CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-276.131049
Energy at 298.15K	-276.120243
HF Energy	-276.422669
Nuclear repulsion energy	317.705043

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2997	36.81
2	A	3100	2991	41.33
3	A	3096	2987	47.89
4	A	3094	2986	68.03
5	A	3091	2983	54.77
6	A	3085	2977	6.01
7	A	3062	2955	58.09
8	A	3037	2931	3.63
9	A	3029	2923	22.11
10	A	3027	2921	28.98
11	A	3026	2920	19.44
12	A	3021	2915	35.51
13	A	3016	2910	55.55
14	A	3006	2900	8.43
15	A	2997	2892	11.32
16	A	2990	2885	5.99
17	A	1513	1460	7.15
18	A	1511	1458	3.37
19	A	1505	1453	2.72
20	A	1500	1448	4.51
21	A	1500	1447	0.56
22	A	1494	1442	1.43
23	A	1488	1436	0.99
24	A	1485	1433	0.38
25	A	1477	1426	0.10
26	A	1423	1373	2.79
27	A	1413	1363	0.82
28	A	1402	1353	3.49
29	A	1398	1349	1.45
30	A	1382	1334	5.08
31	A	1370	1322	3.63
32	A	1342	1295	0.15
33	A	1332	1285	0.30
34	A	1318	1272	0.60
35	A	1280	1236	4.62
36	A	1253	1209	1.45
37	A	1205	1163	0.17
38	A	1193	1151	3.66
39	A	1165	1124	1.25
40	A	1089	1051	1.78
41	A	1070	1032	0.12
42	A	1043	1006	0.31
43	A	1029	993	0.53
44	A	967	933	0.08
45	A	950	917	0.35
46	A	927	894	1.14
47	A	914	882	1.57
48	A	903	871	1.03
49	A	824	795	0.58
50	A	787	759	0.15
51	A	735	709	2.90
52	A	476	459	0.31
53	A	432	417	0.03
54	A	403	389	0.07
55	A	301	291	0.01
56	A	298	288	0.03
57	A	251	243	0.00
58	A	243	234	0.00
59	A	220	212	0.02
60	A	142	137	0.01
61	A	126	122	0.01
62	A	81	78	0.01
63	A	58	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47497.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 45835.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.20300	0.03304	0.03006

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.823	-0.905	-0.045
C2	-1.644	0.031	-0.344
C3	-0.331	-0.567	0.192
C4	0.944	0.186	-0.204
C5	2.227	-0.510	0.265
C6	3.501	0.245	-0.125
C7	-1.920	1.436	0.211
H8	-3.759	-0.511	-0.455
H9	-2.662	-1.900	-0.473
H10	-2.961	-1.028	1.036
H11	-1.550	0.113	-1.437
H12	-0.390	-0.631	1.289
H13	-0.249	-1.604	-0.164
H14	0.975	0.300	-1.298
H15	0.924	1.204	0.205
H16	2.193	-0.632	1.356
H17	2.260	-1.526	-0.151
H18	4.398	-0.276	0.222
H19	3.579	0.354	-1.213
H20	3.512	1.252	0.307
H21	-1.999	1.414	1.305
H22	-1.131	2.146	-0.053
H23	-2.864	1.832	-0.179

