CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-276.504414
Energy at 298.15K	-276.521614
HF Energy	-276.504414
Nuclear repulsion energy	318.411264

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2990	36.93
2	A	3082	2982	44.66
3	A	3080	2979	50.57
4	A	3077	2977	79.22
5	A	3075	2975	56.28
6	A	3068	2968	7.58
7	A	3049	2950	51.69
8	A	3024	2926	5.81
9	A	3020	2921	31.47
10	A	3018	2920	37.87
11	A	3015	2917	16.92
12	A	3012	2914	35.25
13	A	3008	2910	54.14
14	A	2997	2900	10.71
15	A	2989	2892	9.80
16	A	2981	2884	4.25
17	A	1513	1464	14.90
18	A	1511	1461	3.82
19	A	1505	1456	3.60
20	A	1500	1451	6.23
21	A	1499	1451	1.35
22	A	1494	1446	2.25
23	A	1489	1441	1.32
24	A	1488	1439	0.35
25	A	1479	1431	0.15
26	A	1423	1376	4.47
27	A	1414	1368	2.25
28	A	1403	1357	6.46
29	A	1397	1351	1.20
30	A	1382	1337	4.06
31	A	1371	1327	2.90
32	A	1344	1300	0.16
33	A	1335	1292	0.35
34	A	1319	1276	0.49
35	A	1285	1243	1.11
36	A	1255	1214	1.00
37	A	1204	1165	0.12
38	A	1191	1152	3.77
39	A	1164	1126	1.26
40	A	1088	1053	2.24
41	A	1063	1029	0.20
42	A	1044	1010	0.45
43	A	1025	992	0.44
44	A	965	934	0.03
45	A	948	917	0.15
46	A	929	899	1.19
47	A	916	886	1.22
48	A	902	873	1.41
49	A	822	796	0.64
50	A	787	761	0.09
51	A	733	709	2.95
52	A	480	464	0.28
53	A	434	420	0.02
54	A	407	393	0.06
55	A	301	292	0.02
56	A	300	290	0.01
57	A	248	239	0.00
58	A	238	231	0.00
59	A	217	210	0.01
60	A	139	135	0.01
61	A	127	123	0.01
62	A	78	75	0.01
63	A	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47396.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 45856.5 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/aug-cc-pVTZ

A	B	C
0.20407	0.03312	0.03015

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.796	-0.948	-0.095
C2	-1.642	0.032	-0.330
C3	-0.326	-0.507	0.265
C4	0.959	0.147	-0.252
C5	2.243	-0.435	0.344
C6	3.521	0.217	-0.179
C7	-2.002	1.419	0.211
H8	-3.735	-0.576	-0.516
H9	-2.593	-1.922	-0.547
H10	-2.957	-1.108	0.976
H11	-1.499	0.123	-1.416
H12	-0.368	-0.402	1.356
H13	-0.265	-1.584	0.065
H14	0.997	0.043	-1.343
H15	0.938	1.223	-0.047
H16	2.205	-0.336	1.435
H17	2.273	-1.512	0.138
H18	4.418	-0.224	0.265
H19	3.605	0.107	-1.264
H20	3.539	1.287	0.043
H21	-2.161	1.381	1.293
H22	-1.219	2.156	0.018
H23	-2.921	1.796	-0.244

