CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-274.430277
Energy at 298.15K	-274.448026
Nuclear repulsion energy	318.551735

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2950	55.21
2	A	3225	2937	159.94
3	A	3225	2937	0.26
4	A	3224	2936	211.13
5	A	3221	2933	27.87
6	A	3212	2925	7.45
7	A	3202	2916	31.61
8	A	3175	2891	2.97
9	A	3170	2887	7.13
10	A	3160	2877	33.33
11	A	3158	2876	46.22
12	A	3154	2872	117.22
13	A	3151	2870	19.36
14	A	3146	2865	9.16
15	A	3139	2858	7.29
16	A	3134	2854	5.21
17	A	1611	1467	14.81
18	A	1610	1466	1.37
19	A	1603	1459	2.57
20	A	1599	1456	0.25
21	A	1594	1452	0.60
22	A	1593	1451	6.46
23	A	1589	1447	0.82
24	A	1587	1446	0.95
25	A	1581	1440	0.15
26	A	1537	1400	1.25
27	A	1528	1391	3.82
28	A	1522	1386	6.38
29	A	1516	1381	4.29
30	A	1494	1361	3.03
31	A	1473	1341	1.16
32	A	1442	1313	0.10
33	A	1430	1302	0.32
34	A	1413	1287	0.40
35	A	1371	1248	2.32
36	A	1344	1224	1.26
37	A	1294	1178	0.16
38	A	1281	1166	2.89
39	A	1250	1138	1.21
40	A	1165	1061	1.18
41	A	1138	1036	0.17
42	A	1111	1012	0.15
43	A	1096	998	0.33
44	A	1032	940	0.07
45	A	1018	927	0.25
46	A	989	900	0.73
47	A	976	889	0.95
48	A	961	875	0.85
49	A	875	796	0.45
50	A	836	761	0.05
51	A	777	707	1.84
52	A	512	466	0.23
53	A	466	425	0.01
54	A	439	400	0.06
55	A	326	297	0.01
56	A	320	291	0.00
57	A	273	248	0.00
58	A	260	237	0.00
59	A	239	217	0.00
60	A	152	138	0.01
61	A	135	123	0.01
62	A	91	83	0.01
63	A	62	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50222.3 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 45732.4 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/aug-cc-pVDZ

A	B	C
0.20409	0.03319	0.03018

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.814	-0.908	-0.042
C2	-1.640	0.030	-0.342
C3	-0.328	-0.564	0.193
C4	0.942	0.196	-0.194
C5	2.222	-0.514	0.252
C6	3.494	0.245	-0.121
C7	-1.922	1.433	0.206
H8	-3.745	-0.519	-0.457
H9	-2.648	-1.900	-0.466
H10	-2.954	-1.026	1.036
H11	-1.550	0.108	-1.430
H12	-0.389	-0.636	1.284
H13	-0.242	-1.590	-0.176
H14	0.967	0.329	-1.280
H15	0.928	1.198	0.239
H16	2.193	-0.659	1.336
H17	2.253	-1.513	-0.190
H18	4.384	-0.291	0.211
H19	3.570	0.377	-1.203
H20	3.511	1.236	0.337
H21	-1.977	1.419	1.297
H22	-1.151	2.147	-0.081
H23	-2.874	1.810	-0.171

