CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-276.189231
Energy at 298.15K	-276.206224
Nuclear repulsion energy	318.486220

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3026	3031	33.75
2	A	3018	3023	66.49
3	A	3013	3018	42.00
4	A	3011	3016	23.89
5	A	3009	3014	52.45
6	A	3007	3012	57.08
7	A	2971	2976	43.28
8	A	2957	2962	27.76
9	A	2947	2952	24.73
10	A	2945	2950	24.45
11	A	2943	2948	40.35
12	A	2941	2945	19.78
13	A	2930	2935	48.82
14	A	2924	2929	32.73
15	A	2910	2915	10.96
16	A	2892	2897	11.27
17	A	1446	1449	5.59
18	A	1443	1446	2.16
19	A	1441	1443	2.30
20	A	1432	1434	1.49
21	A	1431	1433	2.27
22	A	1430	1432	5.96
23	A	1427	1429	2.15
24	A	1420	1423	0.21
25	A	1410	1412	0.13
26	A	1362	1364	3.79
27	A	1361	1364	0.26
28	A	1357	1359	0.87
29	A	1341	1343	1.20
30	A	1329	1331	1.37
31	A	1327	1329	2.83
32	A	1293	1295	0.02
33	A	1282	1284	0.82
34	A	1259	1261	1.94
35	A	1242	1244	2.34
36	A	1213	1215	4.67
37	A	1155	1157	0.02
38	A	1133	1135	6.49
39	A	1128	1130	0.67
40	A	1053	1055	1.23
41	A	1027	1028	0.32
42	A	1012	1013	0.12
43	A	1000	1001	0.39
44	A	964	966	3.48
45	A	941	943	1.98
46	A	910	911	2.10
47	A	855	856	0.71
48	A	843	844	0.49
49	A	797	799	0.32
50	A	756	757	2.72
51	A	730	732	1.54
52	A	490	491	0.14
53	A	427	428	0.15
54	A	364	365	0.15
55	A	310	311	0.03
56	A	285	285	0.00
57	A	258	259	0.00
58	A	244	244	0.00
59	A	214	215	0.08
60	A	149	150	0.02
61	A	106	106	0.02
62	A	76	76	0.00
63	A	64	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45989.3 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 46062.9 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 BLYP/cc-pVDZ

A	B	C
0.18783	0.03555	0.03203

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.144	-0.208
H2	-0.598	0.114	-1.323
C3	-0.775	1.615	0.230
C4	-1.727	-0.770	0.301
C5	0.796	-0.419	0.250
C6	-3.125	-0.455	-0.273
C7	2.040	0.250	-0.377
C8	3.361	-0.421	0.048
H9	-0.757	1.704	1.338
H10	0.021	2.275	-0.172
H11	-1.742	2.024	-0.123
H12	-1.762	-0.720	1.413
H13	-1.471	-1.823	0.053
H14	0.827	-1.506	0.012
H15	0.863	-0.350	1.361
H16	-3.875	-1.191	0.083
H17	-3.486	0.550	0.025
H18	-3.122	-0.493	-1.383
H19	2.075	1.326	-0.102
H20	1.949	0.220	-1.487
H21	4.238	0.074	-0.418
H22	3.499	-0.379	1.149
H23	3.384	-1.492	-0.247

