CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-235.950916
Energy at 298.15K	-235.963157
HF Energy	-235.950916
Nuclear repulsion energy	226.842551

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3101	2985	0.00
2	A_g	3094	2978	0.00
3	A_g	3088	2973	0.00
4	A_g	3048	2934	0.00
5	A_g	3027	2914	0.00
6	A_g	3003	2890	0.00
7	A_g	1732	1667	0.00
8	A_g	1506	1450	0.00
9	A_g	1499	1443	0.00
10	A_g	1484	1429	0.00
11	A_g	1412	1360	0.00
12	A_g	1348	1297	0.00
13	A_g	1336	1286	0.00
14	A_g	1288	1240	0.00
15	A_g	1188	1144	0.00
16	A_g	1092	1051	0.00
17	A_g	1008	970	0.00
18	A_g	908	874	0.00
19	A_g	849	817	0.00
20	A_g	757	729	0.00
21	A_g	470	452	0.00
22	A_g	323	311	0.00
23	A_g	234	225	0.00
24	A_g	130	125	0.00
25	A_u	3109	2992	74.03
26	A_u	3094	2978	72.02
27	A_u	3088	2973	64.37
28	A_u	3046	2932	16.83
29	A_u	3027	2914	71.17
30	A_u	3002	2890	57.86
31	A_u	1507	1450	9.67
32	A_u	1499	1443	12.85
33	A_u	1483	1428	6.32
34	A_u	1412	1360	3.07
35	A_u	1385	1333	3.88
36	A_u	1325	1276	11.13
37	A_u	1270	1223	0.35
38	A_u	1117	1075	2.82
39	A_u	1089	1048	3.45
40	A_u	1044	1005	7.12
41	A_u	1003	965	34.16
42	A_u	906	872	7.42
43	A_u	797	768	5.32
44	A_u	487	469	1.68
45	A_u	322	310	0.96
46	A_u	189	182	0.26
47	A_u	122	118	0.79
48	A_u	60	58	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36152.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34800.4 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 B3LYP/Def2TZVPP

