CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-276.397210
Energy at 298.15K	-276.414392
Nuclear repulsion energy	319.238602

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2989	34.68
2	A	3101	2982	40.16
3	A	3099	2980	43.31
4	A	3096	2977	65.89
5	A	3093	2974	56.96
6	A	3087	2969	7.53
7	A	3066	2948	52.25
8	A	3042	2926	3.90
9	A	3032	2916	13.54
10	A	3028	2912	35.78
11	A	3027	2911	31.79
12	A	3022	2906	49.90
13	A	3020	2904	42.09
14	A	3010	2895	9.05
15	A	3002	2887	11.55
16	A	2995	2880	3.38
17	A	1505	1447	17.83
18	A	1503	1445	2.31
19	A	1498	1440	4.32
20	A	1492	1435	6.97
21	A	1492	1434	1.11
22	A	1487	1429	2.08
23	A	1481	1424	1.27
24	A	1480	1423	0.47
25	A	1471	1414	0.19
26	A	1414	1359	5.43
27	A	1406	1352	4.02
28	A	1397	1343	3.84
29	A	1394	1340	5.76
30	A	1376	1324	3.79
31	A	1365	1312	1.36
32	A	1335	1283	0.14
33	A	1328	1277	0.36
34	A	1312	1262	0.52
35	A	1273	1224	0.46
36	A	1248	1200	1.17
37	A	1198	1152	0.28
38	A	1192	1146	3.36
39	A	1168	1124	1.47
40	A	1092	1050	2.56
41	A	1079	1037	0.18
42	A	1047	1007	0.28
43	A	1033	993	0.86
44	A	968	931	0.23
45	A	953	916	0.78
46	A	923	888	1.63
47	A	912	877	2.54
48	A	905	870	0.90
49	A	830	798	0.80
50	A	783	753	0.20
51	A	730	702	3.84
52	A	474	456	0.28
53	A	431	415	0.05
54	A	401	385	0.07
55	A	300	289	0.01
56	A	296	285	0.03
57	A	248	238	0.00
58	A	239	230	0.00
59	A	219	211	0.01
60	A	140	135	0.01
61	A	126	121	0.00
62	A	77	74	0.01
63	A	57	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47450.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 45628.7 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 B3PW91/cc-pVTZ

A	B	C
0.20506	0.03337	0.03038

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.808	-0.900	-0.043
C2	-1.636	0.031	-0.342
C3	-0.329	-0.564	0.188
C4	0.940	0.182	-0.209
C5	2.215	-0.504	0.269
C6	3.482	0.243	-0.124
C7	-1.910	1.428	0.211
H8	-3.743	-0.505	-0.447
H9	-2.650	-1.891	-0.473
H10	-2.940	-1.023	1.035
H11	-1.543	0.114	-1.433
H12	-0.387	-0.625	1.283
H13	-0.251	-1.599	-0.164
H14	0.974	0.283	-1.301
H15	0.917	1.201	0.188
H16	2.178	-0.612	1.358
H17	2.250	-1.522	-0.133
H18	4.378	-0.271	0.231
H19	3.564	0.338	-1.210
H20	3.492	1.252	0.294
H21	-1.992	1.402	1.302
H22	-1.121	2.135	-0.046
H23	-2.849	1.826	-0.180

