CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.389868
Energy at 298.15K	-235.402296
HF Energy	-234.259606
Nuclear repulsion energy	233.807517

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3038	34.93
2	A	3168	3007	1.81
3	A	3164	3004	52.67
4	A	3140	2981	1.31
5	A	3091	2935	2.13
6	A	3089	2933	2.74
7	A	1728	1641	1.16
8	A	1536	1458	9.64
9	A	1524	1447	3.21
10	A	1519	1442	0.02
11	A	1416	1344	0.11
12	A	1357	1288	0.04
13	A	1319	1252	0.06
14	A	1284	1219	0.09
15	A	1106	1050	0.69
16	A	1086	1031	0.35
17	A	1041	989	0.38
18	A	1017	966	0.80
19	A	866	822	1.06
20	A	791	751	0.66
21	A	539	512	0.28
22	A	330	313	0.01
23	A	221	210	0.01
24	A	196	186	0.01
25	A	39	37	0.00
26	B	3168	3008	58.39
27	B	3165	3005	2.96
28	B	3160	3000	0.71
29	B	3129	2971	4.63
30	B	3090	2933	58.89
31	B	3088	2932	29.86
32	B	1530	1453	2.89
33	B	1524	1447	9.70
34	B	1501	1425	1.45
35	B	1453	1379	3.74
36	B	1416	1344	5.37
37	B	1342	1274	5.12
38	B	1306	1240	0.08
39	B	1192	1132	0.11
40	B	1110	1054	6.76
41	B	1071	1016	2.29
42	B	928	881	6.51
43	B	823	781	3.61
44	B	780	741	35.52
45	B	566	537	4.32
46	B	362	343	1.06
47	B	251	239	0.04
48	B	39	37	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36879.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35013.8 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/cc-pVTZ

A	B	C
0.26436	0.05410	0.05140

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.667	0.892
C2	-0.008	-0.667	0.892
C3	-0.008	1.564	-0.298
C4	0.008	-1.564	-0.298
C5	-1.344	2.283	-0.436
C6	1.344	-2.283	-0.436
H7	0.002	1.166	1.851
H8	-0.002	-1.166	1.851
H9	0.204	1.006	-1.204
H10	-0.204	-1.006	-1.204
H11	0.784	2.303	-0.196
H12	-0.784	-2.303	-0.196
H13	-1.337	2.974	-1.274
H14	-2.145	1.566	-0.588
H15	-1.571	2.847	0.464
H16	1.337	-2.974	-1.274
H17	2.145	-1.566	-0.588
H18	1.571	-2.847	0.464

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3347	1.4902	2.5288	2.4909	3.5007	1.0807	2.0689	2.1326	2.6906	2.1123	3.2610	3.4382	2.7630	2.7253	4.4403	3.4271	3.8697
C2	1.3347		2.5288	1.4902	3.5007	2.4909	2.0689	1.0807	2.6906	2.1326	3.2610	2.1123	4.4403	3.4271	3.8697	3.4382	2.7630	2.7253
C3	1.4902	2.5288		3.1278	1.5236	4.0800	2.1854	3.4743	1.0852	2.7319	1.0884	3.9455	2.1693	2.1564	2.1609	4.8324	3.8099	4.7462
C4	2.5288	1.4902	3.1278		4.0800	1.5236	3.4743	2.1854	2.7319	1.0852	3.9455	1.0884	4.8324	3.8099	4.7462	2.1693	2.1564	2.1609
C5	2.4909	3.5007	1.5236	4.0800		5.2987	2.8794	4.3510	2.1489	3.5646	2.1421	4.6265	1.0857	1.0855	1.0861	5.9601	5.1972	5.9685
C6	3.5007	2.4909	4.0800	1.5236	5.2987		4.3510	2.8794	3.5646	2.1489	4.6265	2.1421	5.9601	5.1972	5.9685	1.0857	1.0855	1.0861
H7	1.0807	2.0689	2.1854	3.4743	2.8794	4.3510		2.3322	3.0660	3.7541	2.4684	4.1038	3.8503	3.2737	2.6874	5.3560	4.2435	4.5265
H8	2.0689	1.0807	3.4743	2.1854	4.3510	2.8794	2.3322		3.7541	3.0660	4.1038	2.4684	5.3560	4.2435	4.5265	3.8503	3.2737	2.6874
H9	2.1326	2.6906	1.0852	2.7319	2.1489	3.5646	3.0660	3.7541		2.0527	1.7426	3.5977	2.5004	2.4921	3.0533	4.1383	3.2802	4.4150
H10	2.6906	2.1326	2.7319	1.0852	3.5646	2.1489	3.7541	3.0660	2.0527		3.5977	1.7426	4.1383	3.2802	4.4150	2.5004	2.4921	3.0533
H11	2.1123	3.2610	1.0884	3.9455	2.1421	4.6265	2.4684	4.1038	1.7426	3.5977		4.8660	2.4721	3.0458	2.5059	5.4143	4.1201	5.2510
H12	3.2610	2.1123	3.9455	1.0884	4.6265	2.1421	4.1038	2.4684	3.5977	1.7426	4.8660		5.4143	4.1201	5.2510	2.4721	3.0458	2.5059
H13	3.4382	4.4403	2.1693	4.8324	1.0857	5.9601	3.8503	5.3560	2.5004	4.1383	2.4721	5.4143		1.7622	1.7583	6.5208	5.7620	6.7345
H14	2.7630	3.4271	2.1564	3.8099	1.0855	5.1972	3.2737	4.2435	2.4921	3.2802	3.0458	4.1201	1.7622		1.7537	5.7620	5.3113	5.8641
H15	2.7253	3.8697	2.1609	4.7462	1.0861	5.9685	2.6874	4.5265	3.0533	4.4150	2.5059	5.2510	1.7583	1.7537		6.7345	5.8641	6.5029
H16	4.4403	3.4382	4.8324	2.1693	5.9601	1.0857	5.3560	3.8503	4.1383	2.5004	5.4143	2.4721	6.5208	5.7620	6.7345		1.7622	1.7583
H17	3.4271	2.7630	3.8099	2.1564	5.1972	1.0855	4.2435	3.2737	3.2802	2.4921	4.1201	3.0458	5.7620	5.3113	5.8641	1.7622		1.7537
H18	3.8697	2.7253	4.7462	2.1609	5.9685	1.0861	4.5265	2.6874	4.4150	3.0533	5.2510	2.5059	6.7345	5.8641	6.5029	1.7583	1.7537

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	126.977	C1	C2	H8	117.482
C1	C3	C5	111.476	C1	C3	H9	110.821
C1	C3	H11	109.004	C2	C1	C3	126.977
C2	C1	H7	117.482	C2	C4	C6	111.476
C2	C4	H10	110.821	C2	C4	H12	109.004
C3	C1	H7	115.512	C3	C5	H13	111.375
C3	C5	H14	110.347	C3	C5	H15	110.671
C4	C2	H8	115.512	C4	C6	H16	111.375
C4	C6	H17	110.347	C4	C6	H18	110.671
C5	C3	H9	109.769	C5	C3	H11	109.046
C6	C4	H10	109.769	C6	C4	H12	109.046
H9	C3	H11	106.583	H10	C4	H12	106.583
H13	C5	H14	108.506	H13	C5	H15	108.111
H14	C5	H15	107.714	H16	C6	H17	108.506
H16	C6	H18	108.111	H17	C6	H18	107.714

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/cc-pVTZ

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/cc-pVTZ

States and conformations

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