CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-235.719606
Energy at 298.15K	-235.731697
HF Energy	-235.719606
Nuclear repulsion energy	229.917188

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3036	72.67
2	A	3065	3012	3.35
3	A	3059	3006	91.85
4	A	3033	2981	2.66
5	A	2981	2930	1.71
6	A	2968	2917	7.74
7	A	1680	1651	2.77
8	A	1485	1460	9.59
9	A	1474	1449	3.79
10	A	1468	1443	0.01
11	A	1382	1358	0.28
12	A	1316	1293	0.44
13	A	1278	1256	0.13
14	A	1249	1228	0.21
15	A	1064	1045	0.81
16	A	1053	1035	0.66
17	A	990	973	0.18
18	A	969	952	0.85
19	A	831	816	1.09
20	A	767	754	0.61
21	A	508	499	0.21
22	A	304	299	0.00
23	A	202	199	0.01
24	A	191	188	0.02
25	A	36	35	0.01
26	B	3067	3014	75.74
27	B	3063	3010	29.21
28	B	3056	3004	2.27
29	B	3024	2972	6.63
30	B	2980	2929	101.86
31	B	2966	2915	60.42
32	B	1481	1456	3.51
33	B	1474	1449	9.88
34	B	1455	1430	1.11
35	B	1411	1387	4.58
36	B	1380	1356	3.32
37	B	1299	1276	12.49
38	B	1262	1240	0.17
39	B	1153	1133	0.16
40	B	1072	1054	6.68
41	B	1010	993	4.12
42	B	893	877	7.96
43	B	799	785	5.13
44	B	733	720	40.38
45	B	554	544	5.18
46	B	355	349	1.45
47	B	234	230	0.06
48	B	20	20	0.16

Unscaled Zero Point Vibrational Energy (zpe) 35589.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34977.2 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 B97D3/6-31+G**

A	B	C
0.27551	0.05066	0.04825

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.674	0.872
C2	-0.006	-0.674	0.872
C3	-0.006	1.597	-0.319
C4	0.006	-1.597	-0.319
C5	-1.304	2.427	-0.401
C6	1.304	-2.427	-0.401
H7	-0.000	1.180	1.844
H8	0.000	-1.180	1.844
H9	0.130	1.035	-1.253
H10	-0.130	-1.035	-1.253
H11	0.851	2.287	-0.245
H12	-0.851	-2.287	-0.245
H13	-1.273	3.130	-1.246
H14	-2.177	1.772	-0.529
H15	-1.457	3.011	0.519
H16	1.273	-3.130	-1.246
H17	2.177	-1.772	-0.529
H18	1.457	-3.011	0.519

