CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-235.324751
Energy at 298.15K	-235.337184
HF Energy	-234.252801
Nuclear repulsion energy	228.369293

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 CCSD=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3089	18.55
2	A	3175	3009	4.59
3	A	3164	2998	24.77
4	A	3133	2968	42.40
5	A	3129	2965	71.50
6	A	3106	2943	43.66
7	A	3087	2925	1.55
8	A	3074	2913	3.07
9	A	3056	2895	39.89
10	A	3054	2894	65.79
11	A	3045	2886	5.49
12	A	3042	2883	4.54
13	A	1727	1637	8.97
14	A	1536	1456	5.85
15	A	1526	1446	6.10
16	A	1524	1444	1.15
17	A	1515	1436	0.42
18	A	1511	1432	2.00
19	A	1486	1408	0.84
20	A	1449	1373	2.11
21	A	1443	1367	0.40
22	A	1389	1316	0.35
23	A	1354	1283	0.58
24	A	1342	1272	0.12
25	A	1336	1266	0.49
26	A	1295	1227	3.60
27	A	1273	1206	0.08
28	A	1222	1158	0.23
29	A	1151	1091	1.83
30	A	1096	1038	0.16
31	A	1066	1010	3.13
32	A	1051	996	0.64
33	A	1016	963	17.16
34	A	959	909	0.78
35	A	944	894	0.43
36	A	921	872	0.68
37	A	897	850	39.86
38	A	815	772	0.81
39	A	743	704	1.24
40	A	644	610	9.99
41	A	465	441	0.88
42	A	364	345	0.11
43	A	358	339	0.56
44	A	243	230	0.00
45	A	174	165	0.06
46	A	127	121	0.05
47	A	90	85	0.02
48	A	77	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36727.1 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 34798.9 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 CCSD=FULL/TZVP

A	B	C
0.44936	0.04177	0.04104

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

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.067	-0.156	-0.453
C2	2.032	-0.225	0.384
C3	0.770	0.579	0.249
C4	-0.473	-0.302	0.098
C5	-1.762	0.504	-0.032
C6	-2.999	-0.380	-0.179
H7	3.062	0.517	-1.302
H8	3.949	-0.768	-0.317
H9	2.073	-0.913	1.225
H10	0.648	1.217	1.131
H11	0.854	1.243	-0.617
H12	-0.351	-0.939	-0.783
H13	-0.549	-0.972	0.962
H14	-1.873	1.148	0.847
H15	-1.682	1.168	-0.899
H16	-3.907	0.218	-0.278
H17	-2.916	-1.016	-1.064
H18	-3.117	-1.030	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3324	2.5111	3.5851	4.8922	6.0754	1.0839	1.0820	2.0910	3.2007	2.6232	3.5220	3.9672	5.2712	4.9496	6.9856	6.0753	6.3484
C2	1.3324		1.5019	2.5221	3.8860	5.0642	2.1105	2.1119	1.0873	2.1336	2.1315	2.7482	2.7482	4.1645	4.1683	5.9917	5.2160	5.2200
C3	2.5111	1.5019		1.5310	2.5494	3.9125	2.7681	3.4980	2.2081	1.0960	1.0941	2.1514	2.1573	2.7688	2.7706	4.7206	4.2261	4.2300
C4	3.5851	2.5221	1.5310		1.5264	2.5421	3.8895	4.4654	2.8505	2.1520	2.1581	1.0948	1.0956	2.1497	2.1483	3.4933	2.7985	2.8054
C5	4.8922	3.8860	2.5494	1.5264		1.5269	4.9891	5.8580	4.2780	2.7701	2.7807	2.1539	2.1538	1.0947	1.0946	2.1774	2.1697	2.1704
C6	6.0754	5.0642	3.9125	2.5421	1.5269		6.2287	6.9594	5.2896	4.1914	4.2030	2.7722	2.7664	2.1575	2.1557	1.0916	1.0925	1.0926
H7	1.0839	2.1105	2.7681	3.8895	4.9891	6.2287		1.8460	3.0671	3.4987	2.4237	3.7471	4.5147	5.4192	4.8053	7.0501	6.1766	6.6739
H8	1.0820	2.1119	3.4980	4.4654	5.8580	6.9594	1.8460		2.4318	4.1147	3.7030	4.3286	4.6803	6.2379	5.9822	7.9171	6.9100	7.1414
H9	2.0910	1.0873	2.2081	2.8505	4.2780	5.2896	3.0671	2.4318		2.5644	3.0864	3.1485	2.6361	4.4678	4.7894	6.2689	5.4905	5.2186
H10	3.2007	2.1336	1.0960	2.1520	2.7701	4.1914	3.4987	4.1147	2.5644		1.7606	3.0521	2.5006	2.5378	3.0908	4.8719	4.7448	4.4068
H11	2.6232	2.1315	1.0941	2.1581	2.7807	4.2030	2.4237	3.7030	3.0864	1.7606		2.4981	3.0602	3.0958	2.5522	4.8815	4.4178	4.7582
H12	3.5220	2.7482	2.1514	1.0948	2.1539	2.7722	3.7471	4.3286	3.1485	3.0521	2.4981		1.7569	3.0541	2.4944	3.7728	2.5815	3.1348
H13	3.9672	2.7482	2.1573	1.0956	2.1538	2.7664	4.5147	4.6803	2.6361	2.5006	3.0602	1.7569		2.5018	3.0533	3.7719	3.1161	2.5825
H14	5.2712	4.1645	2.7688	2.1497	1.0947	2.1575	5.4192	6.2379	4.4678	2.5378	3.0958	3.0541	2.5018		1.7559	2.5038	3.0696	2.5136
H15	4.9496	4.1683	2.7706	2.1483	1.0946	2.1557	4.8053	5.9822	4.7894	3.0908	2.5522	2.4944	3.0533	1.7559		2.4978	2.5142	3.0687
H16	6.9856	5.9917	4.7206	3.4933	2.1774	1.0916	7.0501	7.9171	6.2689	4.8719	4.8815	3.7728	3.7719	2.5038	2.4978		1.7662	1.7665
H17	6.0753	5.2160	4.2261	2.7985	2.1697	1.0925	6.1766	6.9100	5.4905	4.7448	4.4178	2.5815	3.1161	3.0696	2.5142	1.7662		1.7656
H18	6.3484	5.2200	4.2300	2.8054	2.1704	1.0926	6.6739	7.1414	5.2186	4.4068	4.7582	3.1348	2.5825	2.5136	3.0687	1.7665	1.7656

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	124.639	C1	C2	H9	119.234
C2	C1	H7	121.389	C2	C1	H8	121.683
C2	C3	C4	112.518	C2	C3	H10	109.438
C2	C3	H11	109.379	C3	C2	H9	116.122
C3	C4	C5	112.994	C3	C4	H12	108.900
C3	C4	H13	109.313	C4	C3	H10	108.884
C4	C3	H11	109.463	C4	C5	C6	112.733
C4	C5	H14	109.090	C4	C5	H15	108.989
C5	C4	H12	109.414	C5	C4	H13	109.361
C5	C6	H16	111.435	C5	C6	H17	110.762
C5	C6	H18	110.817	C6	C5	H14	109.667
C6	C5	H15	109.532	H7	C1	H8	116.928
H10	C3	H11	107.005	H12	C4	H13	106.661
H14	C5	H15	106.644	H16	C6	H17	107.930
H16	C6	H18	107.954	H17	C6	H18	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

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