CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-235.747541
Energy at 298.15K	-235.759716
HF Energy	-235.747541
Nuclear repulsion energy	228.528848

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3032	85.13
2	A	3017	3009	5.73
3	A	3011	3004	92.54
4	A	2988	2981	0.44
5	A	2953	2945	0.70
6	A	2925	2918	4.26
7	A	1659	1654	0.90
8	A	1491	1487	9.94
9	A	1480	1477	4.59
10	A	1470	1466	0.30
11	A	1386	1382	0.20
12	A	1318	1314	0.18
13	A	1280	1277	0.04
14	A	1255	1251	0.21
15	A	1062	1059	0.59
16	A	1053	1050	1.07
17	A	977	975	0.00
18	A	962	960	0.98
19	A	820	818	1.49
20	A	766	764	0.43
21	A	500	499	0.23
22	A	295	294	0.00
23	A	202	201	0.00
24	A	194	193	0.02
25	A	61	61	0.02
26	B	3018	3011	97.70
27	B	3014	3006	20.36
28	B	3007	3000	3.41
29	B	2975	2968	7.80
30	B	2952	2945	91.60
31	B	2924	2917	61.98
32	B	1488	1485	3.84
33	B	1480	1477	9.41
34	B	1460	1456	2.01
35	B	1411	1408	5.56
36	B	1382	1379	2.56
37	B	1301	1298	11.91
38	B	1267	1263	0.36
39	B	1149	1146	0.36
40	B	1070	1067	5.78
41	B	992	990	3.78
42	B	886	884	7.25
43	B	798	796	5.56
44	B	727	725	34.54
45	B	553	552	5.27
46	B	355	354	1.14
47	B	234	233	0.04
48	B	53	53	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35328.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 35240.1 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 BLYP/6-311G*

A	B	C
0.28679	0.04895	0.04671

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.673	0.852
C2	-0.005	-0.673	0.852
C3	-0.005	1.614	-0.333
C4	0.005	-1.614	-0.333
C5	-1.267	2.512	-0.373
C6	1.267	-2.512	-0.373
H7	0.002	1.176	1.828
H8	-0.002	-1.176	1.828
H9	0.082	1.061	-1.280
H10	-0.082	-1.061	-1.280
H11	0.887	2.265	-0.278
H12	-0.887	-2.265	-0.278
H13	-1.223	3.221	-1.214
H14	-2.179	1.908	-0.484
H15	-1.369	3.100	0.552
H16	1.223	-3.221	-1.214
H17	2.179	-1.908	-0.484
H18	1.369	-3.100	0.552

