CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.138110
Energy at 298.15K	-235.150539
HF Energy	-234.192558
Nuclear repulsion energy	226.704721

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3264	17.28
2	A	3174	3174	5.25
3	A	3161	3161	23.03
4	A	3144	3144	37.18
5	A	3140	3140	53.63
6	A	3109	3109	53.62
7	A	3093	3093	1.98
8	A	3079	3079	1.66
9	A	3059	3059	22.60
10	A	3052	3052	82.47
11	A	3045	3045	11.39
12	A	3044	3044	2.14
13	A	1732	1732	6.68
14	A	1511	1511	3.98
15	A	1500	1500	2.14
16	A	1500	1500	4.29
17	A	1490	1490	0.53
18	A	1485	1485	1.97
19	A	1461	1461	0.84
20	A	1430	1430	1.12
21	A	1419	1419	0.58
22	A	1365	1365	0.58
23	A	1335	1335	0.54
24	A	1321	1321	0.07
25	A	1317	1317	0.56
26	A	1270	1270	6.63
27	A	1254	1254	0.08
28	A	1205	1205	0.26
29	A	1139	1139	1.63
30	A	1101	1101	0.20
31	A	1063	1063	1.54
32	A	1048	1048	3.07
33	A	1021	1021	11.67
34	A	952	952	0.32
35	A	934	934	28.96
36	A	928	928	2.39
37	A	917	917	0.90
38	A	800	800	0.59
39	A	741	741	1.76
40	A	646	646	8.15
41	A	457	457	0.86
42	A	362	362	0.07
43	A	357	357	0.40
44	A	256	256	0.00
45	A	174	174	0.02
46	A	130	130	0.04
47	A	94	94	0.01
48	A	76	76	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36576.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36576.2 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 CCSD=FULL/cc-pVDZ

A	B	C
0.44083	0.04128	0.04055

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.086	-0.184	-0.451
C2	2.043	-0.201	0.401
C3	0.772	0.596	0.224
C4	-0.474	-0.296	0.100
C5	-1.775	0.503	-0.040
C6	-3.013	-0.393	-0.168
H7	3.077	0.444	-1.350
H8	3.979	-0.792	-0.275
H9	2.091	-0.847	1.290
H10	0.641	1.273	1.092
H11	0.861	1.240	-0.671
H12	-0.354	-0.966	-0.774
H13	-0.543	-0.955	0.989
H14	-1.889	1.171	0.836
H15	-1.702	1.165	-0.925
H16	-3.936	0.204	-0.268
H17	-2.935	-1.048	-1.055
H18	-3.124	-1.042	0.719

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3462	2.5328	3.6041	4.9266	6.1084	1.0971	1.0954	2.1118	3.2368	2.6500	3.5426	3.9795	5.3136	4.9968	7.0344	6.1125	6.3766
C2	1.3462		1.5104	2.5369	3.9077	5.0909	2.1335	2.1343	1.1003	2.1485	2.1498	2.7768	2.7572	4.1867	4.2013	6.0295	5.2551	5.2442
C3	2.5328	1.5104		1.5379	2.5630	3.9314	2.7952	3.5301	2.2268	1.1083	1.1063	2.1690	2.1726	2.7902	2.7871	4.7497	4.2524	4.2551
C4	3.6041	2.5369	1.5379		1.5335	2.5542	3.9068	4.4969	2.8813	2.1655	2.1765	1.1076	1.1085	2.1666	2.1664	3.5166	2.8203	2.8211
C5	4.9266	3.9077	2.5630	1.5335		1.5329	5.0266	5.9035	4.3062	2.7770	2.8094	2.1720	2.1686	1.1075	1.1074	2.1927	2.1866	2.1868
C6	6.1084	5.0909	3.9314	2.5542	1.5329		6.2595	7.0042	5.3274	4.2083	4.2336	2.7861	2.7843	2.1719	2.1715	1.1039	1.1051	1.1051
H7	1.0971	2.1335	2.7952	3.9068	5.0266	6.2595		1.8707	3.1002	3.5473	2.4501	3.7543	4.5316	5.4742	4.8520	7.0997	6.2017	6.7038
H8	1.0954	2.1343	3.5301	4.4969	5.9035	7.0042	1.8707		2.4531	4.1565	3.7428	4.3658	4.6987	6.2865	6.0444	7.9775	6.9632	7.1767
H9	2.1118	1.1003	2.2268	2.8813	4.3062	5.3274	3.1002	2.4531		2.5761	3.1168	3.2022	2.6538	4.4850	4.8317	6.3131	5.5500	5.2496
H10	3.2368	2.1485	1.1083	2.1655	2.7770	4.2083	3.5473	4.1565	2.5761		1.7771	3.0795	2.5249	2.5444	3.0937	4.8925	4.7731	4.4350
H11	2.6500	2.1498	1.1063	2.1765	2.8094	4.2336	2.4501	3.7428	3.1168	1.7771		2.5205	3.0894	3.1368	2.5772	4.9238	4.4488	4.7978
H12	3.5426	2.7768	2.1690	1.1076	2.1720	2.7861	3.7543	4.3658	3.2022	3.0795	2.5205		1.7729	3.0843	2.5259	3.8015	2.5975	3.1472
H13	3.9795	2.7572	2.1726	1.1085	2.1686	2.7843	4.5316	4.6987	2.6538	2.5249	3.0894	1.7729		2.5200	3.0821	3.7989	3.1474	2.5959
H14	5.3136	4.1867	2.7902	2.1666	1.1075	2.1719	5.4742	6.2865	4.4850	2.5444	3.1368	3.0843	2.5200		1.7716	2.5189	3.0975	2.5367
H15	4.9968	4.2013	2.7871	2.1664	1.1074	2.1715	4.8520	6.0444	4.8317	3.0937	2.5772	2.5259	3.0821	1.7716		2.5183	2.5362	3.0974
H16	7.0344	6.0295	4.7497	3.5166	2.1927	1.1039	7.0997	7.9775	6.3131	4.8925	4.9238	3.8015	3.7989	2.5189	2.5183		1.7854	1.7853
H17	6.1125	5.2551	4.2524	2.8203	2.1866	1.1051	6.2017	6.9632	5.5500	4.7731	4.4488	2.5975	3.1474	3.0975	2.5362	1.7854		1.7840
H18	6.3766	5.2442	4.2551	2.8211	2.1868	1.1051	6.7038	7.1767	5.2496	4.4350	4.7978	3.1472	2.5959	2.5367	3.0974	1.7853	1.7840

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	124.805	C1	C2	H9	119.009
C2	C1	H7	121.322	C2	C1	H8	121.545
C2	C3	C4	112.649	C2	C3	H10	109.300
C2	C3	H11	109.516	C3	C2	H9	116.180
C3	C4	C5	113.119	C3	C4	H12	109.065
C3	C4	H13	109.291	C4	C3	H10	108.750
C4	C3	H11	109.716	C4	C5	C6	112.806
C4	C5	H14	109.185	C4	C5	H15	109.167
C5	C4	H12	109.592	C5	C4	H13	109.279
C5	C6	H16	111.486	C5	C6	H17	110.925
C5	C6	H18	110.938	C6	C5	H14	109.632
C6	C5	H15	109.603	H7	C1	H8	117.132
H10	C3	H11	106.731	H12	C4	H13	106.265
H14	C5	H15	106.235	H16	C6	H17	107.851
H16	C6	H18	107.841	H17	C6	H18	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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