	H	0.094

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

	x	y	z	Total
	0.030	-0.030	-0.076	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.518	-0.377	0.361
y	-0.377	-48.990	0.310
z	0.361	0.310	-48.030

Traceless
	x	y	z
x	-1.008	-0.377	0.361
y	-0.377	-0.216	0.310
z	0.361	0.310	1.224

Polar
3z²-r²	2.447
x²-y²	-0.528
xy	-0.377
xz	0.361
yz	0.310

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

	x	y	z
x	15.196	0.118	-0.022
y	0.118	12.225	-0.079
z	-0.022	-0.079	11.213

<r²> (average value of r²) Å²

<r²>	381.975
(<r²>)^1/2	19.544

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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