A	B	C
0.45045	0.04167	0.04055

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-0.000	-0.665
C2	-0.002	0.000	0.665
C3	1.227	-0.004	-1.534
C4	-1.227	0.004	1.534
C5	1.306	-1.235	-2.447
C6	-1.306	1.235	2.447
H7	-0.949	-0.013	-1.193
H8	0.949	0.013	1.193
H9	1.228	0.896	-2.158
H10	2.119	0.051	-0.906
H11	-1.228	-0.896	2.158
H12	-2.119	-0.051	0.906
H13	2.187	-1.193	-3.089
H14	1.357	-2.152	-1.860
H15	0.428	-1.303	-3.093
H16	-2.187	1.193	3.089
H17	-1.357	2.152	1.860
H18	-0.428	1.303	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		1.3294	1.5021	2.5189	2.5300	3.5945	1.0886	2.0854	2.1294	2.1315	3.2063	2.6402	3.4747	2.8097	2.7876	4.5063	3.5853	3.9999
C2	1.3294		2.5189	1.5021	3.5945	2.5300	2.0854	1.0886	3.2063	2.6402	2.1294	2.1315	4.5063	3.5853	3.9999	3.4747	2.8097	2.7876
C3	1.5021	2.5189		3.9288	1.5347	4.8786	2.2032	2.7412	1.0949	1.0922	4.5221	4.1419	2.1801	2.1768	2.1804	5.8704	4.7796	5.0843
C4	2.5189	1.5021	3.9288		4.8786	1.5347	2.7412	2.2032	4.5221	4.1419	1.0949	1.0922	5.8704	4.7796	5.0843	2.1801	2.1768	2.1804
C5	2.5300	3.5945	1.5347	4.8786		6.0726	2.8554	3.8646	2.1516	2.1653	5.2668	4.9376	1.0912	1.0907	1.0917	6.9817	6.0921	6.3351
C6	3.5945	2.5300	4.8786	1.5347	6.0726		3.8646	2.8554	5.2668	4.9376	2.1516	2.1653	6.9817	6.0921	6.3351	1.0912	1.0907	1.0917
H7	1.0886	2.0854	2.2032	2.7412	2.8554	3.8646		3.0497	2.5487	3.0828	3.4764	2.4035	3.8505	3.2160	2.6775	4.6174	3.7646	4.5131
H8	2.0854	1.0886	2.7412	2.2032	3.8646	2.8554	3.0497		3.4764	2.4035	2.5487	3.0828	4.6174	3.7646	4.5131	3.8505	3.2160	2.6775
H9	2.1294	3.2063	1.0949	4.5221	2.1516	5.2668	2.5487	3.4764		1.7537	5.2784	4.6353	2.4798	3.0654	2.5191	6.2672	4.9395	5.5201
H10	2.1315	2.6402	1.0922	4.1419	2.1653	4.9376	3.0828	2.4035	1.7537		4.6353	4.6109	2.5127	2.5185	3.0775	5.9844	4.9145	4.9036
H11	3.2063	2.1294	4.5221	1.0949	5.2668	2.1516	3.4764	2.5487	5.2784	4.6353		1.7537	6.2672	4.9395	5.5201	2.4798	3.0654	2.5191
H12	2.6402	2.1315	4.1419	1.0922	4.9376	2.1653	2.4035	3.0828	4.6353	4.6109	1.7537		5.9844	4.9145	4.9036	2.5127	2.5185	3.0775
H13	3.4747	4.5063	2.1801	5.8704	1.0912	6.9817	3.8505	4.6174	2.4798	2.5127	6.2672	5.9844		1.7668	1.7629	7.9368	6.9455	7.1607
H14	2.8097	3.5853	2.1768	4.7796	1.0907	6.0921	3.2160	3.7646	3.0654	2.5185	4.9395	4.9145	1.7668		1.7623	6.9455	6.3032	6.2965
H15	2.7876	3.9999	2.1804	5.0843	1.0917	6.3351	2.6775	4.5131	2.5191	3.0775	5.5201	4.9036	1.7629	1.7623		7.1607	6.2965	6.7656
H16	4.5063	3.4747	5.8704	2.1801	6.9817	1.0912	4.6174	3.8505	6.2672	5.9844	2.4798	2.5127	7.9368	6.9455	7.1607		1.7668	1.7629
H17	3.5853	2.8097	4.7796	2.1768	6.0921	1.0907	3.7646	3.2160	4.9395	4.9145	3.0654	2.5185	6.9455	6.3032	6.2965	1.7668		1.7623
H18	3.9999	2.7876	5.0843	2.1804	6.3351	1.0917	4.5131	2.6775	5.5201	4.9036	2.5191	3.0775	7.1607	6.2965	6.7656	1.7629	1.7623

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	125.543	C1	C2	H8	118.855
C1	C3	C5	112.838	C1	C3	H9	109.157
C1	C3	H10	109.479	C2	C1	C3	125.543
C2	C1	H7	118.855	C2	C4	C6	112.838
C2	C4	H11	109.157	C2	C4	H12	109.479
C3	C1	H7	115.597	C3	C5	H13	111.120
C3	C5	H14	110.883	C3	C5	H15	111.113
C4	C2	H8	115.597	C4	C6	H16	111.120
C4	C6	H17	110.883	C4	C6	H18	111.113
C5	C3	H9	108.667	C5	C3	H10	109.889
C6	C4	H11	108.667	C6	C4	H12	109.889
H9	C3	H10	106.613	H11	C4	H12	106.613
H13	C5	H14	108.145	H13	C5	H15	107.729
H14	C5	H15	107.703	H16	C6	H17	108.145
H16	C6	H18	107.729	H17	C6	H18	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.122
2	C	-0.122
3	C	-0.052
4	C	-0.052
5	C	-0.244
6	C	-0.244
7	H	0.073
8	H	0.073
9	H	0.062
10	H	0.048
11	H	0.062
12	H	0.048
13	H	0.079
14	H	0.081
15	H	0.074
16	H	0.079
17	H	0.081
18	H	0.074

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	-39.382	-0.036	-0.020
y	-0.036	-42.225	-0.605
z	-0.020	-0.605	-39.231

Traceless
	x	y	z
x	1.346	-0.036	-0.020
y	-0.036	-2.919	-0.605
z	-0.020	-0.605	1.573

Polar
3z²-r²	3.145
x²-y²	2.843
xy	-0.036
xz	-0.020
yz	-0.605

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

	x	y	z
x	10.752	-0.434	-1.897
y	-0.434	9.600	1.177
z	-1.897	1.177	14.148

<r²> (average value of r²) Å²

<r²>	290.948
(<r²>)^1/2	17.057

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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