CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.124585
Energy at 298.15K	-235.136998
HF Energy	-234.192194
Nuclear repulsion energy	226.491385

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3124	17.79
2	A	3167	3038	5.45
3	A	3154	3025	22.91
4	A	3136	3008	38.03
5	A	3131	3004	55.17
6	A	3101	2975	54.25
7	A	3085	2959	1.91
8	A	3071	2946	1.71
9	A	3051	2927	22.63
10	A	3044	2921	84.30
11	A	3038	2914	11.09
12	A	3037	2913	2.14
13	A	1725	1655	6.96
14	A	1508	1447	3.76
15	A	1497	1437	1.27
16	A	1497	1436	4.98
17	A	1487	1427	0.53
18	A	1482	1422	1.96
19	A	1458	1399	0.80
20	A	1427	1369	1.08
21	A	1416	1359	0.58
22	A	1362	1307	0.59
23	A	1333	1279	0.53
24	A	1319	1265	0.07
25	A	1314	1261	0.56
26	A	1268	1216	6.96
27	A	1252	1201	0.08
28	A	1203	1154	0.26
29	A	1137	1090	1.61
30	A	1098	1053	0.20
31	A	1060	1017	1.54
32	A	1046	1003	2.90
33	A	1018	977	11.93
34	A	950	911	0.31
35	A	929	891	25.79
36	A	926	889	5.23
37	A	915	878	0.91
38	A	798	766	0.57
39	A	740	710	1.70
40	A	645	618	8.11
41	A	456	438	0.87
42	A	361	347	0.07
43	A	356	342	0.41
44	A	255	245	0.00
45	A	174	167	0.02
46	A	130	124	0.04
47	A	94	90	0.01
48	A	75	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36489.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35008.2 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 QCISD/cc-pVDZ

A	B	C
0.43936	0.04122	0.04049

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.087	-0.187	-0.451
C2	2.045	-0.199	0.403
C3	0.773	0.598	0.222
C4	-0.474	-0.296	0.102
C5	-1.777	0.504	-0.042
C6	-3.015	-0.394	-0.167
H7	3.077	0.436	-1.356
H8	3.982	-0.795	-0.273
H9	2.095	-0.839	1.297
H10	0.641	1.279	1.088
H11	0.862	1.238	-0.677
H12	-0.354	-0.970	-0.770
H13	-0.543	-0.951	0.994
H14	-1.891	1.175	0.832
H15	-1.704	1.162	-0.931
H16	-3.939	0.203	-0.270
H17	-2.937	-1.054	-1.052
H18	-3.126	-1.040	0.724

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3477	2.5352	3.6062	4.9301	6.1124	1.0982	1.0965	2.1140	3.2411	2.6524	3.5436	3.9822	5.3184	5.0004	7.0394	6.1158	6.3810
C2	1.3477		1.5119	2.5392	3.9113	5.0956	2.1355	2.1365	1.1014	2.1508	2.1519	2.7793	2.7598	4.1907	4.2051	6.0349	5.2597	5.2490
C3	2.5352	1.5119		1.5395	2.5653	3.9350	2.7975	3.5335	2.2291	1.1094	1.1074	2.1712	2.1747	2.7928	2.7896	4.7539	4.2562	4.2590
C4	3.6062	2.5392	1.5395		1.5350	2.5565	3.9082	4.5001	2.8852	2.1676	2.1786	1.1087	1.1096	2.1687	2.1685	3.5198	2.8228	2.8236
C5	4.9301	3.9113	2.5653	1.5350		1.5344	5.0291	5.9082	4.3112	2.7795	2.8119	2.1741	2.1708	1.1086	1.1085	2.1946	2.1886	2.1889
C6	6.1124	5.0956	3.9350	2.5565	1.5344		6.2622	7.0093	5.3337	4.2121	4.2374	2.7885	2.7870	2.1740	2.1736	1.1050	1.1062	1.1063
H7	1.0982	2.1355	2.7975	3.9082	5.0291	6.2622		1.8727	3.1033	3.5521	2.4518	3.7539	4.5339	5.4785	4.8542	7.1033	6.2032	6.7071
H8	1.0965	2.1365	3.5335	4.5001	5.9082	7.0093	1.8727		2.4556	4.1616	3.7461	4.3679	4.7023	6.2924	6.0490	7.9836	6.9674	7.1820
H9	2.1140	1.1014	2.2291	2.8852	4.3112	5.3337	3.1033	2.4556		2.5780	3.1199	3.2071	2.6577	4.4896	4.8370	6.3202	5.5568	5.2559
H10	3.2411	2.1508	1.1094	2.1676	2.7795	4.2121	3.5521	4.1616	2.5780		1.7791	3.0826	2.5273	2.5467	3.0966	4.8968	4.7774	4.4390
H11	2.6524	2.1519	1.1074	2.1786	2.8119	4.2374	2.4518	3.7461	3.1199	1.7791		2.5227	3.0924	3.1400	2.5794	4.9281	4.4526	4.8021
H12	3.5436	2.7793	2.1712	1.1087	2.1741	2.7885	3.7539	4.3679	3.2071	3.0826	2.5227		1.7749	3.0874	2.5283	3.8050	2.5996	3.1501
H13	3.9822	2.7598	2.1747	1.1096	2.1708	2.7870	4.5339	4.7023	2.6577	2.5273	3.0924	1.7749		2.5224	3.0852	3.8026	3.1505	2.5983
H14	5.3184	4.1907	2.7928	2.1687	1.1086	2.1740	5.4785	6.2924	4.4896	2.5467	3.1400	3.0874	2.5224		1.7736	2.5211	3.1005	2.5389
H15	5.0004	4.2051	2.7896	2.1685	1.1085	2.1736	4.8542	6.0490	4.8370	3.0966	2.5794	2.5283	3.0852	1.7736		2.5204	2.5385	3.1004
H16	7.0394	6.0349	4.7539	3.5198	2.1946	1.1050	7.1033	7.9836	6.3202	4.8968	4.9281	3.8050	3.8026	2.5211	2.5204		1.7873	1.7873
H17	6.1158	5.2597	4.2562	2.8228	2.1886	1.1062	6.2032	6.9674	5.5568	4.7774	4.4526	2.5996	3.1505	3.1005	2.5385	1.7873		1.7860
H18	6.3810	5.2490	4.2590	2.8236	2.1889	1.1063	6.7071	7.1820	5.2559	4.4390	4.8021	3.1501	2.5983	2.5389	3.1004	1.7873	1.7860

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.787	C1	C2	H9	119.017
C2	C1	H7	121.308	C2	C1	H8	121.541
C2	C3	C4	112.637	C2	C3	H10	109.311
C2	C3	H11	109.508	C3	C2	H9	116.190
C3	C4	C5	113.105	C3	C4	H12	109.064
C3	C4	H13	109.287	C4	C3	H10	108.748
C4	C3	H11	109.710	C4	C5	C6	112.794
C4	C5	H14	109.184	C4	C5	H15	109.167
C5	C4	H12	109.589	C5	C4	H13	109.284
C5	C6	H16	111.466	C5	C6	H17	110.919
C5	C6	H18	110.932	C6	C5	H14	109.630
C6	C5	H15	109.600	H7	C1	H8	117.150
H10	C3	H11	106.749	H12	C4	H13	106.284
H14	C5	H15	106.252	H16	C6	H17	107.861
H16	C6	H18	107.851	H17	C6	H18	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: QCISD/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 C6H12 (hex-1-ene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)