CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-234.273266
Energy at 298.15K	-234.285677
HF Energy	-234.273266
Nuclear repulsion energy	231.134309

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3046	49.05
2	A	3153	3026	1.51
3	A	3145	3018	44.50
4	A	3125	3000	0.86
5	A	3066	2942	0.79
6	A	3063	2940	4.07
7	A	1749	1679	0.32
8	A	1567	1504	15.68
9	A	1561	1498	5.44
10	A	1549	1486	2.05
11	A	1453	1395	0.04
12	A	1376	1321	0.00
13	A	1343	1289	0.37
14	A	1314	1261	0.16
15	A	1121	1076	2.04
16	A	1108	1064	3.96
17	A	1041	999	0.86
18	A	1016	975	0.65
19	A	861	827	3.08
20	A	801	769	0.93
21	A	535	513	0.77
22	A	320	308	0.00
23	A	212	203	0.02
24	A	195	187	0.08
25	A	52	50	0.00
26	B	3154	3027	54.71
27	B	3147	3020	4.84
28	B	3140	3013	2.30
29	B	3116	2991	3.06
30	B	3065	2942	52.48
31	B	3061	2938	32.38
32	B	1566	1503	3.92
33	B	1560	1498	13.00
34	B	1532	1471	4.86
35	B	1473	1414	11.71
36	B	1447	1389	6.52
37	B	1360	1306	1.94
38	B	1329	1276	1.42
39	B	1204	1155	0.52
40	B	1126	1081	8.86
41	B	1038	996	3.94
42	B	933	896	8.69
43	B	838	804	10.22
44	B	773	741	43.94
45	B	576	553	8.18
46	B	375	360	1.86
47	B	240	231	0.06
48	B	43	41	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36996.4 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 35509.2 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 PBE1PBE/3-21G*

A	B	C
0.28070	0.05132	0.04898

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.668	0.858
C2	-0.010	-0.668	0.858
C3	-0.010	1.580	-0.339
C4	0.010	-1.580	-0.339
C5	-1.312	2.408	-0.374
C6	1.312	-2.408	-0.374
H7	0.009	1.184	1.819
H8	-0.009	-1.184	1.819
H9	0.088	1.009	-1.268
H10	-0.088	-1.009	-1.268
H11	0.848	2.267	-0.285
H12	-0.848	-2.267	-0.285
H13	-1.312	3.104	-1.222
H14	-2.177	1.743	-0.463
H15	-1.421	2.990	0.549
H16	1.312	-3.104	-1.222
H17	2.177	-1.743	-0.463
H18	1.421	-2.990	0.549