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		1.5349	2.5265	3.9255	5.0750	6.4280	2.5222	1.0952	1.0952	1.0969	2.1439	2.7887	2.6695	4.1765	4.3073	5.2154	5.1220	7.2537	6.6282	6.7018	2.8076	3.4887	2.7413
C2	1.5349		1.5398	2.5967	3.9558	5.1538	1.5355	2.1859	2.1871	2.1816	1.1002	2.1630	2.1564	2.7998	2.8761	4.2490	4.2075	6.0767	5.3046	5.3388	2.1812	2.1953	2.1817
C3	2.5265	1.5398		1.5332	2.5592	3.9292	2.5577	3.4894	2.7668	2.8006	2.1456	1.1002	1.0989	2.1622	2.1710	2.7798	2.7834	4.7380	4.2551	4.2532	2.8192	2.8392	3.5093
C4	3.9255	2.5967	1.5332		1.5332	2.5583	3.1528	4.7611	4.1752	4.2736	2.7828	2.1628	2.1519	1.0995	1.0974	2.1598	2.1600	3.5110	2.8260	2.8269	3.5279	2.8579	4.1486
C5	5.0750	3.9558	2.5592	1.5332		1.5311	4.5815	6.0290	5.1362	5.2705	4.1889	2.8123	2.7409	2.1601	2.1543	1.0982	1.0982	2.1844	2.1811	2.1811	4.7581	4.2928	5.6214
C6	6.4280	5.1538	3.9292	2.5583	1.5311		5.5605	7.3062	6.5347	6.6874	5.2195	4.2310	4.1810	2.7855	2.7695	2.1615	2.1620	1.0946	1.0959	1.0958	5.8012	5.0070	6.5597
C7	2.5222	1.5355	2.5577	3.1528	4.5815	5.5605		2.7589	3.4856	2.7988	2.1453	2.7892	3.4889	3.4564	2.8536	4.7445	5.1361	6.5467	5.7828	5.4367	1.0971	1.0937	1.0952
H8	1.0952	2.1859	3.4894	4.7611	6.0290	7.3062	2.7589		1.7707	1.7683	2.4969	3.7957	3.6874	4.8757	5.0303	6.2226	6.1116	8.1887	7.4273	7.5204	3.1464	3.7580	2.5232
H9	1.0952	2.1871	2.7668	4.1752	5.1362	6.5347	3.4856	1.7707		1.7689	2.4942	3.1432	2.4504	4.3296	4.7915	5.3410	4.9469	7.2781	6.6766	6.9762	3.8195	4.3464	3.7499
H10	1.0969	2.1816	2.8006	4.2736	5.2705	6.6874	2.7988	1.7683	1.7689		3.0676	2.6141	3.0210	4.7642	4.5569	5.1792	5.3775	7.4423	7.0524	6.9015	2.6385	3.8215	3.1093
H11	2.1439	1.1002	2.1456	2.7828	4.1889	5.2195	2.1453	2.4969	2.4942	3.0676		3.0546	2.5016	2.5349	3.1629	4.7291	4.3421	6.1873	5.1390	5.4737	3.0679	2.4944	2.5029
H12	2.7887	2.1630	1.1002	2.1628	2.8123	4.2310	2.7892	3.7957	3.1432	2.6141	3.0546		1.7542	3.0688	2.5040	2.5836	3.1455	4.9182	4.7934	4.4422	2.6026	3.1718	3.7879
H13	2.6695	2.1564	1.0989	2.1519	2.7409	4.1810	3.4889	3.6874	2.4504	3.0210	2.5016	1.7542		2.5309	3.0657	3.0365	2.5107	4.8489	4.4255	4.7461	3.7851	3.8532	4.3178
H14	4.1765	2.7998	2.1622	1.0995	2.1601	2.7855	3.4564	4.8757	4.3296	4.7642	2.5349	3.0688	2.5309		1.7545	3.0651	2.5099	3.7900	2.6063	3.1499	4.1054	3.0643	4.2816
H15	4.3073	2.8761	2.1710	1.0974	2.1543	2.7695	2.8536	5.0303	4.7915	4.5569	3.1629	2.5040	3.0657	1.7545		2.5119	3.0604	3.7770	3.1279	2.5910	3.1296	2.2746	3.8585
H16	5.2154	4.2490	2.7798	2.1598	1.0982	2.1615	4.7445	6.2226	5.3410	5.1792	4.7291	2.5836	3.0365	3.0651	2.5119		1.7531	2.5050	3.0806	2.5276	4.6650	4.5553	5.8314
H17	5.1220	4.2075	2.7834	2.1600	1.0982	2.1620	5.1361	6.1116	4.9469	5.3775	4.3421	3.1455	2.5107	2.5099	3.0604	1.7531		2.5044	2.5294	3.0808	5.3759	4.9987	6.1264
H18	7.2537	6.0767	4.7380	3.5110	2.1844	1.0946	6.5467	8.1887	7.2781	7.4423	6.1873	4.9182	4.8489	3.7900	3.7770	2.5050	2.5044		1.7685	1.7684	6.7046	6.0428	7.5728
H19	6.6282	5.3046	4.2551	2.8260	2.1811	1.0959	5.7828	7.4273	6.6766	7.0524	5.1390	4.7934	4.4255	2.6063	3.1279	3.0806	2.5294	1.7685		1.7669	6.2107	5.1710	6.6905
H20	6.7018	5.3388	4.2532	2.8269	2.1811	1.0958	5.4367	7.5204	6.9762	6.9015	5.4737	4.4422	4.7461	3.1499	2.5910	2.5276	3.0808	1.7684	1.7669		5.6028	4.7422	6.4210
H21	2.8076	2.1812	2.8192	3.5279	4.7581	5.8012	1.0971	3.1464	3.8195	2.6385	3.0679	2.6026	3.7851	4.1054	3.1296	4.6650	5.3759	6.7046	6.2107	5.6028		1.7693	1.7682
H22	3.4887	2.1953	2.8392	2.8579	4.2928	5.0070	1.0937	3.7580	4.3464	3.8215	2.4944	3.1718	3.8532	3.0643	2.2746	4.5553	4.9987	6.0428	5.1710	4.7422	1.7693		1.7655
H23	2.7413	2.1817	3.5093	4.1486	5.6214	6.5597	1.0952	2.5232	3.7499	3.1093	2.5029	3.7879	4.3178	4.2816	3.8585	5.8314	6.1264	7.5728	6.6905	6.4210	1.7682	1.7655

