CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-274.487869
Energy at 298.15K	-274.505549
HF Energy	-274.487869
Nuclear repulsion energy	323.126718

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2948	46.83
2	A	3233	2938	111.55
3	A	3224	2929	69.43
4	A	3221	2927	94.90
5	A	3217	2923	73.49
6	A	3215	2921	51.52
7	A	3195	2903	20.06
8	A	3182	2891	28.22
9	A	3167	2878	5.39
10	A	3163	2874	14.60
11	A	3160	2871	63.11
12	A	3157	2869	35.70
13	A	3155	2867	73.63
14	A	3149	2861	19.88
15	A	3137	2850	4.36
16	A	3127	2841	5.71
17	A	1636	1487	7.14
18	A	1632	1483	6.57
19	A	1628	1479	3.40
20	A	1620	1472	2.22
21	A	1617	1469	2.54
22	A	1616	1468	8.67
23	A	1615	1468	2.96
24	A	1612	1465	0.16
25	A	1603	1456	0.23
26	A	1546	1404	5.87
27	A	1541	1400	4.57
28	A	1540	1399	0.21
29	A	1534	1393	0.57
30	A	1511	1373	0.32
31	A	1500	1363	0.95
32	A	1459	1325	0.05
33	A	1440	1308	1.04
34	A	1413	1284	0.92
35	A	1400	1272	0.59
36	A	1366	1241	2.23
37	A	1303	1184	0.03
38	A	1272	1156	5.63
39	A	1260	1145	0.12
40	A	1167	1061	1.00
41	A	1132	1028	0.24
42	A	1115	1013	0.14
43	A	1097	996	0.31
44	A	1068	970	1.77
45	A	1046	950	2.00
46	A	1001	910	1.25
47	A	940	854	0.56
48	A	935	850	0.42
49	A	876	796	0.23
50	A	827	752	1.54
51	A	796	723	1.07
52	A	539	490	0.06
53	A	462	420	0.09
54	A	400	363	0.09
55	A	341	310	0.02
56	A	321	292	0.00
57	A	278	252	0.00
58	A	258	234	0.00
59	A	222	202	0.02
60	A	163	148	0.01
61	A	109	99	0.01
62	A	81	74	0.00
63	A	61	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 50420.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 45811.7 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 HF/TZVP

A	B	C
0.19349	0.03650	0.03283

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.141	-0.213
H2	-0.586	0.113	-1.302
C3	-0.771	1.594	0.224
C4	-1.701	-0.769	0.288
C5	0.787	-0.416	0.244
C6	-3.089	-0.445	-0.262
C7	2.017	0.271	-0.348
C8	3.319	-0.427	0.037
H9	-0.757	1.675	1.308
H10	0.006	2.240	-0.166
H11	-1.717	1.988	-0.125
H12	-1.728	-0.737	1.376
H13	-1.458	-1.794	0.022
H14	0.829	-1.471	-0.018
H15	0.841	-0.374	1.331
H16	-3.808	-1.193	0.058
H17	-3.451	0.517	0.079
H18	-3.086	-0.435	-1.348
H19	2.064	1.305	-0.021
H20	1.929	0.295	-1.431
H21	4.178	0.082	-0.387
H22	3.447	-0.449	1.115
H23	3.334	-1.453	-0.318