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3352	1.5056	2.5468	2.5090	3.5601	1.0909	2.0862	2.1554	2.7100	2.1372	3.2639	3.4651	2.7726	2.7449	4.4993	3.5011	3.9322
C2	1.3352		2.5468	1.5056	3.5601	2.5090	2.0862	1.0909	2.7100	2.1554	3.2639	2.1372	4.4993	3.5011	3.9322	3.4651	2.7726	2.7449
C3	1.5056	2.5468		3.1607	1.5433	4.2019	2.1942	3.5071	1.0953	2.7524	1.0998	3.9376	2.1898	2.1774	2.1833	4.9463	3.9807	4.8704
C4	2.5468	1.5056	3.1607		4.2019	1.5433	3.5071	2.1942	2.7524	1.0953	3.9376	1.0998	4.9463	3.9807	4.8704	2.1898	2.1774	2.1833
C5	2.5090	3.5601	1.5433	4.2019		5.4847	2.8376	4.4061	2.1718	3.7385	2.1660	4.6988	1.0962	1.0953	1.0967	6.1631	5.4238	6.1203
C6	3.5601	2.5090	4.2019	1.5433	5.4847		4.4061	2.8376	3.7385	2.1718	4.6988	2.1660	6.1631	5.4238	6.1203	1.0962	1.0953	1.0967
H7	1.0909	2.0862	2.1942	3.5071	2.8376	4.4061		2.3684	3.0935	3.7886	2.5110	4.1317	3.8307	3.2095	2.6298	5.4157	4.2991	4.5856
H8	2.0862	1.0909	3.5071	2.1942	4.4061	2.8376	2.3684		3.7886	3.0935	4.1317	2.5110	5.4157	4.2991	4.5856	3.8307	3.2095	2.6298
H9	2.1554	2.7100	1.0953	2.7524	2.1718	3.7385	3.0935	3.7886		2.0262	1.7677	3.5460	2.5198	2.5140	3.0828	4.2914	3.5483	4.5904
H10	2.7100	2.1554	2.7524	1.0953	3.7385	2.1718	3.7886	3.0935	2.0262		3.5460	1.7677	4.2914	3.5483	4.5904	2.5198	2.5140	3.0828
H11	2.1372	3.2639	1.0998	3.9376	2.1660	4.6988	2.5110	4.1317	1.7677	3.5460		4.8402	2.4984	3.0755	2.5234	5.4711	4.2284	5.3530
H12	3.2639	2.1372	3.9376	1.0998	4.6988	2.1660	4.1317	2.5110	3.5460	1.7677	4.8402		5.4711	4.2284	5.3530	2.4984	3.0755	2.5234
H13	3.4651	4.4993	2.1898	4.9463	1.0962	6.1631	3.8307	5.4157	2.5198	4.2914	2.4984	5.4711		1.7818	1.7779	6.7392	6.0203	6.9090
H14	2.7726	3.5011	2.1774	3.9807	1.0953	5.4238	3.2095	4.2991	2.5140	3.5483	3.0755	4.2284	1.7818		1.7751	6.0203	5.5787	6.0311
H15	2.7449	3.9322	2.1833	4.8704	1.0967	6.1203	2.6298	4.5856	3.0828	4.5904	2.5234	5.3530	1.7779	1.7751		6.9090	6.0311	6.6203
H16	4.4993	3.4651	4.9463	2.1898	6.1631	1.0962	5.4157	3.8307	4.2914	2.5198	5.4711	2.4984	6.7392	6.0203	6.9090		1.7818	1.7779
H17	3.5011	2.7726	3.9807	2.1774	5.4238	1.0953	4.2991	3.2095	3.5483	2.5140	4.2284	3.0755	6.0203	5.5787	6.0311	1.7818		1.7751
H18	3.9322	2.7449	4.8704	2.1833	6.1203	1.0967	4.5856	2.6298	4.5904	3.0828	5.3530	2.5234	6.9090	6.0311	6.6203	1.7779	1.7751

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	127.299	C1	C2	H8	118.262
C1	C3	C5	110.750	C1	C3	H9	110.952
C1	C3	H11	109.239	C2	C1	C3	127.299
C2	C1	H7	118.262	C2	C4	C6	110.750
C2	C4	H10	110.952	C2	C4	H12	109.239
C3	C1	H7	114.410	C3	C5	H13	110.988
C3	C5	H14	110.055	C3	C5	H15	110.444
C4	C2	H8	114.410	C4	C6	H16	110.988
C4	C6	H17	110.055	C4	C6	H18	110.444
C5	C3	H9	109.620	C5	C3	H11	108.913
C6	C4	H10	109.620	C6	C4	H12	108.913
H9	C3	H11	107.280	H10	C4	H12	107.280
H13	C5	H14	108.787	H13	C5	H15	108.339
H14	C5	H15	108.153	H16	C6	H17	108.787
H16	C6	H18	108.339	H17	C6	H18	108.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.176
3	C	-0.515
4	C	-0.515
5	C	-0.617
6	C	-0.617
7	H	0.207
8	H	0.207
9	H	0.226
10	H	0.226
11	H	0.229
12	H	0.229
13	H	0.212
14	H	0.222
15	H	0.212
16	H	0.212
17	H	0.222
18	H	0.212

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	-0.176	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.452	0.258	0.000
y	0.258	-37.898	0.000
z	0.000	0.000	-38.604

Traceless
	x	y	z
x	-3.201	0.258	0.000
y	0.258	2.130	0.000
z	0.000	0.000	1.071

Polar
3z²-r²	2.143
x²-y²	-3.554
xy	0.258
xz	0.000
yz	0.000

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

	x	y	z
x	6.985	-0.846	0.000
y	-0.846	12.061	0.000
z	0.000	0.000	8.169

<r²> (average value of r²) Å²

<r²>	252.788
(<r²>)^1/2	15.899

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

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G*

States and conformations

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