CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-276.419166
Energy at 298.15K	-276.436361
Nuclear repulsion energy	321.332747

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3001	32.50
2	A	3115	2993	67.08
3	A	3110	2988	37.86
4	A	3107	2985	26.42
5	A	3106	2984	55.27
6	A	3105	2983	51.41
7	A	3070	2950	38.85
8	A	3055	2935	27.10
9	A	3041	2921	22.19
10	A	3038	2919	3.85
11	A	3038	2919	32.43
12	A	3036	2917	40.85
13	A	3027	2908	41.30
14	A	3018	2900	33.88
15	A	3004	2886	10.27
16	A	2990	2873	9.21
17	A	1529	1470	6.27
18	A	1525	1465	4.70
19	A	1522	1462	2.60
20	A	1514	1455	2.98
21	A	1514	1454	2.05
22	A	1512	1452	6.71
23	A	1508	1449	1.21
24	A	1502	1443	0.07
25	A	1491	1433	0.08
26	A	1431	1375	6.09
27	A	1428	1372	1.34
28	A	1426	1370	1.19
29	A	1407	1352	0.73
30	A	1392	1337	0.50
31	A	1387	1332	2.41
32	A	1347	1294	0.08
33	A	1334	1282	0.70
34	A	1310	1259	0.92
35	A	1294	1244	1.24
36	A	1265	1216	3.72
37	A	1206	1158	0.01
38	A	1181	1135	6.83
39	A	1173	1127	0.25
40	A	1092	1049	2.02
41	A	1064	1023	0.59
42	A	1047	1006	0.16
43	A	1036	995	0.53
44	A	1000	961	3.31
45	A	976	938	2.63
46	A	942	905	2.15
47	A	885	851	0.89
48	A	872	838	0.60
49	A	824	791	0.30
50	A	777	747	3.15
51	A	746	716	1.85
52	A	504	484	0.22
53	A	437	420	0.18
54	A	376	361	0.15
55	A	321	309	0.03
56	A	297	285	0.00
57	A	263	253	0.00
58	A	245	235	0.01
59	A	217	208	0.04
60	A	153	147	0.01
61	A	108	104	0.01
62	A	77	74	0.00
63	A	65	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47751.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 45879.8 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**

A	B	C
0.19178	0.03612	0.03254

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.139	-0.210
H2	-0.591	0.113	-1.311
C3	-0.769	1.599	0.229
C4	-1.713	-0.770	0.293
C5	0.790	-0.421	0.246
C6	-3.102	-0.443	-0.267
C7	2.023	0.255	-0.368
C8	3.337	-0.416	0.046
H9	-0.758	1.679	1.324
H10	0.020	2.249	-0.159
H11	-1.723	2.003	-0.123
H12	-1.742	-0.730	1.391
H13	-1.467	-1.809	0.036
H14	0.826	-1.492	0.002
H15	0.853	-0.360	1.343
H16	-3.843	-1.173	0.077
H17	-3.452	0.546	0.046
H18	-3.101	-0.464	-1.363
H19	2.057	1.313	-0.081
H20	1.935	0.240	-1.464
H21	4.201	0.080	-0.406
H22	3.470	-0.389	1.134
H23	3.358	-1.468	-0.261

