CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-274.844542
Energy at 298.15K	-274.861935
Nuclear repulsion energy	318.300718

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	2989	29.51
2	A	3143	2985	74.14
3	A	3142	2984	35.45
4	A	3139	2980	55.39
5	A	3137	2979	27.97
6	A	3129	2972	4.03
7	A	3120	2963	19.36
8	A	3095	2939	2.17
9	A	3083	2928	8.90
10	A	3068	2913	63.91
11	A	3065	2911	9.97
12	A	3064	2910	20.95
13	A	3059	2904	11.86
14	A	3058	2904	17.01
15	A	3056	2902	0.44
16	A	3044	2891	8.60
17	A	1579	1499	21.58
18	A	1572	1493	8.13
19	A	1571	1491	4.17
20	A	1568	1489	9.61
21	A	1560	1482	6.55
22	A	1557	1479	2.63
23	A	1555	1476	0.55
24	A	1546	1468	0.10
25	A	1535	1458	0.39
26	A	1469	1395	10.44
27	A	1463	1389	7.12
28	A	1450	1377	15.33
29	A	1410	1339	2.48
30	A	1405	1334	4.86
31	A	1401	1331	1.43
32	A	1378	1309	0.23
33	A	1373	1303	0.84
34	A	1360	1291	0.64
35	A	1322	1256	0.90
36	A	1294	1228	1.59
37	A	1234	1171	0.38
38	A	1222	1161	6.99
39	A	1189	1129	1.60
40	A	1117	1060	10.82
41	A	1084	1029	1.84
42	A	1078	1024	0.66
43	A	1040	987	1.36
44	A	998	947	0.06
45	A	976	926	0.32
46	A	963	914	3.21
47	A	947	900	3.76
48	A	923	877	3.74
49	A	842	800	1.76
50	A	810	769	0.25
51	A	753	715	6.93
52	A	488	464	0.47
53	A	444	422	0.27
54	A	414	393	0.16
55	A	311	296	0.04
56	A	308	292	0.03
57	A	265	252	0.00
58	A	247	235	0.00
59	A	236	224	0.02
60	A	147	139	0.01
61	A	132	126	0.04
62	A	80	76	0.01
63	A	62	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48613.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 46162.9 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 mPW1PW91/3-21G*

A	B	C
0.20332	0.03332	0.03036

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.826	-0.886	-0.037
C2	-1.637	0.033	-0.363
C3	-0.334	-0.580	0.186
C4	0.939	0.179	-0.220
C5	2.216	-0.517	0.279
C6	3.485	0.250	-0.124
C7	-1.889	1.432	0.220
H8	-3.760	-0.474	-0.435
H9	-2.679	-1.885	-0.463
H10	-2.932	-0.988	1.050
H11	-1.544	0.115	-1.455
H12	-0.401	-0.621	1.283
H13	-0.254	-1.616	-0.172
H14	0.978	0.260	-1.315
H15	0.912	1.199	0.182
H16	2.171	-0.608	1.372
H17	2.253	-1.535	-0.129
H18	4.386	-0.255	0.238
H19	3.552	0.332	-1.215
H20	3.468	1.263	0.293
H21	-1.963	1.372	1.313
H22	-1.082	2.127	-0.034
H23	-2.828	1.846	-0.164

