CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.696537
Energy at 298.15K	-235.708600
HF Energy	-235.696537
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	3009	0.00
2	A_g	3061	3001	0.00
3	A_g	3058	2999	0.00
4	A_g	3012	2953	0.00
5	A_g	2988	2930	0.00
6	A_g	2958	2900	0.00
7	A_g	1713	1679	0.00
8	A_g	1508	1479	0.00
9	A_g	1500	1470	0.00
10	A_g	1481	1452	0.00
11	A_g	1405	1378	0.00
12	A_g	1332	1306	0.00
13	A_g	1318	1292	0.00
14	A_g	1276	1251	0.00
15	A_g	1174	1151	0.00
16	A_g	1070	1049	0.00
17	A_g	995	975	0.00
18	A_g	897	880	0.00
19	A_g	813	797	0.00
20	A_g	745	730	0.00
21	A_g	465	456	0.00
22	A_g	319	312	0.00
23	A_g	235	230	0.00
24	A_g	118	115	0.00
25	A_u	3070	3009	117.76
26	A_u	3066	3006	126.24
27	A_u	3059	2999	28.16
28	A_u	3011	2952	23.88
29	A_u	2987	2929	90.38
30	A_u	2957	2899	83.92
31	A_u	1508	1479	5.24
32	A_u	1500	1470	10.28
33	A_u	1480	1451	4.88
34	A_u	1406	1378	1.22
35	A_u	1372	1345	3.73
36	A_u	1309	1283	19.32
37	A_u	1255	1231	1.12
38	A_u	1107	1085	2.05
39	A_u	1075	1054	2.41
40	A_u	1031	1011	8.62
41	A_u	985	966	22.99
42	A_u	898	881	7.28
43	A_u	788	773	5.94
44	A_u	478	469	1.78
45	A_u	320	314	0.80
46	A_u	186	182	0.18
47	A_u	114	112	0.60
48	A_u	47	46	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35759.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35058.4 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 B97D3/6-31G*

A	B	C
0.43659	0.04159	0.04045

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.014	-0.671
C2	-0.002	-0.014	0.671
C3	1.231	0.009	-1.541
C4	-1.231	-0.009	1.541
C5	1.307	-1.237	-2.446
C6	-1.307	1.237	2.446
H7	-0.959	0.015	-1.202
H8	0.959	-0.015	1.202
H9	1.236	0.911	-2.179
H10	2.133	0.067	-0.910
H11	-1.236	-0.911	2.179
H12	-2.133	-0.067	0.910
H13	2.195	-1.203	-3.095
H14	1.355	-2.154	-1.841
H15	0.419	-1.309	-3.093
H16	-2.195	1.203	3.095
H17	-1.355	2.154	1.841
H18	-0.419	1.309	3.093