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		1.5321	2.5205	3.9184	5.0596	6.4133	2.5174	1.0912	1.0912	1.0927	2.1350	2.7771	2.6641	4.1666	4.3032	5.1994	5.1055	7.2292	6.6148	6.6896	2.8125	3.4786	2.7221
C2	1.5321		1.5360	2.5922	3.9449	5.1437	1.5322	2.1783	2.1800	2.1765	1.0947	2.1568	2.1458	2.7870	2.8807	4.2408	4.1906	6.0584	5.2922	5.3343	2.1753	2.1886	2.1728
C3	2.5205	1.5360		1.5303	2.5510	3.9196	2.5544	3.4784	2.7567	2.7962	2.1393	1.0948	1.0934	2.1550	2.1645	2.7701	2.7769	4.7204	4.2460	4.2428	2.8059	2.8458	3.4996
C4	3.9184	2.5922	1.5303		1.5297	2.5534	3.1449	4.7491	4.1662	4.2647	2.7833	2.1559	2.1433	1.0944	1.0918	2.1532	2.1540	3.4999	2.8204	2.8216	3.4991	2.8630	4.1432
C5	5.0596	3.9449	2.5510	1.5297		1.5279	4.5778	6.0087	5.1136	5.2595	4.1761	2.8092	2.7223	2.1525	2.1461	1.0933	1.0931	2.1745	2.1747	2.1750	4.7391	4.3082	5.6160
C6	6.4133	5.1437	3.9196	2.5534	1.5279		5.5542	7.2872	6.5148	6.6733	5.2128	4.2222	4.1627	2.7814	2.7618	2.1522	2.1523	1.0910	1.0920	1.0919	5.7733	5.0194	6.5576
C7	2.5174	1.5322	2.5544	3.1449	4.5778	5.5542		2.7522	3.4760	2.7925	2.1378	2.7913	3.4786	3.4305	2.8591	4.7521	5.1246	6.5373	5.7667	5.4382	1.0929	1.0894	1.0911
H8	1.0912	2.1783	3.4784	4.7491	6.0087	7.2872	2.7522		1.7633	1.7637	2.4818	3.7827	3.6737	4.8580	5.0270	6.2047	6.0860	8.1600	7.4074	7.5078	3.1561	3.7390	2.5036
H9	1.0912	2.1800	2.7567	4.1662	5.1136	6.5148	3.4760	1.7633		1.7642	2.4828	3.1243	2.4430	4.3241	4.7833	5.3126	4.9242	7.2455	6.6624	6.9578	3.8176	4.3316	3.7284
H10	1.0927	2.1765	2.7962	4.2647	5.2595	6.6733	2.7925	1.7637	1.7642		3.0555	2.6066	3.0233	4.7510	4.5441	5.1692	5.3719	7.4209	7.0385	6.8850	2.6459	3.8163	3.0828
H11	2.1350	1.0947	2.1393	2.7833	4.1761	5.2128	2.1378	2.4818	2.4828	3.0555		3.0438	2.4828	2.5309	3.1804	4.7167	4.3158	6.1698	5.1318	5.4781	3.0564	2.4772	2.4975
H12	2.7771	2.1568	1.0948	2.1559	2.8092	4.2222	2.7913	3.7827	3.1243	2.6066	3.0438		1.7493	3.0564	2.4877	2.5826	3.1497	4.9041	4.7832	4.4283	2.5980	3.1919	3.7781
H13	2.6641	2.1458	1.0934	2.1433	2.7223	4.1627	3.4786	3.6737	2.4430	3.0233	2.4828	1.7493		2.5227	3.0520	3.0138	2.4967	4.8207	4.4108	4.7258	3.7730	3.8464	4.2993
H14	4.1666	2.7870	2.1550	1.0944	2.1525	2.7814	3.4305	4.8580	4.3241	4.7510	2.5309	3.0564	2.5227		1.7508	3.0532	2.4971	3.7799	2.6046	3.1480	4.0618	3.0370	4.2629
H15	4.3032	2.8807	2.1645	1.0918	2.1461	2.7618	2.8591	5.0270	4.7833	4.5441	3.1804	2.4877	3.0520	1.7508		2.5005	3.0483	3.7642	3.1202	2.5858	3.0995	2.3068	3.8719
H16	5.1994	4.2408	2.7701	2.1532	1.0933	2.1522	4.7521	6.2047	5.3126	5.1692	4.7167	2.5826	3.0138	3.0532	2.5005		1.7498	2.4900	3.0679	2.5145	4.6599	4.5891	5.8342
H17	5.1055	4.1906	2.7769	2.1540	1.0931	2.1523	5.1246	6.0860	4.9242	5.3719	4.3158	3.1497	2.4967	2.4971	3.0483	1.7498		2.4887	2.5159	3.0680	5.3580	4.9990	6.1095
H18	7.2292	6.0584	4.7204	3.4999	2.1745	1.0910	6.5373	8.1600	7.2455	7.4209	6.1698	4.9041	4.8207	3.7799	3.7642	2.4900	2.4887		1.7633	1.7633	6.6766	6.0552	7.5656
H19	6.6148	5.2922	4.2460	2.8204	2.1747	1.0920	5.7667	7.4074	6.6624	7.0385	5.1318	4.7832	4.4108	2.6046	3.1202	3.0679	2.5159	1.7633		1.7637	6.1732	5.1645	6.6811
H20	6.6896	5.3343	4.2428	2.8216	2.1750	1.0919	5.4382	7.5078	6.9578	6.8850	5.4781	4.4283	4.7258	3.1480	2.5858	2.5145	3.0680	1.7633	1.7637		5.5752	4.7686	6.4308
H21	2.8125	2.1753	2.8059	3.4991	4.7391	5.7733	1.0929	3.1561	3.8176	2.6459	3.0564	2.5980	3.7730	4.0618	3.0995	4.6599	5.3580	6.6766	6.1732	5.5752		1.7643	1.7636
H22	3.4786	2.1886	2.8458	2.8630	4.3082	5.0194	1.0894	3.7390	4.3316	3.8163	2.4772	3.1919	3.8464	3.0370	2.3068	4.5891	4.9990	6.0552	5.1645	4.7686	1.7643		1.7577
H23	2.7221	2.1728	3.4996	4.1432	5.6160	6.5576	1.0911	2.5036	3.7284	3.0828	2.4975	3.7781	4.2993	4.2629	3.8719	5.8342	6.1095	7.5656	6.6811	6.4308	1.7636	1.7577

