CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-234.176573
Energy at 298.15K	-234.188988
HF Energy	-233.990370
Nuclear repulsion energy	230.376499

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 B2PLYP=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3172	57.86
2	A	3152	3152	4.53
3	A	3144	3144	45.00
4	A	3128	3128	2.88
5	A	3074	3074	1.04
6	A	3070	3070	3.40
7	A	1719	1719	0.12
8	A	1592	1592	10.45
9	A	1586	1586	4.03
10	A	1576	1576	0.95
11	A	1476	1476	0.07
12	A	1395	1395	0.02
13	A	1355	1355	0.17
14	A	1330	1330	0.25
15	A	1132	1132	1.08
16	A	1120	1120	2.91
17	A	1036	1036	0.78
18	A	995	995	0.34
19	A	851	851	2.32
20	A	804	804	0.44
21	A	532	532	0.59
22	A	320	320	0.00
23	A	213	213	0.01
24	A	197	197	0.06
25	A	48	48	0.00
26	B	3153	3153	66.43
27	B	3145	3145	5.64
28	B	3139	3139	3.73
29	B	3116	3116	3.87
30	B	3074	3074	52.69
31	B	3068	3068	37.06
32	B	1590	1590	2.68
33	B	1586	1586	9.06
34	B	1561	1561	2.96
35	B	1491	1491	8.15
36	B	1467	1467	2.43
37	B	1381	1381	4.23
38	B	1346	1346	0.69
39	B	1214	1214	0.41
40	B	1137	1137	8.00
41	B	1017	1017	3.22
42	B	928	928	6.31
43	B	842	842	8.39
44	B	772	772	36.08
45	B	577	577	6.49
46	B	377	377	1.42
47	B	242	242	0.04
48	B	41	41	0.09

Unscaled Zero Point Vibrational Energy (zpe) 37139.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37139.2 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 B2PLYP=FULL/3-21G*

A	B	C
0.27619	0.05097	0.04863

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.669	0.868
C2	-0.010	-0.669	0.868
C3	-0.010	1.590	-0.334
C4	0.010	-1.590	-0.334
C5	-1.326	2.410	-0.385
C6	1.326	-2.410	-0.385
H7	0.008	1.184	1.827
H8	-0.008	-1.184	1.827
H9	0.102	1.022	-1.261
H10	-0.102	-1.022	-1.261
H11	0.838	2.283	-0.272
H12	-0.838	-2.283	-0.272
H13	-1.321	3.103	-1.232
H14	-2.182	1.738	-0.486
H15	-1.451	2.989	0.534
H16	1.321	-3.103	-1.232
H17	2.182	-1.738	-0.486
H18	1.451	-2.989	0.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3391	1.5139	2.5592	2.5266	3.5759	1.0886	2.0873	2.1593	2.7207	2.1420	3.2761	3.4785	2.7885	2.7614	4.5119	3.5137	3.9465
C2	1.3391		2.5592	1.5139	3.5759	2.5266	2.0873	1.0886	2.7207	2.1593	3.2761	2.1420	4.5119	3.5137	3.9465	3.4785	2.7885	2.7614
C3	1.5139	2.5592		3.1800	1.5519	4.2174	2.1987	3.5166	1.0927	2.7727	1.0969	3.9610	2.1941	2.1827	2.1885	4.9596	3.9875	4.8843
C4	2.5592	1.5139	3.1800		4.2174	1.5519	3.5166	2.1987	2.7727	1.0927	3.9610	1.0969	4.9596	3.9875	4.8843	2.1941	2.1827	2.1885
C5	2.5266	3.5759	1.5519	4.2174		5.5015	2.8595	4.4216	2.1755	3.7471	2.1713	4.7195	1.0939	1.0929	1.0941	6.1735	5.4333	6.1408
C6	3.5759	2.5266	4.2174	1.5519	5.5015		4.4216	2.8595	3.7471	2.1755	4.7195	2.1713	6.1735	5.4333	6.1408	1.0939	1.0929	1.0941
H7	1.0886	2.0873	2.1987	3.5166	2.8595	4.4216		2.3688	3.0932	3.7962	2.5098	4.1403	3.8476	3.2328	2.6565	5.4276	4.3141	4.6012
H8	2.0873	1.0886	3.5166	2.1987	4.4216	2.8595	2.3688		3.7962	3.0932	4.1403	2.5098	5.4276	4.3141	4.6012	3.8476	3.2328	2.6565
H9	2.1593	2.7207	1.0927	2.7727	2.1755	3.7471	3.0932	3.7962		2.0534	1.7639	3.5752	2.5210	2.5159	3.0830	4.3007	3.5414	4.5966
H10	2.7207	2.1593	2.7727	1.0927	3.7471	2.1755	3.7962	3.0932	2.0534		3.5752	1.7639	4.3007	3.5414	4.5966	2.5210	2.5159	3.0830
H11	2.1420	3.2761	1.0969	3.9610	2.1713	4.7195	2.5098	4.1403	1.7639	3.5752		4.8639	2.5015	3.0767	2.5278	5.4917	4.2445	5.3684
H12	3.2761	2.1420	3.9610	1.0969	4.7195	2.1713	4.1403	2.5098	3.5752	1.7639	4.8639		5.4917	4.2445	5.3684	2.5015	3.0767	2.5278
H13	3.4785	4.5119	2.1941	4.9596	1.0939	6.1735	3.8476	5.4276	2.5210	4.3007	2.5015	5.4917		1.7780	1.7749	6.7441	6.0213	6.9220
H14	2.7885	3.5137	2.1827	3.9875	1.0929	5.4333	3.2328	4.3141	2.5159	3.5414	3.0767	4.2445	1.7780		1.7723	6.0213	5.5788	6.0484
H15	2.7614	3.9465	2.1885	4.8843	1.0941	6.1408	2.6565	4.6012	3.0830	4.5966	2.5278	5.3684	1.7749	1.7723		6.9220	6.0484	6.6455
H16	4.5119	3.4785	4.9596	2.1941	6.1735	1.0939	5.4276	3.8476	4.3007	2.5210	5.4917	2.5015	6.7441	6.0213	6.9220		1.7780	1.7749
H17	3.5137	2.7885	3.9875	2.1827	5.4333	1.0929	4.3141	3.2328	3.5414	2.5159	4.2445	3.0767	6.0213	5.5788	6.0484	1.7780		1.7723
H18	3.9465	2.7614	4.8843	2.1885	6.1408	1.0941	4.6012	2.6565	4.5966	3.0830	5.3684	2.5278	6.9220	6.0484	6.6455	1.7749	1.7723

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	127.431	C1	C2	H8	118.226
C1	C3	C5	110.997	C1	C3	H9	110.828
C1	C3	H11	109.213	C2	C1	C3	127.431
C2	C1	H7	118.226	C2	C4	C6	110.997
C2	C4	H10	110.828	C2	C4	H12	109.213
C3	C1	H7	114.315	C3	C5	H13	110.865
C3	C5	H14	110.021	C3	C5	H15	110.405
C4	C2	H8	114.315	C4	C6	H16	110.865
C4	C6	H17	110.021	C4	C6	H18	110.405
C5	C3	H9	109.470	C5	C3	H11	108.906
C6	C4	H10	109.470	C6	C4	H12	108.906
H9	C3	H11	107.335	H10	C4	H12	107.335
H13	C5	H14	108.792	H13	C5	H15	108.427
H14	C5	H15	108.265	H16	C6	H17	108.792
H16	C6	H18	108.427	H17	C6	H18	108.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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