CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-274.502385
Energy at 298.15K	-274.520056
HF Energy	-274.502385
Nuclear repulsion energy	323.295210

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	2935	46.45
2	A	3227	2925	106.19
3	A	3218	2916	63.87
4	A	3214	2913	86.09
5	A	3210	2910	79.48
6	A	3208	2908	50.30
7	A	3186	2888	21.70
8	A	3174	2876	28.72
9	A	3159	2863	12.19
10	A	3157	2861	10.20
11	A	3155	2859	54.29
12	A	3152	2857	53.72
13	A	3147	2852	61.64
14	A	3141	2847	18.87
15	A	3129	2836	3.96
16	A	3116	2825	5.75
17	A	1634	1481	7.00
18	A	1629	1476	6.43
19	A	1625	1473	2.80
20	A	1618	1466	1.87
21	A	1615	1463	3.28
22	A	1613	1462	8.20
23	A	1612	1461	2.00
24	A	1609	1458	0.08
25	A	1600	1450	0.22
26	A	1543	1398	5.71
27	A	1538	1394	4.52
28	A	1537	1393	0.12
29	A	1532	1388	0.62
30	A	1510	1368	0.27
31	A	1498	1358	1.06
32	A	1459	1322	0.05
33	A	1439	1304	0.88
34	A	1413	1281	0.92
35	A	1399	1268	0.68
36	A	1365	1238	2.38
37	A	1302	1180	0.03
38	A	1272	1153	5.69
39	A	1259	1141	0.10
40	A	1166	1057	0.94
41	A	1132	1026	0.26
42	A	1115	1010	0.09
43	A	1097	994	0.33
44	A	1067	967	1.93
45	A	1044	946	1.92
46	A	1001	907	1.28
47	A	939	851	0.65
48	A	933	846	0.37
49	A	875	793	0.25
50	A	826	749	1.67
51	A	794	720	1.18
52	A	538	488	0.07
53	A	462	419	0.12
54	A	400	362	0.09
55	A	341	309	0.03
56	A	320	290	0.00
57	A	279	253	0.00
58	A	260	235	0.00
59	A	223	203	0.02
60	A	163	148	0.01
61	A	111	101	0.01
62	A	81	74	0.00
63	A	62	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 50337.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 45625.4 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/Def2TZVPP

A	B	C
0.19358	0.03652	0.03286

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.169	-0.177
H2	-0.581	0.099	-1.266
C3	-0.795	1.638	0.202
C4	-1.713	-0.727	0.347
C5	0.794	-0.343	0.312
C6	-3.076	-0.532	-0.313
C7	2.021	0.170	-0.445
C8	3.335	-0.422	0.054
H9	-0.813	1.755	1.282
H10	-0.014	2.280	-0.184
H11	-1.730	2.022	-0.184
H12	-1.810	-0.573	1.421
H13	-1.419	-1.766	0.215
H14	0.801	-1.429	0.252
H15	0.903	-0.095	1.367
H16	-3.796	-1.260	0.048
H17	-3.494	0.448	-0.118
H18	-3.008	-0.651	-1.390
H19	2.078	1.251	-0.373
H20	1.903	-0.062	-1.502
H21	4.188	-0.031	-0.492
H22	3.492	-0.199	1.105
H23	3.346	-1.502	-0.055

