CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.227683
Energy at 298.15K	-235.240121
HF Energy	-234.205839
Nuclear repulsion energy	233.650524

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3028	39.51
2	A	3215	3021	0.30
3	A	3207	3014	30.78
4	A	3181	2990	2.16
5	A	3118	2931	3.54
6	A	3113	2926	2.44
7	A	1735	1631	0.54
8	A	1552	1459	7.85
9	A	1542	1449	3.47
10	A	1536	1444	0.00
11	A	1433	1347	0.06
12	A	1363	1281	0.12
13	A	1324	1244	0.10
14	A	1289	1211	0.05
15	A	1114	1047	1.30
16	A	1088	1023	0.62
17	A	1046	983	0.37
18	A	1015	954	0.72
19	A	871	819	1.53
20	A	793	745	0.66
21	A	547	514	0.47
22	A	331	311	0.01
23	A	224	211	0.00
24	A	196	184	0.03
25	A	39	36	0.00
26	B	3215	3022	39.01
27	B	3206	3014	5.21
28	B	3196	3004	3.47
29	B	3170	2980	6.90
30	B	3115	2927	40.74
31	B	3113	2926	29.95
32	B	1548	1455	2.77
33	B	1542	1449	7.67
34	B	1515	1424	1.37
35	B	1451	1364	3.77
36	B	1431	1345	3.26
37	B	1347	1266	6.45
38	B	1317	1238	0.32
39	B	1194	1123	0.19
40	B	1118	1051	6.96
41	B	1078	1013	1.84
42	B	935	879	6.07
43	B	828	778	3.45
44	B	778	732	28.68
45	B	563	529	4.70
46	B	363	342	0.94
47	B	253	238	0.02
48	B	46	43	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37206.6 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 34970.5 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(2df,p)

A	B	C
0.25565	0.05482	0.05213

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.668	0.903
C2	-0.011	-0.668	0.903
C3	-0.011	1.567	-0.290
C4	0.011	-1.567	-0.290
C5	-1.379	2.228	-0.451
C6	1.379	-2.228	-0.451
H7	0.003	1.174	1.864
H8	-0.003	-1.174	1.864
H9	0.244	1.021	-1.197
H10	-0.244	-1.021	-1.197
H11	0.750	2.341	-0.170
H12	-0.750	-2.341	-0.170
H13	-1.389	2.926	-1.288
H14	-2.147	1.475	-0.623
H15	-1.651	2.779	0.449
H16	1.389	-2.926	-1.288
H17	2.147	-1.475	-0.623
H18	1.651	-2.779	0.449

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3362	1.4942	2.5338	2.4899	3.4772	1.0860	2.0775	2.1422	2.7070	2.1203	3.2842	3.4434	2.7636	2.7244	4.4286	3.3886	3.8435
C2	1.3362		2.5338	1.4942	3.4772	2.4899	2.0775	1.0860	2.7070	2.1422	3.2842	2.1203	4.4286	3.3886	3.8435	3.4434	2.7636	2.7244
C3	1.4942	2.5338		3.1346	1.5275	4.0452	2.1897	3.4862	1.0892	2.7523	1.0922	3.9797	2.1769	2.1632	2.1683	4.8109	3.7451	4.7112
C4	2.5338	1.4942	3.1346		4.0452	1.5275	3.4862	2.1897	2.7523	1.0892	3.9797	1.0922	4.8109	3.7451	4.7112	2.1769	2.1632	2.1683
C5	2.4899	3.4772	1.5275	4.0452		5.2406	2.8945	4.3389	2.1559	3.5216	2.1500	4.6213	1.0896	1.0889	1.0896	5.9098	5.1163	5.9208
C6	3.4772	2.4899	4.0452	1.5275	5.2406		4.3389	2.8945	3.5216	2.1559	4.6213	2.1500	5.9098	5.1163	5.9208	1.0896	1.0889	1.0896
H7	1.0860	2.0775	2.1897	3.4862	2.8945	4.3389		2.3476	3.0744	3.7746	2.4610	4.1301	3.8650	3.3007	2.7036	5.3537	4.2191	4.5099
H8	2.0775	1.0860	3.4862	2.1897	4.3389	2.8945	2.3476		3.7746	3.0744	4.1301	2.4610	5.3537	4.2191	4.5099	3.8650	3.3007	2.7036
H9	2.1422	2.7070	1.0892	2.7523	2.1559	3.5216	3.0744	3.7746		2.0991	1.7481	3.6535	2.5106	2.5002	3.0642	4.1105	3.1910	4.3733
H10	2.7070	2.1422	2.7523	1.0892	3.5216	2.1559	3.7746	3.0744	2.0991		3.6535	1.7481	4.1105	3.1910	4.3733	2.5106	2.5002	3.0642
H11	2.1203	3.2842	1.0922	3.9797	2.1500	4.6213	2.4610	4.1301	1.7481	3.6535		4.9170	2.4829	3.0568	2.5169	5.4226	4.0898	5.2355
H12	3.2842	2.1203	3.9797	1.0922	4.6213	2.1500	4.1301	2.4610	3.6535	1.7481	4.9170		5.4226	4.0898	5.2355	2.4829	3.0568	2.5169
H13	3.4434	4.4286	2.1769	4.8109	1.0896	5.9098	3.8650	5.3537	2.5106	4.1105	2.4829	5.4226		1.7664	1.7627	6.4777	5.6846	6.6931
H14	2.7636	3.3886	2.1632	3.7451	1.0889	5.1163	3.3007	4.2191	2.5002	3.1910	3.0568	4.0898	1.7664		1.7591	5.6846	5.2098	5.8023
H15	2.7244	3.8435	2.1683	4.7112	1.0896	5.9208	2.7036	4.5099	3.0642	4.3733	2.5169	5.2355	1.7627	1.7591		6.6931	5.8023	6.4639
H16	4.4286	3.4434	4.8109	2.1769	5.9098	1.0896	5.3537	3.8650	4.1105	2.5106	5.4226	2.4829	6.4777	5.6846	6.6931		1.7664	1.7627
H17	3.3886	2.7636	3.7451	2.1632	5.1163	1.0889	4.2191	3.3007	3.1910	2.5002	4.0898	3.0568	5.6846	5.2098	5.8023	1.7664		1.7591
H18	3.8435	2.7244	4.7112	2.1683	5.9208	1.0896	4.5099	2.7036	4.3733	3.0642	5.2355	2.5169	6.6931	5.8023	6.4639	1.7627	1.7591

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	126.976	C1	C2	H8	117.744
C1	C3	C5	110.973	C1	C3	H9	111.068
C1	C3	H11	109.145	C2	C1	C3	126.976
C2	C1	H7	117.744	C2	C4	C6	110.973
C2	C4	H10	111.068	C2	C4	H12	109.145
C3	C1	H7	115.224	C3	C5	H13	111.473
C3	C5	H14	110.421	C3	C5	H15	110.788
C4	C2	H8	115.224	C4	C6	H16	111.473
C4	C6	H17	110.421	C4	C6	H18	110.788
C5	C3	H9	109.821	C5	C3	H11	109.188
C6	C4	H10	109.821	C6	C4	H12	109.188
H9	C3	H11	106.526	H10	C4	H12	106.526
H13	C5	H14	108.355	H13	C5	H15	107.974
H14	C5	H15	107.700	H16	C6	H17	108.355
H16	C6	H18	107.974	H17	C6	H18	107.700

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(2df,p)

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(2df,p)

States and conformations

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