CCCBDB calculation results Page

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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-235.123638
Energy at 298.15K	-235.136055
HF Energy	-234.192255
Nuclear repulsion energy	226.518950

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3086	17.50
2	A	3169	3002	5.43
3	A	3156	2989	23.04
4	A	3138	2972	37.65
5	A	3133	2968	54.66
6	A	3103	2940	53.50
7	A	3087	2924	2.02
8	A	3073	2911	1.76
9	A	3054	2893	22.58
10	A	3047	2886	83.20
11	A	3040	2880	11.09
12	A	3039	2879	2.17
13	A	1729	1638	6.59
14	A	1509	1429	3.85
15	A	1498	1419	1.05
16	A	1497	1419	5.25
17	A	1487	1409	0.53
18	A	1482	1404	1.96
19	A	1459	1382	0.81
20	A	1428	1353	1.09
21	A	1417	1342	0.58
22	A	1363	1291	0.60
23	A	1333	1263	0.55
24	A	1320	1250	0.08
25	A	1315	1246	0.56
26	A	1269	1202	6.85
27	A	1252	1186	0.08
28	A	1204	1140	0.26
29	A	1137	1077	1.62
30	A	1098	1040	0.19
31	A	1061	1005	1.54
32	A	1046	991	2.94
33	A	1019	965	11.89
34	A	951	901	0.31
35	A	931	882	27.97
36	A	927	878	3.14
37	A	916	867	0.90
38	A	799	756	0.57
39	A	740	701	1.72
40	A	645	611	8.15
41	A	456	432	0.87
42	A	362	342	0.07
43	A	356	338	0.41
44	A	255	242	0.00
45	A	174	165	0.02
46	A	130	123	0.04
47	A	94	89	0.01
48	A	75	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36513.0 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 34588.7 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/cc-pVDZ

A	B	C
0.43943	0.04123	0.04050

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

Geometric Data calculated at CCSD/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	0.503	-0.042
C6	-3.014	-0.395	-0.167
H7	3.076	0.435	-1.356
H8	3.982	-0.795	-0.273
H9	2.095	-0.838	1.297
H10	0.641	1.280	1.087
H11	0.862	1.238	-0.677
H12	-0.354	-0.970	-0.770
H13	-0.543	-0.951	0.995
H14	-1.891	1.175	0.832
H15	-1.704	1.161	-0.932
H16	-3.938	0.203	-0.270
H17	-2.936	-1.054	-1.051
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		1.3472	2.5346	3.6054	4.9293	6.1114	1.0981	1.0963	2.1135	3.2405	2.6518	3.5427	3.9814	5.3175	4.9995	7.0383	6.1148	6.3800
C2	1.3472		1.5118	2.5390	3.9110	5.0952	2.1350	2.1359	1.1012	2.1506	2.1517	2.7791	2.7595	4.1904	4.2048	6.0344	5.2593	5.2486
C3	2.5346	1.5118		1.5394	2.5651	3.9347	2.7968	3.5328	2.2289	1.1093	1.1073	2.1710	2.1746	2.7926	2.7894	4.7535	4.2558	4.2587
C4	3.6054	2.5390	1.5394		1.5349	2.5563	3.9072	4.4993	2.8851	2.1675	2.1784	1.1086	1.1095	2.1686	2.1683	3.5195	2.8226	2.8234
C5	4.9293	3.9110	2.5651	1.5349		1.5343	5.0281	5.9073	4.3109	2.7793	2.8116	2.1739	2.1706	1.1084	1.1084	2.1944	2.1884	2.1887
C6	6.1114	5.0952	3.9347	2.5563	1.5343		6.2610	7.0083	5.3334	4.2119	4.2371	2.7884	2.7868	2.1738	2.1734	1.1049	1.1061	1.1062
H7	1.0981	2.1350	2.7968	3.9072	5.0281	6.2610		1.8725	3.1027	3.5515	2.4512	3.7528	4.5330	5.4775	4.8532	7.1021	6.2019	6.7059
H8	1.0963	2.1359	3.5328	4.4993	5.9073	7.0083	1.8725		2.4551	4.1609	3.7455	4.3671	4.7015	6.2915	6.0481	7.9825	6.9664	7.1810
H9	2.1135	1.1012	2.2289	2.8851	4.3109	5.3334	3.1027	2.4551		2.5776	3.1195	3.2070	2.6576	4.4893	4.8367	6.3197	5.5565	5.2556
H10	3.2405	2.1506	1.1093	2.1675	2.7793	4.2119	3.5515	4.1609	2.5776		1.7789	3.0823	2.5271	2.5466	3.0963	4.8964	4.7770	4.4387
H11	2.6518	2.1517	1.1073	2.1784	2.8116	4.2371	2.4512	3.7455	3.1195	1.7789		2.5225	3.0921	3.1397	2.5792	4.9276	4.4522	4.8017
H12	3.5427	2.7791	2.1710	1.1086	2.1739	2.7884	3.7528	4.3671	3.2070	3.0823	2.5225		1.7747	3.0871	2.5281	3.8047	2.5994	3.1498
H13	3.9814	2.7595	2.1746	1.1095	2.1706	2.7868	4.5330	4.7015	2.6576	2.5271	3.0921	1.7747		2.5222	3.0850	3.8023	3.1503	2.5981
H14	5.3175	4.1904	2.7926	2.1686	1.1084	2.1738	5.4775	6.2915	4.4893	2.5466	3.1397	3.0871	2.5222		1.7734	2.5208	3.1002	2.5387
H15	4.9995	4.2048	2.7894	2.1683	1.1084	2.1734	4.8532	6.0481	4.8367	3.0963	2.5792	2.5281	3.0850	1.7734		2.5202	2.5382	3.1001
H16	7.0383	6.0344	4.7535	3.5195	2.1944	1.1049	7.1021	7.9825	6.3197	4.8964	4.9276	3.8047	3.8023	2.5208	2.5202		1.7872	1.7871
H17	6.1148	5.2593	4.2558	2.8226	2.1884	1.1061	6.2019	6.9664	5.5565	4.7770	4.4522	2.5994	3.1503	3.1002	2.5382	1.7872		1.7858
H18	6.3800	5.2486	4.2587	2.8234	2.1887	1.1062	6.7059	7.1810	5.2556	4.4387	4.8017	3.1498	2.5981	2.5387	3.1001	1.7871	1.7858

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	124.782	C1	C2	H9	119.023
C2	C1	H7	121.312	C2	C1	H8	121.544
C2	C3	C4	112.636	C2	C3	H10	109.311
C2	C3	H11	109.507	C3	C2	H9	116.188
C3	C4	C5	113.102	C3	C4	H12	109.063
C3	C4	H13	109.288	C4	C3	H10	108.751
C4	C3	H11	109.709	C4	C5	C6	112.793
C4	C5	H14	109.184	C4	C5	H15	109.167
C5	C4	H12	109.590	C5	C4	H13	109.284
C5	C6	H16	111.464	C5	C6	H17	110.919
C5	C6	H18	110.931	C6	C5	H14	109.630
C6	C5	H15	109.600	H7	C1	H8	117.144
H10	C3	H11	106.751	H12	C4	H13	106.285
H14	C5	H15	106.253	H16	C6	H17	107.863
H16	C6	H18	107.852	H17	C6	H18	107.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

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