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		1.1019	1.5368	1.5428	1.5424	2.5963	2.6035	3.9569	2.1812	2.1922	2.1919	2.1650	2.1574	2.1592	2.1666	3.5351	2.9194	2.8437	2.8827	2.8052	4.7784	4.2923	4.2473
H2	1.1019		2.1476	2.1478	2.1490	2.7762	2.7827	4.1891	3.0698	2.5026	2.5028	3.0562	2.5050	2.5117	3.0587	3.7622	3.1962	2.5763	3.1567	2.5334	4.8771	4.7663	4.3818
C3	1.5368	2.1476		2.5507	2.5517	3.1397	3.1561	4.5775	1.0974	1.0939	1.0940	2.7787	3.4835	3.4856	2.7769	4.1416	2.8882	3.4967	2.8575	3.4677	5.2361	4.7685	5.1657
C4	1.5428	2.1478	2.5507		2.5283	1.5325	3.9309	5.0684	2.8238	3.5104	2.8042	1.0995	1.0981	2.6562	2.8031	2.1779	2.1945	2.1820	4.3238	4.1729	6.0162	5.2645	5.1495
C5	1.5424	2.1490	2.5517	2.5283		3.9262	1.5347	2.5542	2.8229	2.8082	3.5109	2.7965	2.6583	1.0992	1.1006	4.6968	4.3560	4.2113	2.1722	2.1608	3.5088	2.8226	2.8195
C6	2.5963	2.7762	3.1397	1.5325	3.9262		5.1739	6.4465	3.5396	4.1240	2.8122	2.1635	2.1517	4.0748	4.2711	1.0950	1.0945	1.0963	5.4531	5.2221	7.3236	6.7195	6.5414
C7	2.6035	2.7827	3.1561	3.9309	1.5347	5.1739		1.5322	3.5535	2.8342	4.1409	4.2716	4.0751	2.1502	2.1630	6.0539	5.4990	5.2696	1.0967	1.0988	2.1853	2.1825	2.1828
C8	3.9569	4.1891	4.5775	5.0684	2.5542	6.4465	1.5322		4.7740	4.2601	5.6106	5.2633	5.0014	2.7315	2.8026	7.2191	6.8568	6.5905	2.1554	2.1620	1.0949	1.0960	1.0960
H9	2.1812	3.0698	1.0974	2.8238	2.8229	3.5396	3.5535	4.7740		1.7689	1.7690	2.6036	3.7852	3.7833	2.5993	4.3826	3.1903	4.1593	3.1674	4.1344	5.4905	4.7105	5.4189
H10	2.1922	2.5026	1.0939	3.5104	2.8082	4.1240	2.8342	4.2601	1.7689		1.7600	3.7928	4.3261	3.8304	3.1243	5.1660	3.8730	4.3069	2.2431	3.0670	4.7170	4.5314	4.9975
H11	2.1919	2.5028	1.0940	2.8042	3.5109	2.8122	4.1409	5.6106	1.7690	1.7600		3.1252	3.8238	4.3275	3.7910	3.8242	2.2683	3.0859	3.8422	4.2758	6.2346	5.8535	6.1551
H12	2.1650	3.0562	2.7787	1.0995	2.7965	2.1635	4.2716	5.2633	2.6036	3.7928	3.1252		1.7540	3.0177	2.6218	2.5175	2.5227	3.0827	4.5583	4.7550	6.2620	5.2292	5.4121
H13	2.1574	2.5050	3.4835	1.0981	2.6583	2.1517	4.0751	5.0014	3.7852	4.3261	3.8238	1.7540		2.3153	3.0315	2.4595	3.0797	2.5368	4.7095	4.2445	5.9911	5.2527	4.8465
H14	2.1592	2.5117	3.4856	2.6562	1.0992	4.0748	2.1502	2.7315	3.7833	3.8304	4.3275	3.0177	2.3153		1.7550	4.6803	4.7391	4.2831	3.0645	2.5248	3.7456	3.0796	2.5460
H15	2.1666	3.0587	2.7769	2.8031	1.1006	4.2711	2.1630	2.8026	2.5993	3.1243	3.7910	2.6218	3.0315	1.7550		4.9311	4.5871	4.7927	2.5060	3.0673	3.8034	2.6251	3.1747
H16	3.5351	3.7622	4.1416	2.1779	4.6968	1.0950	6.0539	7.2191	4.3826	5.1660	3.8242	2.5175	2.4595	4.6803	4.9311		1.7629	1.7675	6.4042	6.1438	8.1554	7.4298	7.2150
H17	2.9194	3.1962	2.8882	2.1945	4.3560	1.0945	5.4990	6.8568	3.1903	3.8730	2.2683	2.5227	3.0797	4.7391	4.5871	1.7629		1.7678	5.5640	5.6029	7.6811	7.0691	7.1089
H18	2.8437	2.5763	3.4967	2.1820	4.2113	1.0963	5.2696	6.5905	4.1593	4.3069	3.0859	3.0827	2.5368	4.2831	4.7927	1.7675	1.7678		5.6043	5.0860	7.3851	7.0295	6.6295
H19	2.8827	3.1567	2.8575	4.3238	2.1722	5.4531	1.0967	2.1554	3.1674	2.2431	3.8422	4.5583	4.7095	3.0645	2.5060	6.4042	5.5640	5.6043		1.7545	2.4949	2.5240	3.0762
H20	2.8052	2.5334	3.4677	4.1729	2.1608	5.2221	1.0988	2.1620	4.1344	3.0670	4.2758	4.7550	4.2445	2.5248	3.0673	6.1438	5.6029	5.0860	1.7545		2.5061	3.0816	2.5276
H21	4.7784	4.8771	5.2361	6.0162	3.5088	7.3236	2.1853	1.0949	5.4905	4.7170	6.2346	6.2620	5.9911	3.7456	3.8034	8.1554	7.6811	7.3851	2.4949	2.5061		1.7683	1.7689
H22	4.2923	4.7663	4.7685	5.2645	2.8226	6.7195	2.1825	1.0960	4.7105	4.5314	5.8535	5.2292	5.2527	3.0796	2.6251	7.4298	7.0691	7.0295	2.5240	3.0816	1.7683		1.7670
H23	4.2473	4.3818	5.1657	5.1495	2.8195	6.5414	2.1828	1.0960	5.4189	4.9975	6.1551	5.4121	4.8465	2.5460	3.1747	7.2150	7.1089	6.6295	3.0762	2.5276	1.7689	1.7670