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		1.0906	1.5326	1.5405	1.5413	2.6015	2.6093	3.9607	2.1679	2.1837	2.1840	2.1515	2.1472	2.1517	2.1537	3.5314	2.9330	2.8400	2.8711	2.8193	4.7770	4.2794	4.2632
H2	1.0906		2.1366	2.1361	2.1394	2.7440	2.7294	4.1653	3.0467	2.4990	2.4873	3.0292	2.5242	2.5591	3.0286	3.7293	3.1495	2.5431	3.0319	2.5012	4.8332	4.7220	4.4102
C3	1.5326	2.1366		2.5408	2.5421	3.1901	3.2410	4.6174	1.0863	1.0822	1.0824	2.7205	3.4601	3.4575	2.6917	4.1743	2.9666	3.5593	2.9551	3.6157	5.3005	4.7503	5.2027
C4	1.5405	2.1361	2.5408		2.5364	1.5272	3.9206	5.0653	2.8009	3.4941	2.8003	1.0891	1.0871	2.6110	2.8778	2.1711	2.1838	2.1684	4.3357	4.1153	6.0004	5.2856	5.1330
C5	1.5413	2.1394	2.5421	2.5364		3.9250	1.5301	2.5550	2.8151	2.7890	3.4951	2.8395	2.6329	1.0876	1.0893	4.6884	4.3815	4.1774	2.1584	2.1445	3.5015	2.8152	2.8261
C6	2.6015	2.7440	3.1901	1.5272	3.9250		5.1468	6.4224	3.5914	4.1594	2.8902	2.1472	2.1318	4.0188	4.3413	1.0854	1.0831	1.0858	5.4539	5.1409	7.2833	6.7272	6.4995
C7	2.6093	2.7294	3.2410	3.9206	1.5301	5.1468		1.5249	3.6775	2.9428	4.1920	4.3252	4.0020	2.1288	2.1459	6.0104	5.5313	5.1824	1.0853	1.0880	2.1766	2.1684	2.1681
C8	3.9607	4.1653	4.6174	5.0653	2.5550	6.4224	1.5249		4.8422	4.3090	5.6291	5.3254	4.9431	2.7345	2.7831	7.1802	6.8859	6.5094	2.1358	2.1445	1.0856	1.0858	1.0857
H9	2.1679	3.0467	1.0863	2.8009	2.8151	3.5914	3.6775	4.8422		1.7496	1.7499	2.5361	3.7284	3.7150	2.5248	4.4172	3.2950	4.2127	3.3684	4.2925	5.5981	4.7302	5.4484
H10	2.1837	2.4990	1.0822	3.4941	2.7890	4.1594	2.9428	4.3090	1.7496		1.7357	3.7331	4.3009	3.8220	2.9812	5.1852	3.9332	4.3597	2.3383	3.3009	4.8048	4.4825	5.0598
H11	2.1840	2.4873	1.0824	2.8003	3.4951	2.8902	4.1920	5.6291	1.7499	1.7357		3.0521	3.8215	4.3021	3.7183	3.8848	2.3649	3.1986	3.8899	4.3915	6.2717	5.8194	6.1807
H12	2.1515	3.0292	2.7205	1.0891	2.8395	2.1472	4.3252	5.3254	2.5361	3.7331	3.0521		1.7405	2.9855	2.7550	2.5102	2.4989	3.0566	4.6537	4.7527	6.3186	5.3239	5.4424
H13	2.1472	2.5242	3.4601	1.0871	2.6329	2.1318	4.0020	4.9431	3.7284	4.3009	3.8215	1.7405		2.2454	3.0839	2.4359	3.0517	2.5188	4.6556	4.1095	5.9117	5.2309	4.7798
H14	2.1517	2.5591	3.4575	2.6110	1.0876	4.0188	2.1288	2.7345	3.7150	3.8220	4.3021	2.9855	2.2454		1.7415	4.6043	4.7011	4.2201	3.0342	2.4821	3.7394	3.0794	2.5646
H15	2.1537	3.0286	2.6917	2.8778	1.0893	4.3413	2.1459	2.7831	2.5248	2.9812	3.7183	2.7550	3.0839	1.7415		5.0177	4.6725	4.8175	2.4944	3.0385	3.7751	2.6039	3.1572
H16	3.5314	3.7293	4.1743	2.1711	4.6884	1.0854	6.0104	7.1802	4.4172	5.1852	3.8848	2.5102	2.4359	4.6043	5.0177		1.7419	1.7496	6.4018	6.0267	8.0960	7.4400	7.1466
H17	2.9330	3.1495	2.9666	2.1838	4.3815	1.0831	5.5313	6.8859	3.2950	3.9332	2.3649	2.4989	3.0517	4.7011	4.6725	1.7419		1.7494	5.6348	5.5949	7.7055	7.1210	7.1120
H18	2.8400	2.5431	3.5593	2.1684	4.1774	1.0858	5.1824	6.5094	4.2127	4.3597	3.1986	3.0566	2.5188	4.2201	4.8175	1.7496	1.7494		5.5241	4.9479	7.2782	6.9769	6.5480
H19	2.8711	3.0319	2.9551	4.3357	2.1584	5.4539	1.0853	2.1358	3.3684	2.3383	3.8899	4.6537	4.6556	3.0342	2.4944	6.4018	5.6348	5.5241		1.7402	2.4719	2.5075	3.0476
H20	2.8193	2.5012	3.6157	4.1153	2.1445	5.1409	1.0880	2.1445	4.2925	3.3009	4.3915	4.7527	4.1095	2.4821	3.0385	6.0267	5.5949	4.9479	1.7402		2.4977	3.0555	2.4990
H21	4.7770	4.8332	5.3005	6.0004	3.5015	7.2833	2.1766	1.0856	5.5981	4.8048	6.2717	6.3186	5.9117	3.7394	3.7751	8.0960	7.7055	7.2782	2.4719	2.4977		1.7505	1.7505
H22	4.2794	4.7220	4.7503	5.2856	2.8152	6.7272	2.1684	1.0858	4.7302	4.4825	5.8194	5.3239	5.2309	3.0794	2.6039	7.4400	7.1210	6.9769	2.5075	3.0555	1.7505		1.7507
H23	4.2632	4.4102	5.2027	5.1330	2.8261	6.4995	2.1681	1.0857	5.4484	5.0598	6.1807	5.4424	4.7798	2.5646	3.1572	7.1466	7.1120	6.5480	3.0476	2.4990	1.7505	1.7507

