CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.785628
Energy at 298.15K	-235.797709
HF Energy	-235.785628
Nuclear repulsion energy	226.524428

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	3007	0.00
2	A_g	3047	3004	0.00
3	A_g	3042	3000	0.00
4	A_g	2999	2957	0.00
5	A_g	2976	2934	0.00
6	A_g	2951	2910	0.00
7	A_g	1692	1668	0.00
8	A_g	1477	1456	0.00
9	A_g	1469	1449	0.00
10	A_g	1453	1432	0.00
11	A_g	1379	1360	0.00
12	A_g	1314	1296	0.00
13	A_g	1307	1289	0.00
14	A_g	1261	1243	0.00
15	A_g	1163	1147	0.00
16	A_g	1062	1048	0.00
17	A_g	985	971	0.00
18	A_g	890	877	0.00
19	A_g	819	807	0.00
20	A_g	741	730	0.00
21	A_g	463	457	0.00
22	A_g	318	313	0.00
23	A_g	227	224	0.00
24	A_g	117	116	0.00
25	A_u	3055	3012	114.25
26	A_u	3049	3006	83.57
27	A_u	3042	3000	54.07
28	A_u	2998	2956	18.91
29	A_u	2975	2934	87.10
30	A_u	2950	2909	70.50
31	A_u	1477	1457	7.01
32	A_u	1469	1449	11.36
33	A_u	1452	1431	5.91
34	A_u	1380	1360	1.90
35	A_u	1352	1333	3.21
36	A_u	1295	1276	12.93
37	A_u	1243	1225	0.56
38	A_u	1096	1081	2.19
39	A_u	1064	1049	2.89
40	A_u	1021	1007	7.81
41	A_u	975	961	30.77
42	A_u	889	876	8.10
43	A_u	782	771	5.47
44	A_u	478	472	1.67
45	A_u	314	310	0.97
46	A_u	182	179	0.22
47	A_u	115	113	0.73
48	A_u	46	46	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35448.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34952.5 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/cc-pVTZ

