CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-234.638179
Energy at 298.15K	-234.650549
HF Energy	-234.081238
Nuclear repulsion energy	228.914492

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3000	77.80
2	A	3147	2990	0.19
3	A	3141	2984	62.70
4	A	3107	2952	5.86
5	A	3056	2904	1.16
6	A	3048	2896	6.61
7	A	1705	1620	0.21
8	A	1579	1500	9.53
9	A	1572	1493	2.81
10	A	1567	1489	0.05
11	A	1480	1406	0.02
12	A	1405	1335	0.06
13	A	1348	1281	0.17
14	A	1328	1262	0.33
15	A	1130	1073	0.80
16	A	1118	1062	1.42
17	A	1035	983	0.14
18	A	999	949	0.92
19	A	856	814	1.49
20	A	802	762	0.53
21	A	523	497	0.42
22	A	317	301	0.00
23	A	212	201	0.01
24	A	198	188	0.03
25	A	37	36	0.01
26	B	3147	2990	86.66
27	B	3141	2984	0.43
28	B	3128	2972	10.47
29	B	3093	2939	12.28
30	B	3056	2903	62.74
31	B	3045	2893	49.29
32	B	1575	1496	3.22
33	B	1572	1493	7.24
34	B	1554	1476	1.70
35	B	1489	1415	5.60
36	B	1469	1396	1.91
37	B	1395	1325	6.30
38	B	1334	1268	0.20
39	B	1221	1160	0.38
40	B	1140	1083	7.18
41	B	1061	1008	2.18
42	B	935	889	4.95
43	B	841	799	5.32
44	B	773	734	34.06
45	B	572	544	5.09
46	B	370	352	0.93
47	B	241	229	0.03
48	B	35	33	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37025.7 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 35178.1 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 MP2=FULL/6-31G

A	B	C
0.26913	0.05037	0.04795

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.679	0.885
C2	-0.008	-0.679	0.885
C3	-0.008	1.608	-0.317
C4	0.008	-1.608	-0.317
C5	-1.325	2.422	-0.412
C6	1.325	-2.422	-0.412
H7	0.003	1.189	1.854
H8	-0.003	-1.189	1.854
H9	0.137	1.038	-1.247
H10	-0.137	-1.038	-1.247
H11	0.844	2.305	-0.243
H12	-0.844	-2.305	-0.243
H13	-1.301	3.114	-1.266
H14	-2.182	1.746	-0.536
H15	-1.486	3.011	0.503
H16	1.301	-3.114	-1.266
H17	2.182	-1.746	-0.536
H18	1.486	-3.011	0.503

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3579	1.5191	2.5832	2.5491	3.6105	1.0954	2.1046	2.1657	2.7411	2.1485	3.3017	3.5025	2.8205	2.7954	4.5480	3.5541	3.9931
C2	1.3579		2.5832	1.5191	3.6105	2.5491	2.1046	1.0954	2.7411	2.1657	3.3017	2.1485	4.5480	3.5541	3.9931	3.5025	2.8205	2.7954
C3	1.5191	2.5832		3.2153	1.5519	4.2455	2.2112	3.5407	1.0998	2.8074	1.1029	4.0017	2.2003	2.1903	2.1969	4.9904	4.0116	4.9225
C4	2.5832	1.5191	3.2153		4.2455	1.5519	3.5407	2.2112	2.8074	1.0998	4.0017	1.1029	4.9904	4.0116	4.9225	2.2003	2.1903	2.1969
C5	2.5491	3.6105	1.5519	4.2455		5.5219	2.9018	4.4641	2.1795	3.7525	2.1784	4.7547	1.0991	1.0987	1.0995	6.1863	5.4493	6.1851
C6	3.6105	2.5491	4.2455	1.5519	5.5219		4.4641	2.9018	3.7525	2.1795	4.7547	2.1784	6.1863	5.4493	6.1851	1.0991	1.0987	1.0995
H7	1.0954	2.1046	2.2112	3.5407	2.9018	4.4641		2.3785	3.1075	3.8206	2.5201	4.1623	3.8910	3.2863	2.7132	5.4715	4.3684	4.6547
H8	2.1046	1.0954	3.5407	2.2112	4.4641	2.9018	2.3785		3.8206	3.1075	4.1623	2.5201	5.4715	4.3684	4.6547	3.8910	3.2863	2.7132
H9	2.1657	2.7411	1.0998	2.8074	2.1795	3.7525	3.1075	3.8206		2.0945	1.7638	3.6258	2.5251	2.5273	3.0960	4.3119	3.5272	4.6122
H10	2.7411	2.1657	2.8074	1.0998	3.7525	2.1795	3.8206	3.1075	2.0945		3.6258	1.7638	4.3119	3.5272	4.6122	2.5251	2.5273	3.0960
H11	2.1485	3.3017	1.1029	4.0017	2.1784	4.7547	2.5201	4.1623	1.7638	3.6258		4.9091	2.5098	3.0911	2.5459	5.5334	4.2769	5.4060
H12	3.3017	2.1485	4.0017	1.1029	4.7547	2.1784	4.1623	2.5201	3.6258	1.7638	4.9091		5.5334	4.2769	5.4060	2.5098	3.0911	2.5459
H13	3.5025	4.5480	2.2003	4.9904	1.0991	6.1863	3.8910	5.4715	2.5251	4.3119	2.5098	5.5334		1.7833	1.7814	6.7490	6.0237	6.9572
H14	2.8205	3.5541	2.1903	4.0116	1.0987	5.4493	3.2863	4.3684	2.5273	3.5272	3.0911	4.2769	1.7833		1.7782	6.0237	5.5902	6.0964
H15	2.7954	3.9931	2.1969	4.9225	1.0995	6.1851	2.7132	4.6547	3.0960	4.6122	2.5459	5.4060	1.7814	1.7782		6.9572	6.0964	6.7149
H16	4.5480	3.5025	4.9904	2.2003	6.1863	1.0991	5.4715	3.8910	4.3119	2.5251	5.5334	2.5098	6.7490	6.0237	6.9572		1.7833	1.7814
H17	3.5541	2.8205	4.0116	2.1903	5.4493	1.0987	4.3684	3.2863	3.5272	2.5273	4.2769	3.0911	6.0237	5.5902	6.0964	1.7833		1.7782
H18	3.9931	2.7954	4.9225	2.1969	6.1851	1.0995	4.6547	2.7132	4.6122	3.0960	5.4060	2.5459	6.9572	6.0964	6.7149	1.7814	1.7782

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	127.678	C1	C2	H8	117.762
C1	C3	C5	112.207	C1	C3	H9	110.551
C1	C3	H11	109.019	C2	C1	C3	127.678
C2	C1	H7	117.762	C2	C4	C6	112.207
C2	C4	H10	110.551	C2	C4	H12	109.019
C3	C1	H7	114.537	C3	C5	H13	111.047
C3	C5	H14	110.272	C3	C5	H15	110.743
C4	C2	H8	114.537	C4	C6	H16	111.047
C4	C6	H17	110.272	C4	C6	H18	110.743
C5	C3	H9	109.369	C5	C3	H11	109.112
C6	C4	H10	109.369	C6	C4	H12	109.112
H9	C3	H11	106.404	H10	C4	H12	106.404
H13	C5	H14	108.464	H13	C5	H15	108.236
H14	C5	H15	107.982	H16	C6	H17	108.464
H16	C6	H18	108.236	H17	C6	H18	107.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G

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: MP2=FULL/6-31G

States and conformations

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