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		1.5378	2.5204	3.9169	5.0652	6.4127	2.5140	1.0956	1.0957	1.0967	2.1581	2.7731	2.6770	4.1740	4.2861	5.1991	5.1215	7.2450	6.5996	6.6594	2.7682	3.4814	2.7356
C2	1.5378		1.5406	2.5838	3.9443	5.1317	1.5368	2.1834	2.1849	2.1712	1.0993	2.1593	2.1603	2.7927	2.8556	4.2332	4.2010	6.0599	5.2672	5.2922	2.1691	2.1911	2.1786
C3	2.5204	1.5406		1.5368	2.5526	3.9203	2.5430	3.4827	2.7609	2.7676	2.1543	1.0997	1.0993	2.1642	2.1723	2.7718	2.7764	4.7320	4.2308	4.2270	2.7800	2.8168	3.4967
C4	3.9169	2.5838	1.5368		1.5377	2.5486	3.1242	4.7484	4.1722	4.2375	2.7739	2.1672	2.1556	1.0989	1.0971	2.1618	2.1622	3.5047	2.8004	2.7995	3.4917	2.8132	4.1196
C5	5.0652	3.9443	2.5526	1.5377		1.5364	4.5445	6.0180	5.1363	5.2262	4.1888	2.8052	2.7406	2.1629	2.1577	1.0977	1.0976	2.1865	2.1769	2.1767	4.7007	4.2386	5.5875
C6	6.4127	5.1317	3.9203	2.5486	1.5364		5.5128	7.2869	6.5317	6.6393	5.2038	4.2238	4.1785	2.7751	2.7592	2.1681	2.1685	1.0950	1.0957	1.0958	5.7444	4.9384	6.5113
C7	2.5140	1.5368	2.5430	3.1242	4.5445	5.5128		2.7498	3.4778	2.7629	2.1585	2.7494	3.4812	3.4572	2.8108	4.6875	5.1076	6.4980	5.7336	5.3604	1.0969	1.0943	1.0958
H8	1.0956	2.1834	3.4827	4.7484	6.0180	7.2869	2.7498		1.7776	1.7762	2.5090	3.7749	3.6963	4.8746	5.0003	6.2011	6.1136	8.1764	7.3974	7.4692	3.1122	3.7539	2.5147
H9	1.0957	2.1849	2.7609	4.1722	5.1363	6.5317	3.4778	1.7776		1.7772	2.5045	3.1358	2.4572	4.3249	4.7775	5.3404	4.9561	7.2846	6.6566	6.9478	3.7774	4.3392	3.7461
H10	1.0967	2.1712	2.7676	4.2375	5.2262	6.6393	2.7629	1.7762	1.7772		3.0688	2.5672	3.0100	4.7373	4.5069	5.1268	5.3457	7.3993	6.9939	6.8265	2.5638	3.7812	3.0851
H11	2.1581	1.0993	2.1543	2.7739	4.1888	5.2038	2.1585	2.5090	2.5045	3.0688		3.0570	2.5114	2.5306	3.1445	4.7243	4.3480	6.1786	5.1069	5.4314	3.0681	2.5059	2.5119
H12	2.7731	2.1593	1.0997	2.1672	2.8052	4.2238	2.7494	3.7749	3.1358	2.5672	3.0570		1.7691	3.0714	2.5006	2.5739	3.1430	4.9141	4.7729	4.4166	2.5316	3.1225	3.7510
H13	2.6770	2.1603	1.0993	2.1556	2.7406	4.1785	3.4812	3.6963	2.4572	3.0100	2.5114	1.7691		2.5189	3.0677	3.0465	2.5090	4.8530	4.4010	4.7287	3.7483	3.8359	4.3141
H14	4.1740	2.7927	2.1642	1.0989	2.1629	2.7751	3.4572	4.8746	4.3249	4.7373	2.5306	3.0714	2.5189		1.7686	3.0659	2.5014	3.7805	2.5770	3.1295	4.0979	3.0615	4.2811
H15	4.2861	2.8556	2.1723	1.0971	2.1577	2.7592	2.8108	5.0003	4.7775	4.5069	3.1445	2.5006	3.0677	1.7686		2.5038	3.0617	3.7668	3.1101	2.5596	3.0942	2.2100	3.8111
H16	5.1991	4.2332	2.7718	2.1618	1.0977	2.1681	4.6875	6.2011	5.3404	5.1268	4.7243	2.5739	3.0465	3.0659	2.5038		1.7664	2.5137	3.0796	2.5198	4.5837	4.4766	5.7768
H17	5.1215	4.2010	2.7764	2.1622	1.0976	2.1685	5.1076	6.1136	4.9561	5.3457	4.3480	3.1430	2.5090	2.5014	3.0617	1.7664		2.5144	2.5205	3.0797	5.3203	4.9545	6.1037
H18	7.2450	6.0599	4.7320	3.5047	2.1865	1.0950	6.4980	8.1764	7.2846	7.3993	6.1786	4.9141	4.8530	3.7805	3.7668	2.5137	2.5144		1.7749	1.7749	6.6417	5.9709	7.5246
H19	6.5996	5.2672	4.2308	2.8004	2.1769	1.0957	5.7336	7.3974	6.6566	6.9939	5.1069	4.7729	4.4010	2.5770	3.1101	3.0796	2.5205	1.7749		1.7738	6.1551	5.1082	6.6409
H20	6.6594	5.2922	4.2270	2.7995	2.1767	1.0958	5.3604	7.4692	6.9478	6.8265	5.4314	4.4166	4.7287	3.1295	2.5596	2.5198	3.0797	1.7749	1.7738		5.5273	4.6435	6.3397
H21	2.7682	2.1691	2.7800	3.4917	4.7007	5.7444	1.0969	3.1122	3.7774	2.5638	3.0681	2.5316	3.7483	4.0979	3.0942	4.5837	5.3203	6.6417	6.1551	5.5273		1.7776	1.7763
H22	3.4814	2.1911	2.8168	2.8132	4.2386	4.9384	1.0943	3.7539	4.3392	3.7812	2.5059	3.1225	3.8359	3.0615	2.2100	4.4766	4.9545	5.9709	5.1082	4.6435	1.7776		1.7728
H23	2.7356	2.1786	3.4967	4.1196	5.5875	6.5113	1.0958	2.5147	3.7461	3.0851	2.5119	3.7510	4.3141	4.2811	3.8111	5.7768	6.1037	7.5246	6.6409	6.3397	1.7763	1.7728