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		1.1162	1.5472	1.5543	1.5537	2.6172	2.6251	3.9879	2.2028	2.2133	2.2130	2.1854	2.1764	2.1781	2.1864	3.5688	2.9458	2.8739	2.9061	2.8337	4.8212	4.3288	4.2869
H2	1.1162		2.1671	2.1669	2.1680	2.7954	2.8049	4.2238	3.1039	2.5253	2.5297	3.0886	2.5317	2.5368	3.0907	3.7975	3.2177	2.5970	3.1784	2.5545	4.9200	4.8105	4.4264
C3	1.5472	2.1671		2.5696	2.5699	3.1722	3.1861	4.6138	1.1121	1.1082	1.1082	2.7984	3.5130	3.5147	2.7973	4.1844	2.9207	3.5434	2.8833	3.5089	5.2843	4.8052	5.2133
C4	1.5543	2.1669	2.5696		2.5483	1.5426	3.9613	5.1072	2.8525	3.5425	2.8262	1.1140	1.1123	2.6737	2.8302	2.1988	2.2162	2.2036	4.3606	4.2066	6.0678	5.3096	5.1915
C5	1.5537	2.1680	2.5699	2.5483		3.9555	1.5451	2.5734	2.8460	2.8343	3.5426	2.8260	2.6740	1.1133	1.1150	4.7370	4.3963	4.2452	2.1919	2.1805	3.5408	2.8492	2.8457
C6	2.6172	2.7954	3.1722	1.5426	3.9555		5.2133	6.4941	3.5863	4.1662	2.8427	2.1839	2.1709	4.0985	4.3104	1.1094	1.1091	1.1110	5.4990	5.2610	7.3833	6.7752	6.5911
C7	2.6251	2.8049	3.1861	3.9613	1.5451	5.2133		1.5424	3.5881	2.8665	4.1850	4.3125	4.0996	2.1694	2.1831	6.1047	5.5487	5.3108	1.1111	1.1134	2.2061	2.2040	2.2046
C8	3.9879	4.2238	4.6138	5.1072	2.5734	6.4941	1.5424		4.8103	4.2984	5.6619	5.3104	5.0315	2.7573	2.8233	7.2770	6.9164	6.6398	2.1750	2.1818	1.1093	1.1108	1.1108
H9	2.2028	3.1039	1.1121	2.8525	2.8460	3.5863	3.5881	4.8103		1.7915	1.7914	2.6251	3.8211	3.8166	2.6159	4.4357	3.2411	4.2216	3.1993	4.1837	5.5398	4.7421	5.4655
H10	2.2133	2.5253	1.1082	3.5425	2.8343	4.1662	2.8665	4.2984	1.7915		1.7814	3.8287	4.3668	3.8699	3.1540	5.2203	3.9132	4.3594	2.2637	3.1098	4.7636	4.5703	5.0504
H11	2.2130	2.5297	1.1082	2.8262	3.5426	2.8427	4.1850	5.6619	1.7914	1.7814		3.1454	3.8612	4.3680	3.8247	3.8638	2.2884	3.1347	3.8806	4.3293	6.2975	5.9051	6.2178
H12	2.1854	3.0886	2.7984	1.1140	2.8260	2.1839	4.3125	5.3104	2.6251	3.8287	3.1454		1.7754	3.0464	2.6512	2.5406	2.5523	3.1177	4.6049	4.8028	6.3232	5.2786	5.4619
H13	2.1764	2.5317	3.5130	1.1123	2.6740	2.1709	4.0996	5.0315	3.8211	4.3668	3.8612	1.7754		2.3196	3.0540	2.4858	3.1139	2.5607	4.7451	4.2713	6.0343	5.2904	4.8756
H14	2.1781	2.5368	3.5147	2.6737	1.1133	4.0985	2.1694	2.7573	3.8166	3.8699	4.3680	3.0464	2.3196		1.7764	4.7123	4.7780	4.3085	3.0970	2.5468	3.7840	3.1153	2.5707
H15	2.1864	3.0907	2.7973	2.8302	1.1150	4.3104	2.1831	2.8233	2.6159	3.1540	3.8247	2.6512	3.0540	1.7764		4.9783	4.6380	4.8402	2.5338	3.1007	3.8387	2.6449	3.2007
H16	3.5688	3.7975	4.1844	2.1988	4.7370	1.1094	6.1047	7.2770	4.4357	5.2203	3.8638	2.5406	2.4858	4.7123	4.9783		1.7850	1.7899	6.4629	6.1949	8.2261	7.4946	7.2726
H17	2.9458	3.2177	2.9207	2.2162	4.3963	1.1091	5.5487	6.9164	3.2411	3.9132	2.2884	2.5523	3.1139	4.7780	4.6380	1.7850		1.7898	5.6166	5.6518	7.7519	7.1362	7.1728
H18	2.8739	2.5970	3.5434	2.2036	4.2452	1.1110	5.3108	6.6398	4.2216	4.3594	3.1347	3.1177	2.5607	4.3085	4.8402	1.7899	1.7898		5.6530	5.1224	7.4448	7.0898	6.6798
H19	2.9061	3.1784	2.8833	4.3606	2.1919	5.4990	1.1111	2.1750	3.1993	2.2637	3.8806	4.6049	4.7451	3.0970	2.5338	6.4629	5.6166	5.6530		1.7764	2.5195	2.5502	3.1107
H20	2.8337	2.5545	3.5089	4.2066	2.1805	5.2610	1.1134	2.1818	4.1837	3.1098	4.3293	4.8028	4.2713	2.5468	3.1007	6.1949	5.6518	5.1224	1.7764		2.5303	3.1161	2.5549
H21	4.8212	4.9200	5.2843	6.0678	3.5408	7.3833	2.2061	1.1093	5.5398	4.7636	6.2975	6.3232	6.0343	3.7840	3.8387	8.2261	7.7519	7.4448	2.5195	2.5303		1.7909	1.7915
H22	4.3288	4.8105	4.8052	5.3096	2.8492	6.7752	2.2040	1.1108	4.7421	4.5703	5.9051	5.2786	5.2904	3.1153	2.6449	7.4946	7.1362	7.0898	2.5502	3.1161	1.7909		1.7890
H23	4.2869	4.4264	5.2133	5.1915	2.8457	6.5911	2.2046	1.1108	5.4655	5.0504	6.2178	5.4619	4.8756	2.5707	3.2007	7.2726	7.1728	6.6798	3.1107	2.5549	1.7915	1.7890