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	110.510	C1	C2	C7	110.529
C1	C2	H11	107.775	C2	C1	H8	111.297
C2	C1	H9	111.400	C2	C1	H10	110.866
C2	C3	C4	115.260	C2	C3	H12	108.852
C2	C3	H13	108.483	C2	C7	H21	110.786
C2	C7	H22	112.079	C2	C7	H23	110.914
C3	C2	C7	112.478	C3	C2	H11	107.541
C3	C4	C5	113.067	C3	C4	H14	109.309
C3	C4	H15	110.106	C4	C3	H12	109.280
C4	C3	H13	108.590	C4	C5	C6	113.194
C4	C5	H16	109.201	C4	C5	H17	109.215
C5	C4	H14	109.149	C5	C4	H15	108.826
C5	C6	H18	111.465	C5	C6	H19	111.140
C5	C6	H20	111.152	C6	C5	H16	109.452
C6	C5	H17	109.481	C7	C2	H11	107.812
H8	C1	H9	107.867	H8	C1	H10	107.596
H9	C1	H10	107.640	H12	C3	H13	105.973
H14	C4	H15	106.145	H16	C5	H17	106.049
H18	C6	H19	107.693	H18	C6	H20	107.689
H19	C6	H20	107.515	H21	C7	H22	107.761
H21	C7	H23	107.575	H22	C7	H23	107.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.387
2	C	0.043
3	C	-0.163
4	C	-0.169
5	C	-0.161
6	C	-0.380
7	C	-0.380
8	H	0.107
9	H	0.107
10	H	0.110
11	H	0.068
12	H	0.087
13	H	0.086
14	H	0.089
15	H	0.094
16	H	0.093
17	H	0.093
18	H	0.109
19	H	0.112
20	H	0.112
21	H	0.109
22	H	0.113
23	H	0.108

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

	x	y	z	Total
	0.023	-0.019	-0.050	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<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: G4

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: G4

States and conformations

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