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	110.473	C1	C2	C7	110.470
C1	C2	H11	107.563	C2	C1	H8	111.160
C2	C1	H9	111.299	C2	C1	H10	110.928
C2	C3	C4	115.422	C2	C3	H12	108.971
C2	C3	H13	108.205	C2	C7	H21	110.808
C2	C7	H22	112.090	C2	C7	H23	110.717
C3	C2	C7	112.718	C3	C2	H11	107.632
C3	C4	C5	112.949	C3	C4	H14	109.254
C3	C4	H15	110.151	C4	C3	H12	109.296
C4	C3	H13	108.397	C4	C5	C6	113.248
C4	C5	H16	109.213	C4	C5	H17	109.289
C5	C4	H14	109.100	C5	C4	H15	108.751
C5	C6	H18	111.167	C5	C6	H19	111.123
C5	C6	H20	111.145	C6	C5	H16	109.259
C6	C5	H17	109.280	C7	C2	H11	107.772
H8	C1	H9	107.801	H8	C1	H10	107.723
H9	C1	H10	107.766	H12	C3	H13	106.147
H14	C4	H15	106.421	H16	C5	H17	106.318
H18	C6	H19	107.759	H18	C6	H20	107.757
H19	C6	H20	107.724	H21	C7	H22	107.894
H21	C7	H23	107.711	H22	C7	H23	107.440

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.925
2	C	-1.368
3	C	0.685
4	C	0.164
5	C	0.423
6	C	0.556
7	C	0.844
8	H	-0.067
9	H	-0.100
10	H	-0.026
11	H	-0.246
12	H	-0.196
13	H	-0.210
14	H	-0.236
15	H	-0.278
16	H	-0.176
17	H	-0.205
18	H	-0.071
19	H	-0.086
20	H	-0.092
21	H	-0.050
22	H	-0.090
23	H	-0.100

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

	x	y	z	Total
	0.030	-0.031	-0.082	0.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.367	-0.397	0.385
y	-0.397	-49.585	0.344
z	0.385	0.344	-48.424

Traceless
	x	y	z
x	-1.363	-0.397	0.385
y	-0.397	-0.190	0.344
z	0.385	0.344	1.552

Polar
3z²-r²	3.105
x²-y²	-0.782
xy	-0.397
xz	0.385
yz	0.344

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

	x	y	z
x	14.613	0.128	-0.035
y	0.128	12.009	-0.084
z	-0.035	-0.084	11.037

<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: HF/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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