CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-234.623165
Energy at 298.15K	-234.635365
HF Energy	-234.100172
Nuclear repulsion energy	228.977628

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3038	80.05
2	A	3125	3010	25.28
3	A	3119	3004	68.63
4	A	3097	2983	1.84
5	A	3042	2930	10.40
6	A	3015	2904	3.65
7	A	1666	1604	1.26
8	A	1550	1493	8.50
9	A	1537	1481	0.46
10	A	1535	1478	6.57
11	A	1449	1395	0.05
12	A	1386	1335	0.01
13	A	1318	1269	0.47
14	A	1296	1249	0.10
15	A	1105	1064	3.16
16	A	1099	1059	0.90
17	A	1010	972	0.75
18	A	929	894	0.52
19	A	839	808	1.90
20	A	792	763	0.68
21	A	532	512	0.64
22	A	320	308	0.00
23	A	204	197	0.01
24	A	192	185	0.02
25	A	38	36	0.00
26	B	3125	3009	109.91
27	B	3119	3004	24.22
28	B	3117	3002	1.94
29	B	3088	2974	12.83
30	B	3038	2926	56.24
31	B	3015	2904	82.19
32	B	1539	1483	9.80
33	B	1536	1479	6.66
34	B	1520	1464	3.02
35	B	1455	1401	10.50
36	B	1435	1382	1.26
37	B	1378	1327	2.37
38	B	1314	1265	0.04
39	B	1206	1161	0.03
40	B	1116	1075	9.48
41	B	1046	1007	2.72
42	B	909	875	4.73
43	B	829	799	6.55
44	B	745	718	53.25
45	B	559	539	3.85
46	B	356	343	2.27
47	B	226	217	0.07
48	B	24	23	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36519.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35172.2 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 MP2/LANL2DZ

A	B	C
0.22674	0.05429	0.05108

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.686	0.977
C2	-0.005	-0.686	0.977
C3	-0.005	1.592	-0.261
C4	0.005	-1.592	-0.261
C5	-1.429	2.194	-0.533
C6	1.429	-2.194	-0.533
H7	-0.000	1.204	1.948
H8	0.000	-1.204	1.948
H9	0.334	1.034	-1.152
H10	-0.334	-1.034	-1.152
H11	0.713	2.420	-0.103
H12	-0.713	-2.420	-0.103
H13	-1.412	2.881	-1.400
H14	-2.150	1.383	-0.739
H15	-1.788	2.754	0.350
H16	1.412	-2.881	-1.400
H17	2.150	-1.383	-0.739
H18	1.788	-2.754	0.350

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3729	1.5341	2.5933	2.5711	3.5503	1.1001	2.1248	2.1824	2.7586	2.1615	3.3661	3.5315	2.8419	2.8079	4.5112	3.4390	3.9254
C2	1.3729		2.5933	1.5341	3.5503	2.5711	2.1248	1.1001	2.7586	2.1824	3.3661	2.1615	4.5112	3.4390	3.9254	3.5315	2.8419	2.8079
C3	1.5341	2.5933		3.1846	1.5693	4.0582	2.2430	3.5632	1.1051	2.7931	1.1072	4.0769	2.2214	2.2075	2.2137	4.8284	3.7050	4.7415
C4	2.5933	1.5341	3.1846		4.0582	1.5693	3.5632	2.2430	2.7931	1.1051	4.0769	1.1072	4.8284	3.7050	4.7415	2.2214	2.2075	2.2137
C5	2.5711	3.5503	1.5693	4.0582		5.2370	3.0294	4.4433	2.1997	3.4647	2.1965	4.6887	1.1057	1.1052	1.1055	5.8802	5.0645	5.9678
C6	3.5503	2.5711	4.0582	1.5693	5.2370		4.4433	3.0294	3.4647	2.1997	4.6887	2.1965	5.8802	5.0645	5.9678	1.1057	1.1052	1.1055
H7	1.1001	2.1248	2.2430	3.5632	3.0294	4.4433		2.4070	3.1229	3.8381	2.4892	4.2241	4.0014	3.4458	2.8553	5.4665	4.3051	4.6277
H8	2.1248	1.1001	3.5632	2.2430	4.4433	3.0294	2.4070		3.8381	3.1229	4.2241	2.4892	5.4665	4.3051	4.6277	4.0014	3.4458	2.8553
H9	2.1824	2.7586	1.1051	2.7931	2.1997	3.4647	3.1229	3.8381		2.1740	1.7785	3.7586	2.5535	2.5430	3.1175	4.0681	3.0513	4.3269
H10	2.7586	2.1824	2.7931	1.1051	3.4647	2.1997	3.8381	3.1229	2.1740		3.7586	1.7785	4.0681	3.0513	4.3269	2.5535	2.5430	3.1175
H11	2.1615	3.3661	1.1072	4.0769	2.1965	4.6887	2.4892	4.2241	1.7785	3.7586		5.0451	2.5317	3.1112	2.5637	5.5011	4.1142	5.3037
H12	3.3661	2.1615	4.0769	1.1072	4.6887	2.1965	4.2241	2.4892	3.7586	1.7785	5.0451		5.5011	4.1142	5.3037	2.5317	3.1112	2.5637
H13	3.5315	4.5112	2.2214	4.8284	1.1057	5.8802	4.0014	5.4665	2.5535	4.0681	2.5317	5.5011		1.7961	1.7939	6.4163	5.5950	6.7121
H14	2.8419	3.4390	2.2075	3.7050	1.1052	5.0645	3.4458	4.3051	2.5430	3.0513	3.1112	4.1142	1.7961		1.7883	5.5950	5.1132	5.8146
H15	2.8079	3.9254	2.2137	4.7415	1.1055	5.9678	2.8553	4.6277	3.1175	4.3269	2.5637	5.3037	1.7939	1.7883		6.7121	5.8146	6.5672
H16	4.5112	3.5315	4.8284	2.2214	5.8802	1.1057	5.4665	4.0014	4.0681	2.5535	5.5011	2.5317	6.4163	5.5950	6.7121		1.7961	1.7939
H17	3.4390	2.8419	3.7050	2.2075	5.0645	1.1052	4.3051	3.4458	3.0513	2.5430	4.1142	3.1112	5.5950	5.1132	5.8146	1.7961		1.7883
H18	3.9254	2.8079	4.7415	2.2137	5.9678	1.1055	4.6277	2.8553	4.3269	3.1175	5.3037	2.5637	6.7121	5.8146	6.5672	1.7939	1.7883

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	126.187	C1	C2	H8	118.033
C1	C3	C5	111.881	C1	C3	H9	110.517
C1	C3	H11	108.764	C2	C1	C3	126.187
C2	C1	H7	118.033	C2	C4	C6	111.881
C2	C4	H10	110.517	C2	C4	H12	108.764
C3	C1	H7	115.766	C3	C5	H13	111.101
C3	C5	H14	110.049	C3	C5	H15	110.509
C4	C2	H8	115.766	C4	C6	H16	111.101
C4	C6	H17	110.049	C4	C6	H18	110.509
C5	C3	H9	109.447	C5	C3	H11	109.083
C6	C4	H10	109.447	C6	C4	H12	109.083
H9	C3	H11	107.015	H10	C4	H12	107.015
H13	C5	H14	108.661	H13	C5	H15	108.447
H14	C5	H15	107.991	H16	C6	H17	108.661
H16	C6	H18	108.447	H17	C6	H18	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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