A	B	C
0.44210	0.04179	0.04065

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.009	-0.667
C2	-0.003	-0.009	0.667
C3	1.228	0.005	-1.534
C4	-1.228	-0.005	1.534
C5	1.304	-1.234	-2.442
C6	-1.304	1.234	2.442
H7	-0.954	0.006	-1.195
H8	0.954	-0.006	1.195
H9	1.231	0.905	-2.167
H10	2.124	0.062	-0.905
H11	-1.231	-0.905	2.167
H12	-2.124	-0.062	0.905
H13	2.188	-1.197	-3.088
H14	1.354	-2.150	-1.844
H15	0.420	-1.304	-3.085
H16	-2.188	1.197	3.088
H17	-1.354	2.150	1.844
H18	-0.420	1.304	3.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3351	1.5007	2.5225	2.5276	3.5885	1.0931	2.0918	2.1347	2.1349	3.2233	2.6456	3.4772	2.8053	2.7829	4.5073	3.5676	3.9923
C2	1.3351		2.5225	1.5007	3.5885	2.5276	2.0918	1.0931	3.2233	2.6456	2.1347	2.1349	4.5073	3.5676	3.9923	3.4772	2.8053	2.7829
C3	1.5007	2.5225		3.9303	1.5375	4.8718	2.2084	2.7433	1.0998	1.0966	4.5353	4.1457	2.1866	2.1802	2.1841	5.8700	4.7620	5.0739
C4	2.5225	1.5007	3.9303		4.8718	1.5375	2.7433	2.2084	4.5353	4.1457	1.0998	1.0966	5.8700	4.7620	5.0739	2.1866	2.1802	2.1841
C5	2.5276	3.5885	1.5375	4.8718		6.0621	2.8624	3.8549	2.1574	2.1709	5.2702	4.9323	1.0952	1.0949	1.0958	6.9778	6.0731	6.3218
C6	3.5885	2.5276	4.8718	1.5375	6.0621		3.8549	2.8624	5.2702	4.9323	2.1574	2.1709	6.9778	6.0731	6.3218	1.0952	1.0949	1.0958
H7	1.0931	2.0918	2.2084	2.7433	2.8624	3.8549		3.0591	2.5548	3.0924	3.4939	2.4045	3.8607	3.2238	2.6789	4.6140	3.7406	4.5049
H8	2.0918	1.0931	2.7433	2.2084	3.8549	2.8624	3.0591		3.4939	2.4045	2.5548	3.0924	4.6140	3.7406	4.5049	3.8607	3.2238	2.6789
H9	2.1347	3.2233	1.0998	4.5353	2.1574	5.2702	2.5548	3.4939		1.7608	5.3019	4.6498	2.4867	3.0737	2.5256	6.2759	4.9309	5.5198
H10	2.1349	2.6456	1.0966	4.1457	2.1709	4.9323	3.0924	2.4045	1.7608		4.6498	4.6186	2.5212	2.5228	3.0858	5.9853	4.8997	4.8924
H11	3.2233	2.1347	4.5353	1.0998	5.2702	2.1574	3.4939	2.5548	5.3019	4.6498		1.7608	6.2759	4.9309	5.5198	2.4867	3.0737	2.5256
H12	2.6456	2.1349	4.1457	1.0966	4.9323	2.1709	2.4045	3.0924	4.6498	4.6186	1.7608		5.9853	4.8997	4.8924	2.5212	2.5228	3.0858
H13	3.4772	4.5073	2.1866	5.8700	1.0952	6.9778	3.8607	4.6140	2.4867	2.5212	6.2759	5.9853		1.7752	1.7711	7.9392	6.9332	7.1533
H14	2.8053	3.5676	2.1802	4.7620	1.0949	6.0731	3.2238	3.7406	3.0737	2.5228	4.9309	4.8997	1.7752		1.7687	6.9332	6.2779	6.2745
H15	2.7829	3.9923	2.1841	5.0739	1.0958	6.3218	2.6789	4.5049	2.5256	3.0858	5.5198	4.8924	1.7711	1.7687		7.1533	6.2745	6.7515
H16	4.5073	3.4772	5.8700	2.1866	6.9778	1.0952	4.6140	3.8607	6.2759	5.9853	2.4867	2.5212	7.9392	6.9332	7.1533		1.7752	1.7711
H17	3.5676	2.8053	4.7620	2.1802	6.0731	1.0949	3.7406	3.2238	4.9309	4.8997	3.0737	2.5228	6.9332	6.2779	6.2745	1.7752		1.7687
H18	3.9923	2.7829	5.0739	2.1841	6.3218	1.0958	4.5049	2.6789	5.5198	4.8924	2.5256	3.0858	7.1533	6.2745	6.7515	1.7711	1.7687

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	125.520	C1	C2	H8	118.623
C1	C3	C5	112.591	C1	C3	H9	109.383
C1	C3	H10	109.579	C2	C1	C3	125.520
C2	C1	H7	118.623	C2	C4	C6	112.591
C2	C4	H11	109.383	C2	C4	H12	109.579
C3	C1	H7	115.843	C3	C5	H13	111.197
C3	C5	H14	110.706	C3	C5	H15	110.961
C4	C2	H8	115.843	C4	C6	H16	111.197
C4	C6	H17	110.706	C4	C6	H18	110.961
C5	C3	H9	108.644	C5	C3	H10	109.873
C6	C4	H11	108.644	C6	C4	H12	109.873
H9	C3	H10	106.584	H11	C4	H12	106.584
H13	C5	H14	108.300	H13	C5	H15	107.866
H14	C5	H15	107.675	H16	C6	H17	108.300
H16	C6	H18	107.866	H17	C6	H18	107.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	-0.108
3	C	-0.104
4	C	-0.104
5	C	-0.252
6	C	-0.252
7	H	0.081
8	H	0.081
9	H	0.073
10	H	0.067
11	H	0.073
12	H	0.067
13	H	0.081
14	H	0.083
15	H	0.078
16	H	0.081
17	H	0.083
18	H	0.078

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	-39.151	-0.024	-0.020
y	-0.024	-41.870	-0.641
z	-0.020	-0.641	-38.980

Traceless
	x	y	z
x	1.274	-0.024	-0.020
y	-0.024	-2.804	-0.641
z	-0.020	-0.641	1.530

Polar
3z²-r²	3.061
x²-y²	2.719
xy	-0.024
xz	-0.020
yz	-0.641

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

	x	y	z
x	10.931	-0.476	-2.047
y	-0.476	9.540	1.224
z	-2.047	1.224	14.386

<r²> (average value of r²) Å²

<r²>	290.333
(<r²>)^1/2	17.039

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

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