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		1.5263	2.5125	3.9042	5.0484	6.3939	2.5075	1.0923	1.0923	1.0939	2.1348	2.7739	2.6541	4.1567	4.2832	5.1873	5.0967	7.2186	6.5951	6.6663	2.7879	3.4723	2.7296
C2	1.5263		1.5316	2.5838	3.9361	5.1276	1.5267	2.1766	2.1775	2.1708	1.0974	2.1521	2.1470	2.7914	2.8583	4.2255	4.1901	6.0489	5.2810	5.3101	2.1701	2.1860	2.1721
C3	2.5125	1.5316		1.5245	2.5460	3.9084	2.5433	3.4734	2.7542	2.7836	2.1362	1.0974	1.0960	2.1520	2.1612	2.7668	2.7693	4.7161	4.2338	4.2324	2.8059	2.8229	3.4929
C4	3.9042	2.5838	1.5245		1.5248	2.5449	3.1385	4.7389	4.1536	4.2494	2.7690	2.1534	2.1423	1.0965	1.0945	2.1496	2.1503	3.4956	2.8130	2.8134	3.5172	2.8439	4.1301
C5	5.0484	3.9361	2.5460	1.5248		1.5226	4.5552	6.0011	5.1132	5.2380	4.1718	2.7953	2.7327	2.1504	2.1443	1.0952	1.0952	2.1756	2.1716	2.1715	4.7330	4.2650	5.5922
C6	6.3939	5.1276	3.9084	2.5449	1.5226		5.5313	7.2713	6.5024	6.6485	5.1949	4.2080	4.1629	2.7712	2.7562	2.1522	2.1526	1.0918	1.0929	1.0928	5.7752	4.9775	6.5264
C7	2.5075	1.5267	2.5433	3.1385	4.5552	5.5313		2.7436	3.4686	2.7837	2.1361	2.7712	3.4720	3.4513	2.8364	4.7104	5.1108	6.5133	5.7597	5.4058	1.0942	1.0909	1.0923
H8	1.0923	2.1766	3.4734	4.7389	6.0011	7.2713	2.7436		1.7660	1.7637	2.4888	3.7773	3.6708	4.8575	5.0032	6.1911	6.0867	8.1525	7.3951	7.4825	3.1238	3.7424	2.5108
H9	1.0923	2.1775	2.7542	4.1536	5.1132	6.5024	3.4686	1.7660		1.7645	2.4833	3.1316	2.4366	4.3058	4.7672	5.3196	4.9253	7.2464	6.6426	6.9425	3.7985	4.3281	3.7344
H10	1.0939	2.1708	2.7836	4.2494	5.2380	6.6485	2.7837	1.7637	1.7645		3.0558	2.5960	3.0010	4.7415	4.5333	5.1450	5.3433	7.4007	7.0145	6.8636	2.6176	3.8024	3.0994
H11	2.1348	1.0974	2.1362	2.7690	4.1718	5.1949	2.1361	2.4888	2.4833	3.0558		3.0424	2.4928	2.5259	3.1405	4.7081	4.3305	6.1624	5.1171	5.4438	3.0561	2.4870	2.4910
H12	2.7739	2.1521	1.0974	2.1534	2.7953	4.2080	2.7712	3.7773	3.1316	2.5960	3.0424		1.7498	3.0575	2.4972	2.5663	3.1243	4.8926	4.7700	4.4217	2.5855	3.1499	3.7691
H13	2.6541	2.1470	1.0960	2.1423	2.7327	4.1629	3.4720	3.6708	2.4366	3.0010	2.4928	1.7498		2.5158	3.0545	3.0316	2.5017	4.8314	4.4040	4.7276	3.7669	3.8359	4.2991
H14	4.1567	2.7914	2.1520	1.0965	2.1504	2.7712	3.4513	4.8575	4.3058	4.7415	2.5259	3.0575	2.5158		1.7500	3.0532	2.4997	3.7737	2.5927	3.1350	4.1017	3.0644	4.2718
H15	4.2832	2.8583	2.1612	1.0945	2.1443	2.7562	2.8364	5.0032	4.7672	4.5333	3.1405	2.4972	3.0545	1.7500		2.4999	3.0486	3.7610	3.1154	2.5778	3.1223	2.2539	3.8351
H16	5.1873	4.2255	2.7668	2.1496	1.0952	2.1522	4.7104	6.1911	5.3196	5.1450	4.7081	2.5663	3.0316	3.0532	2.4999		1.7481	2.4955	3.0694	2.5174	4.6316	4.5169	5.7949
H17	5.0967	4.1901	2.7693	2.1503	1.0952	2.1526	5.1108	6.0867	4.9253	5.3433	4.3305	3.1243	2.5017	2.4997	3.0486	1.7481		2.4951	2.5190	3.0695	5.3481	4.9739	6.0996
H18	7.2186	6.0489	4.7161	3.4956	2.1756	1.0918	6.5133	8.1525	7.2464	7.4007	6.1624	4.8926	4.8314	3.7737	3.7610	2.4955	2.4951		1.7632	1.7631	6.6728	6.0083	7.5359
H19	6.5951	5.2810	4.2338	2.8130	2.1716	1.0929	5.7597	7.3951	6.6426	7.0145	5.1171	4.7700	4.4040	2.5927	3.1154	3.0694	2.5190	1.7632		1.7620	6.1902	5.1510	6.6634
H20	6.6663	5.3101	4.2324	2.8134	2.1715	1.0928	5.4058	7.4825	6.9425	6.8636	5.4438	4.4217	4.7276	3.1350	2.5778	2.5174	3.0695	1.7631	1.7620		5.5787	4.7091	6.3846
H21	2.7879	2.1701	2.8059	3.5172	4.7330	5.7752	1.0942	3.1238	3.7985	2.6176	3.0561	2.5855	3.7669	4.1017	3.1223	4.6316	5.3481	6.6728	6.1902	5.5787		1.7653	1.7635
H22	3.4723	2.1860	2.8229	2.8439	4.2650	4.9775	1.0909	3.7424	4.3281	3.8024	2.4870	3.1499	3.8359	3.0644	2.2539	4.5169	4.9739	6.0083	5.1510	4.7091	1.7653		1.7605
H23	2.7296	2.1721	3.4929	4.1301	5.5922	6.5264	1.0923	2.5108	3.7344	3.0994	2.4910	3.7691	4.2991	4.2718	3.8351	5.7949	6.0996	7.5359	6.6634	6.3846	1.7635	1.7605