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	110.582	C1	C3	H10	112.105
C1	C3	H11	112.121	C1	C4	C6	115.988
C1	C4	H12	108.587	C1	C4	H13	108.366
C1	C5	C7	116.327	C1	C5	H14	108.634
C1	C5	H15	108.692	H2	C1	C3	107.886
H2	C1	C4	107.320	H2	C1	C5	107.517
C3	C1	C4	111.540	C3	C1	C5	111.583
C4	C1	C5	110.772	C4	C6	H16	111.282
C4	C6	H17	112.456	C4	C6	H18	111.041
C5	C7	C8	113.507	C5	C7	H19	110.067
C5	C7	H20	108.815	C6	C4	H12	109.164
C6	C4	H13	108.077	C7	C5	H14	107.625
C7	C5	H15	108.849	C7	C8	H21	111.880
C7	C8	H22	111.200	C7	C8	H23	111.181
C8	C7	H19	108.647	C8	C7	H20	109.165
H9	C3	H10	107.573	H9	C3	H11	107.589
H10	C3	H11	106.618	H12	C4	H13	106.226
H14	C5	H15	106.261	H16	C6	H17	106.892
H16	C6	H18	107.380	H17	C6	H18	107.531
H19	C7	H20	106.394	H21	C8	H22	107.448
H21	C8	H23	107.456	H22	C8	H23	107.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.131
2	H	-0.003
3	C	-0.245
4	C	-0.049
5	C	-0.099
6	C	-0.206
7	C	-0.031
8	C	-0.191
9	H	0.049
10	H	0.062
11	H	0.063
12	H	0.030
13	H	0.041
14	H	0.042
15	H	0.035
16	H	0.062
17	H	0.050
18	H	0.049
19	H	0.028
20	H	0.029
21	H	0.059
22	H	0.048
23	H	0.048

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

	x	y	z	Total
	0.003	-0.015	-0.073	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.136	0.418	-0.271
y	0.418	-49.070	0.315
z	-0.271	0.315	-48.410

Traceless
	x	y	z
x	-1.396	0.418	-0.271
y	0.418	0.202	0.315
z	-0.271	0.315	1.194

Polar
3z²-r²	2.388
x²-y²	-1.066
xy	0.418
xz	-0.271
yz	0.315

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

	x	y	z
x	14.157	-0.011	0.055
y	-0.011	11.514	-0.067
z	0.055	-0.067	10.759

<r²> (average value of r²) Å²

<r²>	361.136
(<r²>)^1/2	19.004

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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