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3423	1.5059	2.5325	2.5335	3.5952	1.0975	2.1031	2.1453	2.1446	3.2421	2.6574	3.4881	2.8104	2.7906	4.5193	3.5682	4.0023
C2	1.3423		2.5325	1.5059	3.5952	2.5335	2.1031	1.0975	3.2421	2.6574	2.1453	2.1446	4.5193	3.5682	4.0023	3.4881	2.8104	2.7906
C3	1.5059	2.5325		3.9447	1.5417	4.8833	2.2162	2.7560	1.1049	1.1017	4.5577	4.1626	2.1939	2.1869	2.1917	5.8870	4.7673	5.0874
C4	2.5325	1.5059	3.9447		4.8833	1.5417	2.7560	2.2162	4.5577	4.1626	1.1049	1.1017	5.8870	4.7673	5.0874	2.1939	2.1869	2.1917
C5	2.5335	3.5952	1.5417	4.8833		6.0734	2.8723	3.8626	2.1649	2.1770	5.2886	4.9462	1.1003	1.0997	1.1008	6.9945	6.0798	6.3354
C6	3.5952	2.5335	4.8833	1.5417	6.0734		3.8626	2.8723	5.2886	4.9462	2.1649	2.1770	6.9945	6.0798	6.3354	1.1003	1.0997	1.1008
H7	1.0975	2.1031	2.2162	2.7560	2.8723	3.8626		3.0746	2.5643	3.1055	3.5162	2.4172	3.8750	3.2350	2.6882	4.6261	3.7404	4.5172
H8	2.1031	1.0975	2.7560	2.2162	3.8626	2.8723	3.0746		3.5162	2.4172	2.5643	3.1055	4.6261	3.7404	4.5172	3.8750	3.2350	2.6882
H9	2.1453	3.2421	1.1049	4.5577	2.1649	5.2886	2.5643	3.5162		1.7685	5.3316	4.6739	2.4952	3.0853	2.5351	6.2989	4.9420	5.5400
H10	2.1446	2.6574	1.1017	4.1626	2.1770	4.9462	3.1055	2.4172	1.7685		4.6739	4.6391	2.5279	2.5302	3.0970	6.0050	4.9080	4.9066
H11	3.2421	2.1453	4.5577	1.1049	5.2886	2.1649	3.5162	2.5643	5.3316	4.6739		1.7685	6.2989	4.9420	5.5400	2.4952	3.0853	2.5351
H12	2.6574	2.1446	4.1626	1.1017	4.9462	2.1770	2.4172	3.1055	4.6739	4.6391	1.7685		6.0050	4.9080	4.9066	2.5279	2.5302	3.0970
H13	3.4881	4.5193	2.1939	5.8870	1.1003	6.9945	3.8750	4.6261	2.4952	2.5279	6.2989	6.0050		1.7836	1.7792	7.9611	6.9454	7.1714
H14	2.8104	3.5682	2.1869	4.7673	1.0997	6.0798	3.2350	3.7404	3.0853	2.5302	4.9420	4.9080	1.7836		1.7765	6.9454	6.2817	6.2833
H15	2.7906	4.0023	2.1917	5.0874	1.1008	6.3354	2.6882	4.5172	2.5351	3.0970	5.5400	4.9066	1.7792	1.7765		7.1714	6.2833	6.7684
H16	4.5193	3.4881	5.8870	2.1939	6.9945	1.1003	4.6261	3.8750	6.2989	6.0050	2.4952	2.5279	7.9611	6.9454	7.1714		1.7836	1.7792
H17	3.5682	2.8104	4.7673	2.1869	6.0798	1.0997	3.7404	3.2350	4.9420	4.9080	3.0853	2.5302	6.9454	6.2817	6.2833	1.7836		1.7765
H18	4.0023	2.7906	5.0874	2.1917	6.3354	1.1008	4.5172	2.6882	5.5400	4.9066	2.5351	3.0970	7.1714	6.2833	6.7684	1.7792	1.7765

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.435	C1	C2	H8	118.739
C1	C3	C5	112.461	C1	C3	H9	109.551
C1	C3	H10	109.689	C2	C1	C3	125.435
C2	C1	H7	118.739	C2	C4	C6	112.461
C2	C4	H11	109.551	C2	C4	H12	109.689
C3	C1	H7	115.807	C3	C5	H13	111.188
C3	C5	H14	110.666	C3	C5	H15	110.977
C4	C2	H8	115.807	C4	C6	H16	111.188
C4	C6	H17	110.666	C4	C6	H18	110.977
C5	C3	H9	108.648	C5	C3	H10	109.771
C6	C4	H11	108.648	C6	C4	H12	109.771
H9	C3	H10	106.540	H11	C4	H12	106.540
H13	C5	H14	108.342	H13	C5	H15	107.867
H14	C5	H15	107.668	H16	C6	H17	108.342
H16	C6	H18	107.867	H17	C6	H18	107.668

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.307
4	C	-0.307
5	C	-0.452
6	C	-0.452
7	H	0.116
8	H	0.116
9	H	0.145
10	H	0.143
11	H	0.145
12	H	0.143
13	H	0.146
14	H	0.154
15	H	0.147
16	H	0.146
17	H	0.154
18	H	0.147

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.384	-0.024	-0.006
y	-0.024	-40.937	-0.504
z	-0.006	-0.504	-38.146

Traceless
	x	y	z
x	1.157	-0.024	-0.006
y	-0.024	-2.672	-0.504
z	-0.006	-0.504	1.515

Polar
3z²-r²	3.030
x²-y²	2.553
xy	-0.024
xz	-0.006
yz	-0.504

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

	x	y	z
x	9.612	-0.392	-1.830
y	-0.392	7.745	0.873
z	-1.830	0.873	12.871

<r²> (average value of r²) Å²

<r²>	291.228
(<r²>)^1/2	17.065

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

using model chemistry: B97D3/6-31G*

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 ((E)-hex-3-ene)

using model chemistry: B97D3/6-31G*

States and conformations

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