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	110.498	C1	C2	C7	110.432
C1	C2	H11	107.793	C2	C1	H8	111.367
C2	C1	H9	111.442	C2	C1	H10	110.804
C2	C3	C4	115.437	C2	C3	H12	108.769
C2	C3	H13	108.452	C2	C7	H21	110.704
C2	C7	H22	112.187	C2	C7	H23	110.972
C3	C2	C7	112.523	C3	C2	H11	107.545
C3	C4	C5	113.217	C3	C4	H14	109.287
C3	C4	H15	110.133	C4	C3	H12	109.349
C4	C3	H13	108.571	C4	C5	C6	113.246
C4	C5	H16	109.163	C4	C5	H17	109.213
C5	C4	H14	109.142	C5	C4	H15	108.791
C5	C6	H18	111.579	C5	C6	H19	111.194
C5	C6	H20	111.184	C6	C5	H16	109.513
C6	C5	H17	109.545	C7	C2	H11	107.857
H8	C1	H9	107.875	H8	C1	H10	107.553
H9	C1	H10	107.619	H12	C3	H13	105.833
H14	C4	H15	106.013	H16	C5	H17	105.896
H18	C6	H19	107.626	H18	C6	H20	107.619
H19	C6	H20	107.439	H21	C7	H22	107.779
H21	C7	H23	107.516	H22	C7	H23	107.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.283
2	C	-0.049
3	C	-0.138
4	C	-0.152
5	C	-0.154
6	C	-0.285
7	C	-0.281
8	H	0.088
9	H	0.087
10	H	0.084
11	H	0.077
12	H	0.076
13	H	0.078
14	H	0.077
15	H	0.084
16	H	0.081
17	H	0.081
18	H	0.092
19	H	0.086
20	H	0.085
21	H	0.083
22	H	0.092
23	H	0.090

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

	x	y	z	Total
	0.029	-0.029	-0.074	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.368	-0.369	0.355
y	-0.369	-48.797	0.307
z	0.355	0.307	-47.856

Traceless
	x	y	z
x	-1.042	-0.369	0.355
y	-0.369	-0.185	0.307
z	0.355	0.307	1.227

Polar
3z²-r²	2.454
x²-y²	-0.571
xy	-0.369
xz	0.355
yz	0.307

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

	x	y	z
x	15.226	0.121	-0.023
y	0.121	12.227	-0.081
z	-0.023	-0.081	11.212

<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: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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