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3479	1.5074	2.5646	2.5325	3.5951	1.0954	2.0928	2.1597	2.7307	2.1364	3.2787	3.4865	2.8165	2.7795	4.5345	3.5574	3.9757
C2	1.3479		2.5646	1.5074	3.5951	2.5325	2.0928	1.0954	2.7307	2.1597	3.2787	2.1364	4.5345	3.5574	3.9757	3.4865	2.8165	2.7795
C3	1.5074	2.5646		3.1938	1.5431	4.2330	2.2034	3.5199	1.0986	2.7951	1.1033	3.9753	2.1939	2.1874	2.1922	4.9837	4.0194	4.9063
C4	2.5646	1.5074	3.1938		4.2330	1.5431	3.5199	2.2034	2.7951	1.0986	3.9753	1.1033	4.9837	4.0194	4.9063	2.1939	2.1874	2.1922
C5	2.5325	3.5951	1.5431	4.2330		5.5111	2.8806	4.4445	2.1731	3.7538	2.1658	4.7385	1.0994	1.0988	1.0997	6.1837	5.4556	6.1678
C6	3.5951	2.5325	4.2330	1.5431	5.5111		4.4445	2.8806	3.7538	2.1731	4.7385	2.1658	6.1837	5.4556	6.1678	1.0994	1.0988	1.0997
H7	1.0954	2.0928	2.2034	3.5199	2.8806	4.4445		2.3592	3.1035	3.8097	2.5130	4.1357	3.8694	3.2737	2.6890	5.4537	4.3680	4.6302
H8	2.0928	1.0954	3.5199	2.2034	4.4445	2.8806	2.3592		3.8097	3.1035	4.1357	2.5130	5.4537	4.3680	4.6302	3.8694	3.2737	2.6890
H9	2.1597	2.7307	1.0986	2.7951	2.1731	3.7538	3.1035	3.8097		2.0855	1.7623	3.6073	2.5214	2.5274	3.0923	4.3186	3.5481	4.6114
H10	2.7307	2.1597	2.7951	1.0986	3.7538	2.1731	3.8097	3.1035	2.0855		3.6073	1.7623	4.3186	3.5481	4.6114	2.5214	2.5274	3.0923
H11	2.1364	3.2787	1.1033	3.9753	2.1658	4.7385	2.5130	4.1357	1.7623	3.6073		4.8804	2.4951	3.0846	2.5368	5.5247	4.2788	5.3863
H12	3.2787	2.1364	3.9753	1.1033	4.7385	2.1658	4.1357	2.5130	3.6073	1.7623	4.8804		5.5247	4.2788	5.3863	2.4951	3.0846	2.5368
H13	3.4865	4.5345	2.1939	4.9837	1.0994	6.1837	3.8694	5.4537	2.5214	4.3186	2.4951	5.5247		1.7823	1.7784	6.7576	6.0364	6.9478
H14	2.8165	3.5574	2.1874	4.0194	1.0988	5.4556	3.2737	4.3680	2.5274	3.5481	3.0846	4.2788	1.7823		1.7749	6.0364	5.6129	6.0967
H15	2.7795	3.9757	2.1922	4.9063	1.0997	6.1678	2.6890	4.6302	3.0923	4.6114	2.5368	5.3863	1.7784	1.7749		6.9478	6.0967	6.6892
H16	4.5345	3.4865	4.9837	2.1939	6.1837	1.0994	5.4537	3.8694	4.3186	2.5214	5.5247	2.4951	6.7576	6.0364	6.9478		1.7823	1.7784
H17	3.5574	2.8165	4.0194	2.1874	5.4556	1.0988	4.3680	3.2737	3.5481	2.5274	4.2788	3.0846	6.0364	5.6129	6.0967	1.7823		1.7749
H18	3.9757	2.7795	4.9063	2.1922	6.1678	1.0997	4.6302	2.6890	4.6114	3.0923	5.3863	2.5368	6.9478	6.0967	6.6892	1.7784	1.7749

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	127.979	C1	C2	H8	117.701
C1	C3	C5	112.212	C1	C3	H9	110.871
C1	C3	H11	108.681	C2	C1	C3	127.979
C2	C1	H7	117.701	C2	C4	C6	112.212
C2	C4	H10	110.871	C2	C4	H12	108.681
C3	C1	H7	114.311	C3	C5	H13	111.140
C3	C5	H14	110.745	C3	C5	H15	111.047
C4	C2	H8	114.311	C4	C6	H16	111.140
C4	C6	H17	110.745	C4	C6	H18	111.047
C5	C3	H9	109.620	C5	C3	H11	108.820
C6	C4	H10	109.620	C6	C4	H12	108.820
H9	C3	H11	106.444	H10	C4	H12	106.444
H13	C5	H14	108.241	H13	C5	H15	107.860
H14	C5	H15	107.671	H16	C6	H17	108.241
H16	C6	H18	107.860	H17	C6	H18	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.138
3	C	-0.137
4	C	-0.137
5	C	-0.590
6	C	-0.590
7	H	0.123
8	H	0.123
9	H	0.132
10	H	0.132
11	H	0.151
12	H	0.151
13	H	0.150
14	H	0.158
15	H	0.152
16	H	0.150
17	H	0.158
18	H	0.152

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	-0.316	0.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.411	0.518	0.000
y	0.518	-38.898	0.000
z	0.000	0.000	-39.796

Traceless
	x	y	z
x	-3.064	0.518	0.000
y	0.518	2.206	0.000
z	0.000	0.000	0.858

Polar
3z²-r²	1.716
x²-y²	-3.513
xy	0.518
xz	0.000
yz	0.000

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

	x	y	z
x	9.748	-1.270	0.000
y	-1.270	14.567	0.000
z	0.000	0.000	10.108

<r²> (average value of r²) Å²

<r²>	256.762
(<r²>)^1/2	16.024

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

using model chemistry: B97D3/6-31+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: B97D3/6-31+G**

States and conformations

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