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.0898	1.5310	1.5359	1.5357	2.5872	2.5934	3.9379	2.1690	2.1773	2.1768	2.1531	2.1422	2.1423	2.1538	3.5126	2.9207	2.8198	2.8860	2.7838	4.7512	4.2714	4.2174
H2	1.0898		2.1347	2.1335	2.1346	2.7678	2.7772	4.1637	3.0470	2.4828	2.4861	3.0330	2.4808	2.4818	3.0347	3.7332	3.2062	2.5598	3.1758	2.5247	4.8513	4.7356	4.3345
C3	1.5310	2.1347		2.5405	2.5431	3.1258	3.1381	4.5659	1.0872	1.0831	1.0832	2.7704	3.4633	3.4656	2.7739	4.1255	2.8922	3.4565	2.8602	3.4230	5.2106	4.7706	5.1406
C4	1.5359	2.1335	2.5405		2.5125	1.5278	3.9127	5.0378	2.8119	3.4893	2.7883	1.0883	1.0865	2.6426	2.7757	2.1616	2.1823	2.1696	4.3095	4.1548	5.9785	5.2236	5.1167
C5	1.5357	2.1346	2.5431	2.5125		3.9085	1.5289	2.5411	2.8088	2.7989	3.4911	2.7757	2.6431	1.0874	1.0892	4.6632	4.3423	4.1870	2.1600	2.1490	3.4857	2.7996	2.8070
C6	2.5872	2.7678	3.1258	1.5278	3.9085		5.1569	6.4151	3.5215	4.0990	2.7971	2.1491	2.1353	4.0568	4.2411	1.0850	1.0836	1.0861	5.4477	5.2053	7.2873	6.6795	6.5015
C7	2.5934	2.7772	3.1381	3.9127	1.5289	5.1569		1.5269	3.5224	2.8199	4.1161	4.2438	4.0596	2.1346	2.1489	6.0198	5.4902	5.2479	1.0848	1.0876	2.1697	2.1687	2.1700
C8	3.9379	4.1637	4.5659	5.0378	2.5411	6.4151	1.5269		4.7592	4.2580	5.5880	5.2306	4.9690	2.7010	2.7963	7.1680	6.8359	6.5531	2.1396	2.1471	1.0850	1.0859	1.0857
H9	2.1690	3.0470	1.0872	2.8119	2.8088	3.5215	3.5224	4.7592		1.7535	1.7535	2.6010	3.7661	3.7645	2.5983	4.3702	3.1797	4.1147	3.1404	4.0773	5.4559	4.7142	5.4003
H10	2.1773	2.4828	1.0831	3.4893	2.7989	4.0990	2.8199	4.2580	1.7535		1.7422	3.7743	4.2959	3.8037	3.1256	5.1363	3.8704	4.2558	2.2652	3.0136	4.7021	4.5511	4.9734
H11	2.1768	2.4861	1.0832	2.7883	3.4911	2.7971	4.1161	5.5880	1.7535	1.7422		3.1110	3.7943	4.2963	3.7740	3.8110	2.2828	3.0396	3.8442	4.2271	6.2014	5.8437	6.1150
H12	2.1531	3.0330	2.7704	1.0883	2.7757	2.1491	4.2438	5.2306	2.6010	3.7743	3.1110		1.7387	3.0028	2.5947	2.5043	2.4948	3.0582	4.5275	4.7238	6.2176	5.1894	5.3851
H13	2.1422	2.4808	3.4633	1.0865	2.6431	2.1353	4.0596	4.9690	3.7661	4.2959	3.7943	1.7387		2.3097	3.0029	2.4258	3.0527	2.5249	4.6918	4.2364	5.9544	5.2023	4.8159
H14	2.1423	2.4818	3.4656	2.6426	1.0874	4.0568	2.1346	2.7010	3.7645	3.8037	4.2963	3.0028	2.3097		1.7395	4.6453	4.7199	4.2620	3.0383	2.5148	3.7105	3.0307	2.5231
H15	2.1538	3.0347	2.7739	2.7757	1.0892	4.2411	2.1489	2.7963	2.5983	3.1256	3.7740	2.5947	3.0029	1.7395		4.8892	4.5588	4.7541	2.4781	3.0433	3.7812	2.6161	3.1778
H16	3.5126	3.7332	4.1255	2.1616	4.6632	1.0850	6.0198	7.1680	4.3702	5.1363	3.8110	2.5043	2.4258	4.6453	4.8892		1.7472	1.7524	6.3817	6.1106	8.0993	7.3691	7.1561
H17	2.9207	3.2062	2.8922	2.1823	4.3423	1.0836	5.4902	6.8359	3.1797	3.8704	2.2828	2.4948	3.0527	4.7199	4.5588	1.7472		1.7536	5.5721	5.5923	7.6558	7.0421	7.0763
H18	2.8198	2.5598	3.4565	2.1696	4.1870	1.0861	5.2479	6.5531	4.1147	4.2558	3.0396	3.0582	2.5249	4.2620	4.7541	1.7524	1.7536		5.5957	5.0683	7.3455	6.9819	6.5811
H19	2.8860	3.1758	2.8602	4.3095	2.1600	5.4477	1.0848	2.1396	3.1404	2.2652	3.8442	4.5275	4.6918	3.0383	2.4781	6.3817	5.5721	5.5957		1.7403	2.4693	2.5058	3.0506
H20	2.7838	2.5247	3.4230	4.1548	2.1490	5.2053	1.0876	2.1471	4.0773	3.0136	4.2271	4.7238	4.2364	2.5148	3.0433	6.1106	5.5923	5.0683	1.7403		2.4889	3.0566	2.5038
H21	4.7512	4.8513	5.2106	5.9785	3.4857	7.2873	2.1697	1.0850	5.4559	4.7021	6.2014	6.2176	5.9544	3.7105	3.7812	8.0993	7.6558	7.3455	2.4693	2.4889		1.7533	1.7536
H22	4.2714	4.7356	4.7706	5.2236	2.7996	6.6795	2.1687	1.0859	4.7142	4.5511	5.8437	5.1894	5.2023	3.0307	2.6161	7.3691	7.0421	6.9819	2.5058	3.0566	1.7533		1.7532
H23	4.2174	4.3345	5.1406	5.1167	2.8070	6.5015	2.1700	1.0857	5.4003	4.9734	6.1150	5.3851	4.8159	2.5231	3.1778	7.1561	7.0763	6.5811	3.0506	2.5038	1.7536	1.7532