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	109.914	C1	C2	C7	109.704
C1	C2	H11	108.699	C2	C1	H8	110.902
C2	C1	H9	111.011	C2	C1	H10	109.872
C2	C3	C4	114.197	C2	C3	H12	108.580
C2	C3	H13	108.683	C2	C7	H21	109.762
C2	C7	H22	111.664	C2	C7	H23	110.579
C3	C2	C7	111.447	C3	C2	H11	108.218
C3	C4	C5	112.244	C3	C4	H14	109.261
C3	C4	H15	110.004	C4	C3	H12	109.453
C4	C3	H13	108.571	C4	C5	C6	112.001
C4	C5	H16	109.082	C4	C5	H17	109.120
C5	C4	H14	109.104	C5	C4	H15	108.801
C5	C6	H18	111.285	C5	C6	H19	110.471
C5	C6	H20	110.451	C6	C5	H16	109.666
C6	C5	H17	109.703	C7	C2	H11	108.797
H8	C1	H9	108.427	H8	C1	H10	108.230
H9	C1	H10	108.311	H12	C3	H13	107.125
H14	C4	H15	107.297	H16	C5	H17	107.143
H18	C6	H19	108.230	H18	C6	H20	108.226
H19	C6	H20	108.074	H21	C7	H22	108.441
H21	C7	H23	108.211	H22	C7	H23	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	C	-0.301
3	C	-0.383
4	C	-0.419
5	C	-0.436
6	C	-0.624
7	C	-0.597
8	H	0.208
9	H	0.208
10	H	0.207
11	H	0.215
12	H	0.204
13	H	0.208
14	H	0.208
15	H	0.214
16	H	0.213
17	H	0.212
18	H	0.211
19	H	0.210
20	H	0.210
21	H	0.205
22	H	0.213
23	H	0.209

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

	x	y	z	Total
	0.013	-0.006	-0.027	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.374	-0.199	0.158
y	-0.199	-48.098	0.194
z	0.158	0.194	-47.582

Traceless
	x	y	z
x	-0.534	-0.199	0.158
y	-0.199	-0.121	0.194
z	0.158	0.194	0.655

Polar
3z²-r²	1.309
x²-y²	-0.276
xy	-0.199
xz	0.158
yz	0.194

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

	x	y	z
x	12.428	0.006	0.021
y	0.006	9.996	0.019
z	0.021	0.019	9.416

<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: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

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