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	110.794	C1	C3	H10	111.854
C1	C3	H11	111.828	C1	C4	C6	115.363
C1	C4	H12	108.852	C1	C4	H13	108.264
C1	C5	C7	115.808	C1	C5	H14	108.380
C1	C5	H15	108.920	H2	C1	C3	107.811
H2	C1	C4	107.335	H2	C1	C5	107.461
C3	C1	C4	111.891	C3	C1	C5	111.945
C4	C1	C5	110.159	C4	C6	H16	110.960
C4	C6	H17	112.362	C4	C6	H18	111.240
C5	C7	C8	112.918	C5	C7	H19	110.141
C5	C7	H20	109.128	C6	C4	H12	109.522
C6	C4	H13	108.626	C7	C5	H14	108.291
C7	C5	H15	109.242	C7	C8	H21	111.558
C7	C8	H22	111.302	C7	C8	H23	111.348
C8	C7	H19	109.023	C8	C7	H20	109.414
H9	C3	H10	107.582	H9	C3	H11	107.572
H10	C3	H11	106.980	H12	C4	H13	105.780
H14	C5	H15	105.728	H16	C6	H17	107.144
H16	C6	H18	107.442	H17	C6	H18	107.451
H19	C7	H20	105.979	H21	C8	H22	107.545
H21	C8	H23	107.600	H22	C8	H23	107.272

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.069
2	H	-0.037
3	C	0.057
4	C	0.028
5	C	0.057
6	C	0.026
7	C	-0.001
8	C	0.025
9	H	-0.000
10	H	-0.001
11	H	-0.003
12	H	-0.016
13	H	-0.019
14	H	-0.024
15	H	-0.020
16	H	-0.002
17	H	0.009
18	H	0.003
19	H	-0.003
20	H	-0.012
21	H	-0.004
22	H	0.004
23	H	0.003

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

	x	y	z	Total
	-0.006	0.007	-0.062	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.728	0.302	-0.198
y	0.302	-49.144	0.198
z	-0.198	0.198	-48.822

Traceless
	x	y	z
x	-0.744	0.302	-0.198
y	0.302	0.131	0.198
z	-0.198	0.198	0.614

Polar
3z²-r²	1.227
x²-y²	-0.583
xy	0.302
xz	-0.198
yz	0.198

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

	x	y	z
x	14.902	0.028	0.035
y	0.028	11.756	-0.068
z	0.035	-0.068	10.933

<r²> (average value of r²) Å²

<r²>	370.321
(<r²>)^1/2	19.244

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

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