CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-235.582246
Energy at 298.15K	-235.594598
HF Energy	-235.298329
Nuclear repulsion energy	230.385828

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3029	56.28
2	A	3154	3004	9.05
3	A	3149	2999	73.44
4	A	3129	2980	0.40
5	A	3070	2924	0.69
6	A	3060	2914	6.73
7	A	1726	1644	2.17
8	A	1532	1459	10.71
9	A	1524	1451	3.64
10	A	1516	1444	0.01
11	A	1434	1366	0.23
12	A	1366	1301	0.32
13	A	1318	1256	0.07
14	A	1291	1229	0.38
15	A	1103	1051	0.55
16	A	1087	1036	0.72
17	A	1030	981	0.28
18	A	1002	955	0.82
19	A	856	815	0.77
20	A	789	752	0.62
21	A	514	490	0.13
22	A	309	295	0.00
23	A	209	199	0.01
24	A	200	191	0.02
25	A	54	52	0.01
26	B	3157	3007	37.26
27	B	3152	3002	50.95
28	B	3146	2996	1.47
29	B	3116	2968	5.34
30	B	3070	2923	78.15
31	B	3058	2913	48.71
32	B	1530	1457	3.61
33	B	1524	1451	9.56
34	B	1507	1435	1.24
35	B	1458	1389	4.02
36	B	1433	1364	4.03
37	B	1347	1283	12.12
38	B	1301	1239	0.06
39	B	1193	1136	0.16
40	B	1110	1057	7.47
41	B	1050	1000	3.03
42	B	922	878	6.76
43	B	821	782	5.29
44	B	758	722	39.83
45	B	568	541	5.01
46	B	362	345	1.17
47	B	242	230	0.06
48	B	48	45	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36736.7 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 34988.1 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 B2PLYP/6-31+G**

A	B	C
0.28963	0.04997	0.04764

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.672	0.850
C2	-0.005	-0.672	0.850
C3	-0.005	1.598	-0.335
C4	0.005	-1.598	-0.335
C5	-1.259	2.483	-0.370
C6	1.259	-2.483	-0.370
H7	0.002	1.170	1.818
H8	-0.002	-1.170	1.818
H9	0.074	1.037	-1.269
H10	-0.074	-1.037	-1.269
H11	0.881	2.243	-0.286
H12	-0.881	-2.243	-0.286
H13	-1.224	3.182	-1.209
H14	-2.160	1.875	-0.469
H15	-1.351	3.067	0.550
H16	1.224	-3.182	-1.209
H17	2.160	-1.875	-0.469
H18	1.351	-3.067	0.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3437	1.5041	2.5605	2.5230	3.6078	1.0889	2.0809	2.1510	2.7229	2.1276	3.2511	3.4714	2.8060	2.7687	4.5365	3.5877	3.9854
C2	1.3437		2.5605	1.5041	3.6078	2.5230	2.0809	1.0889	2.7229	2.1510	3.2511	2.1276	4.5365	3.5877	3.9854	3.4714	2.8060	2.7687
C3	1.5041	2.5605		3.1957	1.5357	4.2724	2.1954	3.5069	1.0920	2.7960	1.0966	3.9399	2.1819	2.1777	2.1806	5.0122	4.0942	4.9380
C4	2.5605	1.5041	3.1957		4.2724	1.5357	3.5069	2.1954	2.7960	1.0920	3.9399	1.0966	5.0122	4.0942	4.9380	2.1819	2.1777	2.1806
C5	2.5230	3.6078	1.5357	4.2724		5.5683	2.8464	4.4400	2.1624	3.8214	2.1548	4.7421	1.0928	1.0924	1.0932	6.2423	5.5400	6.2020
C6	3.6078	2.5230	4.2724	1.5357	5.5683		4.4400	2.8464	3.8214	2.1624	4.7421	2.1548	6.2423	5.5400	6.2020	1.0928	1.0924	1.0932
H7	1.0889	2.0809	2.1954	3.5069	2.8464	4.4400		2.3403	3.0906	3.7953	2.5198	4.1056	3.8361	3.2257	2.6531	5.4405	4.3771	4.6242
H8	2.0809	1.0889	3.5069	2.1954	4.4400	2.8464	2.3403		3.7953	3.0906	4.1056	2.5198	5.4405	4.3771	4.6242	3.8361	3.2257	2.6531
H9	2.1510	2.7229	1.0920	2.7960	2.1624	3.8214	3.0906	3.7953		2.0787	1.7530	3.5544	2.5080	2.5164	3.0756	4.3733	3.6701	4.6670
H10	2.7229	2.1510	2.7960	1.0920	3.8214	2.1624	3.7953	3.0906	2.0787		3.5544	1.7530	4.3733	3.6701	4.6670	2.5080	2.5164	3.0756
H11	2.1276	3.2511	1.0966	3.9399	2.1548	4.7421	2.5198	4.1056	1.7530	3.5544		4.8195	2.4828	3.0690	2.5216	5.5139	4.3156	5.3961
H12	3.2511	2.1276	3.9399	1.0966	4.7421	2.1548	4.1056	2.5198	3.5544	1.7530	4.8195		5.5139	4.3156	5.3961	2.4828	3.0690	2.5216
H13	3.4714	4.5365	2.1819	5.0122	1.0928	6.2423	3.8361	5.4405	2.5080	4.3733	2.4828	5.5139		1.7706	1.7672	6.8189	6.1295	6.9842
H14	2.8060	3.5877	2.1777	4.0942	1.0924	5.5400	3.2257	4.3771	2.5164	3.6701	3.0690	4.3156	1.7706		1.7652	6.1295	5.7206	6.1473
H15	2.7687	3.9854	2.1806	4.9380	1.0932	6.2020	2.6531	4.6242	3.0756	4.6670	2.5216	5.3961	1.7672	1.7652		6.9842	6.1473	6.7032
H16	4.5365	3.4714	5.0122	2.1819	6.2423	1.0928	5.4405	3.8361	4.3733	2.5080	5.5139	2.4828	6.8189	6.1295	6.9842		1.7706	1.7672
H17	3.5877	2.8060	4.0942	2.1777	5.5400	1.0924	4.3771	3.2257	3.6701	2.5164	4.3156	3.0690	6.1295	5.7206	6.1473	1.7706		1.7652
H18	3.9854	2.7687	4.9380	2.1806	6.2020	1.0932	4.6242	2.6531	4.6670	3.0756	5.3961	2.5216	6.9842	6.1473	6.7032	1.7672	1.7652