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	110.688	C1	C3	H10	111.771
C1	C3	H11	111.745	C1	C4	C6	115.179
C1	C4	H12	108.879	C1	C4	H13	108.374
C1	C5	C7	115.574	C1	C5	H14	108.476
C1	C5	H15	108.975	H2	C1	C3	107.816
H2	C1	C4	107.427	H2	C1	C5	107.548
C3	C1	C4	111.836	C3	C1	C5	111.922
C4	C1	C5	110.067	C4	C6	H16	110.875
C4	C6	H17	112.238	C4	C6	H18	111.119
C5	C7	C8	112.778	C5	C7	H19	110.168
C5	C7	H20	109.147	C6	C4	H12	109.472
C6	C4	H13	108.628	C7	C5	H14	108.308
C7	C5	H15	109.222	C7	C8	H21	111.488
C7	C8	H22	111.192	C7	C8	H23	111.219
C8	C7	H19	109.021	C8	C7	H20	109.410
H9	C3	H10	107.653	H9	C3	H11	107.658
H10	C3	H11	107.113	H12	C4	H13	105.902
H14	C5	H15	105.844	H16	C6	H17	107.261
H16	C6	H18	107.531	H17	C6	H18	107.597
H19	C7	H20	106.095	H21	C8	H22	107.629
H21	C8	H23	107.684	H22	C8	H23	107.434

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	H	0.077
3	C	-0.315
4	C	-0.166
5	C	-0.158
6	C	-0.322
7	C	-0.178
8	C	-0.318
9	H	0.097
10	H	0.100
11	H	0.100
12	H	0.087
13	H	0.087
14	H	0.083
15	H	0.083
16	H	0.099
17	H	0.105
18	H	0.101
19	H	0.095
20	H	0.090
21	H	0.098
22	H	0.102
23	H	0.101

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

	x	y	z	Total
	-0.004	-0.002	-0.041	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.737	0.258	-0.164
y	0.258	-48.198	0.190
z	-0.164	0.190	-47.844

Traceless
	x	y	z
x	-0.716	0.258	-0.164
y	0.258	0.092	0.190
z	-0.164	0.190	0.624

Polar
3z²-r²	1.248
x²-y²	-0.539
xy	0.258
xz	-0.164
yz	0.190

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

	x	y	z
x	13.422	0.060	-0.001
y	0.060	10.721	-0.011
z	-0.001	-0.011	10.075

<r²> (average value of r²) Å²

<r²>	364.089
(<r²>)^1/2	19.081

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

using model chemistry: B3LYP/6-31G**

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 (3-methylhexane)

using model chemistry: B3LYP/6-31G**

States and conformations

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