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.728	C1	C3	H10	111.653
C1	C3	H11	111.604	C1	C4	C6	115.232
C1	C4	H12	109.074	C1	C4	H13	108.330
C1	C5	C7	115.608	C1	C5	H14	108.298
C1	C5	H15	109.089	H2	C1	C3	107.891
H2	C1	C4	107.475	H2	C1	C5	107.574
C3	C1	C4	111.866	C3	C1	C5	112.047
C4	C1	C5	109.770	C4	C6	H16	110.495
C4	C6	H17	112.255	C4	C6	H18	111.066
C5	C7	C8	112.522	C5	C7	H19	110.301
C5	C7	H20	109.268	C6	C4	H12	109.311
C6	C4	H13	108.345	C7	C5	H14	108.158
C7	C5	H15	109.168	C7	C8	H21	111.214
C7	C8	H22	111.087	C7	C8	H23	111.195
C8	C7	H19	108.836	C8	C7	H20	109.264
H9	C3	H10	107.795	H9	C3	H11	107.787
H10	C3	H11	107.078	H12	C4	H13	106.162
H14	C5	H15	106.098	H16	C6	H17	107.353
H16	C6	H18	107.633	H17	C6	H18	107.843
H19	C7	H20	106.463	H21	C8	H22	107.731
H21	C8	H23	107.772	H22	C8	H23	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.084
2	H	0.058
3	C	-0.370
4	C	-0.090
5	C	-0.146
6	C	-0.298
7	C	-0.102
8	C	-0.275
9	H	0.072
10	H	0.098
11	H	0.098
12	H	0.060
13	H	0.070
14	H	0.068
15	H	0.061
16	H	0.091
17	H	0.083
18	H	0.073
19	H	0.070
20	H	0.061
21	H	0.090
22	H	0.071
23	H	0.074

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

	x	y	z	Total
	0.003	-0.013	-0.072	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.055	0.412	-0.256
y	0.412	-49.126	0.302
z	-0.256	0.302	-48.517

Traceless
	x	y	z
x	-1.233	0.412	-0.256
y	0.412	0.160	0.302
z	-0.256	0.302	1.073

Polar
3z²-r²	2.147
x²-y²	-0.929
xy	0.412
xz	-0.256
yz	0.302

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

	x	y	z
x	13.608	0.010	0.035
y	0.010	11.219	-0.039
z	0.035	-0.039	10.595

<r²> (average value of r²) Å²

<r²>	361.415
(<r²>)^1/2	19.011

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: HF/TZVP

States and conformations

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All results from a given calculation for C7H16 (3-methylhexane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)