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	127.999	C1	C2	H8	117.235
C1	C3	C5	112.190	C1	C3	H9	110.904
C1	C3	H11	108.777	C2	C1	C3	127.999
C2	C1	H7	117.235	C2	C4	C6	112.190
C2	C4	H10	110.904	C2	C4	H12	108.777
C3	C1	H7	114.759	C3	C5	H13	111.094
C3	C5	H14	110.784	C3	C5	H15	110.966
C4	C2	H8	114.759	C4	C6	H16	111.094
C4	C6	H17	110.784	C4	C6	H18	110.966
C5	C3	H9	109.597	C5	C3	H11	108.742
C6	C4	H10	109.597	C6	C4	H12	108.742
H9	C3	H11	106.440	H10	C4	H12	106.440
H13	C5	H14	108.244	H13	C5	H15	107.883
H14	C5	H15	107.737	H16	C6	H17	108.244
H16	C6	H18	107.883	H17	C6	H18	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.137
3	C	-0.156
4	C	-0.156
5	C	-0.520
6	C	-0.520
7	H	0.120
8	H	0.120
9	H	0.123
10	H	0.123
11	H	0.143
12	H	0.143
13	H	0.140
14	H	0.146
15	H	0.140
16	H	0.140
17	H	0.146
18	H	0.140

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.309	0.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.713	0.562	0.000
y	0.562	-39.275	0.000
z	0.000	0.000	-40.083

Traceless
	x	y	z
x	-3.034	0.562	0.000
y	0.562	2.123	0.000
z	0.000	0.000	0.911

Polar
3z²-r²	1.822
x²-y²	-3.438
xy	0.562
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.260	-1.066	0.000
y	-1.066	13.778	0.000
z	0.000	0.000	9.605

<r²> (average value of r²) Å²

<r²>	258.697
(<r²>)^1/2	16.084

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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

States and conformations

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