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3457	1.5140	2.5761	2.5501	3.6388	1.0977	2.0902	2.1689	2.7496	2.1428	3.2717	3.5032	2.8426	2.8049	4.5736	3.6297	4.0230
C2	1.3457		2.5761	1.5140	3.6388	2.5501	2.0902	1.0977	2.7496	2.1689	3.2717	2.1428	4.5736	3.6297	4.0230	3.5032	2.8426	2.8049
C3	1.5140	2.5761		3.2283	1.5496	4.3181	2.2056	3.5291	1.1001	2.8386	1.1053	3.9787	2.2007	2.1994	2.2029	5.0658	4.1469	4.9893
C4	2.5761	1.5140	3.2283		4.3181	1.5496	3.5291	2.2056	2.8386	1.1001	3.9787	1.1053	5.0658	4.1469	4.9893	2.2007	2.1994	2.2029
C5	2.5501	3.6388	1.5496	4.3181		5.6273	2.8711	4.4775	2.1788	3.8722	2.1700	4.7934	1.1006	1.0999	1.1010	6.3070	5.6058	6.2690
C6	3.6388	2.5501	4.3181	1.5496	5.6273		4.4775	2.8711	3.8722	2.1788	4.7934	2.1700	6.3070	5.6058	6.2690	1.1006	1.0999	1.1010
H7	1.0977	2.0902	2.2056	3.5291	2.8711	4.4775		2.3511	3.1115	3.8301	2.5312	4.1309	3.8655	3.2618	2.6852	5.4844	4.4267	4.6666
H8	2.0902	1.0977	3.5291	2.2056	4.4775	2.8711	2.3511		3.8301	3.1115	4.1309	2.5312	5.4844	4.4267	4.6666	3.8655	3.2618	2.6852
H9	2.1689	2.7496	1.1001	2.8386	2.1788	3.8722	3.1115	3.8301		2.1277	1.7616	3.6059	2.5245	2.5420	3.1015	4.4318	3.7211	4.7250
H10	2.7496	2.1689	2.8386	1.1001	3.8722	2.1788	3.8301	3.1115	2.1277		3.6059	1.7616	4.4318	3.7211	4.7250	2.5245	2.5420	3.1015
H11	2.1428	3.2717	1.1053	3.9787	2.1700	4.7934	2.5312	4.1309	1.7616	3.6059		4.8650	2.4987	3.0936	2.5447	5.5755	4.3733	5.4501
H12	3.2717	2.1428	3.9787	1.1053	4.7934	2.1700	4.1309	2.5312	3.6059	1.7616	4.8650		5.5755	4.3733	5.4501	2.4987	3.0936	2.5447
H13	3.5032	4.5736	2.2007	5.0658	1.1006	6.3070	3.8655	5.4844	2.5245	4.4318	2.4987	5.5755		1.7807	1.7766	6.8908	6.1980	7.0564
H14	2.8426	3.6297	2.1994	4.1469	1.0999	5.6058	3.2618	4.4267	2.5420	3.7211	3.0936	4.3733	1.7807		1.7750	6.1980	5.7927	6.2242
H15	2.8049	4.0230	2.2029	4.9893	1.1010	6.2690	2.6852	4.6666	3.1015	4.7250	2.5447	5.4501	1.7766	1.7750		7.0564	6.2242	6.7774
H16	4.5736	3.5032	5.0658	2.2007	6.3070	1.1006	5.4844	3.8655	4.4318	2.5245	5.5755	2.4987	6.8908	6.1980	7.0564		1.7807	1.7766
H17	3.6297	2.8426	4.1469	2.1994	5.6058	1.0999	4.4267	3.2618	3.7211	2.5420	4.3733	3.0936	6.1980	5.7927	6.2242	1.7807		1.7750
H18	4.0230	2.8049	4.9893	2.2029	6.2690	1.1010	4.6666	2.6852	4.7250	3.1015	5.4501	2.5447	7.0564	6.2242	6.7774	1.7766	1.7750

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	128.441	C1	C2	H8	117.256
C1	C3	C5	112.683	C1	C3	H9	111.149
C1	C3	H11	108.789	C2	C1	C3	128.441
C2	C1	H7	117.256	C2	C4	C6	112.683
C2	C4	H10	111.149	C2	C4	H12	108.789
C3	C1	H7	114.294	C3	C5	H13	111.142
C3	C5	H14	111.081	C3	C5	H15	111.296
C4	C2	H8	114.294	C4	C6	H16	111.142
C4	C6	H17	111.081	C4	C6	H18	111.296
C5	C3	H9	109.459	C5	C3	H11	108.480
C6	C4	H10	109.459	C6	C4	H12	108.480
H9	C3	H11	106.025	H10	C4	H12	106.025
H13	C5	H14	108.038	H13	C5	H15	107.602
H14	C5	H15	107.510	H16	C6	H17	108.038
H16	C6	H18	107.602	H17	C6	H18	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	C	-0.414
4	C	-0.414
5	C	-0.581
6	C	-0.581
7	H	0.164
8	H	0.164
9	H	0.194
10	H	0.194
11	H	0.198
12	H	0.198
13	H	0.193
14	H	0.200
15	H	0.192
16	H	0.193
17	H	0.200
18	H	0.192

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	-0.217	0.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.643	0.690	0.000
y	0.690	-39.584	0.000
z	0.000	0.000	-39.948

Traceless
	x	y	z
x	-2.877	0.690	0.000
y	0.690	1.712	0.000
z	0.000	0.000	1.165

Polar
3z²-r²	2.330
x²-y²	-3.059
xy	0.690
xz	0.000
yz	0.000

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

	x	y	z
x	8.759	-1.191	0.000
y	-1.191	14.168	0.000
z	0.000	0.000	9.656

<r²> (average value of r²) Å²

<r²>	263.350
(<r²>)^1/2	16.228

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

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

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