CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-235.325247
Energy at 298.15K	-235.337590
HF Energy	-234.252912
Nuclear repulsion energy	232.052882

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	3178	3011	48.53
2	A	3142	2977	41.28
3	A	3136	2971	38.57
4	A	3121	2957	2.46
5	A	3065	2904	4.20
6	A	3058	2897	0.76
7	A	1748	1656	1.22
8	A	1534	1454	7.29
9	A	1525	1445	2.00
10	A	1517	1437	0.69
11	A	1444	1369	0.05
12	A	1383	1310	0.36
13	A	1323	1254	0.05
14	A	1296	1228	0.12
15	A	1111	1053	0.46
16	A	1094	1037	0.09
17	A	1033	979	0.45
18	A	967	916	0.35
19	A	857	812	0.42
20	A	788	747	0.44
21	A	523	496	0.10
22	A	324	307	0.01
23	A	215	203	0.01
24	A	197	187	0.00
25	A	37	35	0.00
26	B	3154	2988	20.21
27	B	3138	2973	75.17
28	B	3134	2969	3.19
29	B	3109	2946	4.75
30	B	3062	2902	43.99
31	B	3057	2897	66.27
32	B	1527	1446	6.24
33	B	1524	1444	4.42
34	B	1506	1427	0.76
35	B	1465	1388	2.33
36	B	1444	1368	3.69
37	B	1366	1294	9.86
38	B	1315	1246	0.07
39	B	1200	1137	0.08
40	B	1118	1059	7.67
41	B	1060	1004	1.58
42	B	925	876	3.99
43	B	824	781	3.32
44	B	757	717	37.06
45	B	565	535	3.29
46	B	362	343	0.98
47	B	239	226	0.05
48	B	33	31	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36748.0 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 34818.7 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=FULL/TZVP

A	B	C
0.26158	0.05305	0.05033

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

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.668	0.901
C2	-0.003	-0.668	0.901
C3	-0.003	1.580	-0.296
C4	0.003	-1.580	-0.296
C5	-1.336	2.320	-0.445
C6	1.336	-2.320	-0.445
H7	-0.001	1.173	1.864
H8	0.001	-1.173	1.864
H9	0.212	1.023	-1.209
H10	-0.212	-1.023	-1.209
H11	0.803	2.311	-0.181
H12	-0.803	-2.311	-0.181
H13	-1.313	3.006	-1.294
H14	-2.152	1.610	-0.599
H15	-1.563	2.898	0.453
H16	1.313	-3.006	-1.294
H17	2.152	-1.610	-0.599
H18	1.563	-2.898	0.453

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3360	1.5045	2.5465	2.5166	3.5377	1.0871	2.0778	2.1497	2.7124	2.1239	3.2706	3.4663	2.7897	2.7617	4.4756	3.4727	3.9181
C2	1.3360		2.5465	1.5045	3.5377	2.5166	2.0778	1.0871	2.7124	2.1497	3.2706	2.1239	4.4756	3.4727	3.9181	3.4663	2.7897	2.7617
C3	1.5045	2.5465		3.1594	1.5322	4.1256	2.1972	3.4989	1.0908	2.7661	1.0944	3.9741	2.1786	2.1705	2.1756	4.8740	3.8617	4.8026
C4	2.5465	1.5045	3.1594		4.1256	1.5322	3.4989	2.1972	2.7661	1.0908	3.9741	1.0944	4.8740	3.8617	4.8026	2.1786	2.1705	2.1756
C5	2.5166	3.5377	1.5322	4.1256		5.3540	2.9027	4.3953	2.1590	3.6085	2.1555	4.6690	1.0918	1.0916	1.0923	6.0084	5.2572	6.0364
C6	3.5377	2.5166	4.1256	1.5322	5.3540		4.3953	2.9027	3.6085	2.1590	4.6690	2.1555	6.0084	5.2572	6.0364	1.0918	1.0916	1.0923
H7	1.0871	2.0778	2.1972	3.4989	2.9027	4.3953		2.3468	3.0834	3.7826	2.4741	4.1190	3.8791	3.2986	2.7209	5.4002	4.2953	4.5840
H8	2.0778	1.0871	3.4989	2.1972	4.3953	2.9027	2.3468		3.7826	3.0834	4.1190	2.4741	5.4002	4.2953	4.5840	3.8791	3.2986	2.7209
H9	2.1497	2.7124	1.0908	2.7661	2.1590	3.6085	3.0834	3.7826		2.0893	1.7510	3.6337	2.5029	2.5108	3.0706	4.1777	3.3275	4.4682
H10	2.7124	2.1497	2.7661	1.0908	3.6085	2.1590	3.7826	3.0834	2.0893		3.6337	1.7510	4.1777	3.3275	4.4682	2.5029	2.5108	3.0706
H11	2.1239	3.2706	1.0944	3.9741	2.1555	4.6690	2.4741	4.1190	1.7510	3.6337		4.8936	2.4895	3.0654	2.5186	5.4564	4.1684	5.3028
H12	3.2706	2.1239	3.9741	1.0944	4.6690	2.1555	4.1190	2.4741	3.6337	1.7510	4.8936		5.4564	4.1684	5.3028	2.4895	3.0654	2.5186
H13	3.4663	4.4756	2.1786	4.8740	1.0918	6.0084	3.8791	5.4002	2.5029	4.1777	2.4895	5.4564		1.7703	1.7680	6.5605	5.8139	6.7958
H14	2.7897	3.4727	2.1705	3.8617	1.0916	5.2572	3.2986	4.2953	2.5108	3.3275	3.0654	4.1684	1.7703		1.7642	5.8139	5.3758	5.9360
H15	2.7617	3.9181	2.1756	4.8026	1.0923	6.0364	2.7209	4.5840	3.0706	4.4682	2.5186	5.3028	1.7680	1.7642		6.7958	5.9360	6.5856
H16	4.4756	3.4663	4.8740	2.1786	6.0084	1.0918	5.4002	3.8791	4.1777	2.5029	5.4564	2.4895	6.5605	5.8139	6.7958		1.7703	1.7680
H17	3.4727	2.7897	3.8617	2.1705	5.2572	1.0916	4.2953	3.2986	3.3275	2.5108	4.1684	3.0654	5.8139	5.3758	5.9360	1.7703		1.7642
H18	3.9181	2.7617	4.8026	2.1756	6.0364	1.0923	4.5840	2.7209	4.4682	3.0706	5.3028	2.5186	6.7958	5.9360	6.5856	1.7680	1.7642

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.297	C1	C2	H8	117.702
C1	C3	C5	111.934	C1	C3	H9	110.845
C1	C3	H11	108.584	C2	C1	C3	127.297
C2	C1	H7	117.702	C2	C4	C6	111.934
C2	C4	H10	110.845	C2	C4	H12	108.584
C3	C1	H7	114.995	C3	C5	H13	111.141
C3	C5	H14	110.505	C3	C5	H15	110.870
C4	C2	H8	114.995	C4	C6	H16	111.141
C4	C6	H17	110.505	C4	C6	H18	110.870
C5	C3	H9	109.644	C5	C3	H11	109.157
C6	C4	H10	109.644	C6	C4	H12	109.157
H9	C3	H11	106.510	H10	C4	H12	106.510
H13	C5	H14	108.344	H13	C5	H15	108.096
H14	C5	H15	107.767	H16	C6	H17	108.344
H16	C6	H18	108.096	H17	C6	H18	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-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 ((Z)-hex-3-ene)

using model chemistry: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)