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	2.5349	3.9153	5.0845	6.4249	2.5158	1.0935	1.0930	1.0942	2.1389	2.8811	2.6147	4.1146	4.3197	5.2655	5.1057	7.2595	6.5927	6.7192	2.7845	3.4832	2.7508
C2	1.5321		1.5415	2.6053	3.9708	5.1691	1.5321	2.1868	2.1835	2.1754	1.0991	2.1574	2.1593	2.8269	2.8558	4.2484	4.2340	6.0946	5.3306	5.3437	2.1732	2.1934	2.1808
C3	2.5349	1.5415		1.5322	2.5714	3.9401	2.5540	3.4974	2.7924	2.7909	2.1443	1.0973	1.0967	2.1539	2.1651	2.7936	2.7890	4.7525	4.2626	4.2667	2.8264	2.8199	3.5070
C4	3.9153	2.6053	1.5322		1.5303	2.5640	3.2561	4.7566	4.1212	4.2920	2.7203	2.1563	2.1438	1.0969	1.0953	2.1520	2.1510	3.5166	2.8330	2.8355	3.6940	2.9760	4.2166
C5	5.0845	3.9708	2.5714	1.5303		1.5273	4.6340	6.0407	5.1371	5.2815	4.1730	2.8004	2.7730	2.1518	2.1455	1.0964	1.0964	2.1866	2.1759	2.1761	4.8571	4.3369	5.6564
C6	6.4249	5.1691	3.9401	2.5640	1.5273		5.6660	7.3069	6.4879	6.7127	5.1717	4.2269	4.2001	2.7858	2.7754	2.1553	2.1555	1.0931	1.0934	1.0934	5.9840	5.1259	6.6339
C7	2.5158	1.5321	2.5540	3.2561	4.6340	5.6660		2.7413	3.4768	2.8079	2.1399	2.7015	3.4723	3.6469	2.9576	4.7194	5.1833	6.6269	5.9445	5.5444	1.0942	1.0916	1.0929
H8	1.0935	2.1868	3.4974	4.7566	6.0407	7.3069	2.7413		1.7649	1.7643	2.5088	3.8561	3.6591	4.8427	5.0288	6.2561	6.1147	8.1973	7.4094	7.5288	3.0953	3.7517	2.5225
H9	1.0930	2.1835	2.7924	4.1212	5.1371	6.4879	3.4768	1.7649		1.7648	2.4764	3.2987	2.4302	4.1691	4.7544	5.4276	4.9306	7.2589	6.5611	6.9455	3.8054	4.3397	3.7446
H10	1.0942	2.1754	2.7909	4.2920	5.2815	6.7127	2.8079	1.7643	1.7648		3.0594	2.7105	2.8815	4.7263	4.6529	5.2394	5.3121	7.4619	7.0398	6.9857	2.6322	3.8195	3.1496
H11	2.1389	1.0991	2.1443	2.7203	4.1730	5.1717	2.1399	2.5088	2.4764	3.0594		3.0396	2.5749	2.4983	3.0040	4.6966	4.3948	6.1611	5.1071	5.3725	3.0589	2.5030	2.4888
H12	2.8811	2.1574	1.0973	2.1563	2.8004	4.2269	2.7015	3.8561	3.2987	2.7105	3.0396		1.7534	3.0575	2.5126	2.5746	3.1127	4.9119	4.7864	4.4540	2.5293	3.0099	3.7297
H13	2.6147	2.1593	1.0967	2.1438	2.7730	4.2001	3.4723	3.6591	2.4302	2.8815	2.5749	1.7534		2.4950	3.0557	3.0879	2.5401	4.8808	4.4280	4.7659	3.7271	3.8600	4.3098
H14	4.1146	2.8269	2.1539	1.0969	2.1518	2.7858	3.6469	4.8427	4.1691	4.7263	2.4983	3.0575	2.4950		1.7535	3.0536	2.4980	3.7899	2.6107	3.1514	4.3254	3.3506	4.4308
H15	4.3197	2.8558	2.1651	1.0953	2.1455	2.7754	2.9576	5.0288	4.7544	4.6529	3.0040	2.5126	3.0557	1.7535		2.4959	3.0480	3.7814	3.1368	2.6028	3.3798	2.3517	3.9068
H16	5.2655	4.2484	2.7936	2.1520	1.0964	2.1553	4.7194	6.2561	5.4276	5.2394	4.6966	2.5746	3.0879	3.0536	2.4959		1.7522	2.5063	3.0729	2.5203	4.6929	4.4658	5.8000
H17	5.1057	4.2340	2.7890	2.1510	1.0964	2.1555	5.1833	6.1147	4.9306	5.3121	4.3948	3.1127	2.5401	2.4980	3.0480	1.7522		2.5051	2.5217	3.0731	5.4182	5.0656	6.1696
H18	7.2595	6.0946	4.7525	3.5166	2.1866	1.0931	6.6269	8.1973	7.2589	7.4619	6.1611	4.9119	4.8808	3.7899	3.7814	2.5063	2.5051		1.7624	1.7624	6.8492	6.1242	7.6292
H19	6.5927	5.3306	4.2626	2.8330	2.1759	1.0934	5.9445	7.4094	6.5611	7.0398	5.1071	4.7864	4.4280	2.6107	3.1368	3.0729	2.5217	1.7624		1.7621	6.4348	5.3962	6.8185
H20	6.7192	5.3437	4.2667	2.8355	2.1761	1.0934	5.5444	7.5288	6.9455	6.9857	5.3725	4.4540	4.7659	3.1514	2.6028	2.5203	3.0731	1.7624	1.7621		5.8354	4.8368	6.4863
H21	2.7845	2.1732	2.8264	3.6940	4.8571	5.9840	1.0942	3.0953	3.8054	2.6322	3.0589	2.5293	3.7271	4.3254	3.3798	4.6929	5.4182	6.8492	6.4348	5.8354		1.7643	1.7642
H22	3.4832	2.1934	2.8199	2.9760	4.3369	5.1259	1.0916	3.7517	4.3397	3.8195	2.5030	3.0099	3.8600	3.3506	2.3517	4.4658	5.0656	6.1242	5.3962	4.8368	1.7643		1.7591
H23	2.7508	2.1808	3.5070	4.2166	5.6564	6.6339	1.0929	2.5225	3.7446	3.1496	2.4888	3.7297	4.3098	4.4308	3.9068	5.8000	6.1696	7.6292	6.8185	6.4863	1.7642	1.7591

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	111.122	C1	C2	C7	110.377
C1	C2	H11	107.619	C2	C1	H8	111.701
C2	C1	H9	111.466	C2	C1	H10	110.746
C2	C3	C4	115.907	C2	C3	H12	108.513
C2	C3	H13	108.693	C2	C7	H21	110.571
C2	C7	H22	112.355	C2	C7	H23	111.258
C3	C2	C7	112.392	C3	C2	H11	107.408
C3	C4	C5	114.205	C3	C4	H14	108.899
C3	C4	H15	109.863	C4	C3	H12	109.059
C4	C3	H13	108.131	C4	C5	C6	113.979
C4	C5	H16	108.902	C4	C5	H17	108.829
C5	C4	H14	108.861	C5	C4	H15	108.465
C5	C6	H18	112.047	C5	C6	H19	111.170
C5	C6	H20	111.185	C6	C5	H16	109.363
C6	C5	H17	109.381	C7	C2	H11	107.702
H8	C1	H9	107.647	H8	C1	H10	107.504
H9	C1	H10	107.579	H12	C3	H13	106.104
H14	C4	H15	106.243	H16	C5	H17	106.085
H18	C6	H19	107.415	H18	C6	H20	107.420
H19	C6	H20	107.373	H21	C7	H22	107.641
H21	C7	H23	107.534	H22	C7	H23	107.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

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