CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.837207
Energy at 298.15K	-235.849461
HF Energy	-235.837207
Nuclear repulsion energy	227.154707

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	2995	0.00
2	A_g	3123	2987	0.00
3	A_g	3118	2982	0.00
4	A_g	3079	2945	0.00
5	A_g	3042	2910	0.00
6	A_g	3033	2901	0.00
7	A_g	1774	1697	0.00
8	A_g	1509	1443	0.00
9	A_g	1496	1431	0.00
10	A_g	1488	1423	0.00
11	A_g	1413	1352	0.00
12	A_g	1353	1294	0.00
13	A_g	1341	1283	0.00
14	A_g	1289	1233	0.00
15	A_g	1191	1139	0.00
16	A_g	1098	1050	0.00
17	A_g	1027	982	0.00
18	A_g	915	875	0.00
19	A_g	851	814	0.00
20	A_g	763	730	0.00
21	A_g	477	457	0.00
22	A_g	327	313	0.00
23	A_g	219	210	0.00
24	A_g	120	115	0.00
25	A_u	3135	2999	78.71
26	A_u	3123	2987	79.24
27	A_u	3117	2982	66.10
28	A_u	3078	2944	16.41
29	A_u	3042	2910	73.55
30	A_u	3033	2901	64.43
31	A_u	1509	1443	13.53
32	A_u	1496	1431	14.07
33	A_u	1487	1422	8.57
34	A_u	1413	1352	7.90
35	A_u	1394	1333	1.59
36	A_u	1327	1269	8.04
37	A_u	1269	1214	0.10
38	A_u	1127	1078	2.73
39	A_u	1096	1049	4.37
40	A_u	1056	1010	6.62
41	A_u	1007	963	37.81
42	A_u	919	879	9.02
43	A_u	800	765	6.12
44	A_u	495	473	1.94
45	A_u	329	314	0.99
46	A_u	178	170	0.24
47	A_u	127	121	0.66
48	A_u	61	58	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36395.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34812.7 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 wB97X-D/6-311G**

A	B	C
0.44281	0.04211	0.04094

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.004	-0.664
C2	0.000	-0.004	0.664
C3	1.226	0.004	-1.531
C4	-1.226	-0.004	1.531
C5	1.300	-1.230	-2.435
C6	-1.300	1.230	2.435
H7	-0.955	-0.008	-1.193
H8	0.955	0.008	1.193
H9	1.224	0.905	-2.156
H10	2.120	0.059	-0.902
H11	-1.224	-0.905	2.156
H12	-2.120	-0.059	0.902
H13	2.185	-1.196	-3.076
H14	1.344	-2.145	-1.839
H15	0.420	-1.295	-3.083
H16	-2.185	1.196	3.076
H17	-1.344	2.145	1.839
H18	-0.420	1.295	3.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3284	1.5015	2.5143	2.5198	3.5779	1.0912	2.0878	2.1298	2.1339	3.2061	2.6363	3.4684	2.7935	2.7771	4.4926	3.5576	3.9853
C2	1.3284		2.5143	1.5015	3.5779	2.5198	2.0878	1.0912	3.2061	2.6363	2.1298	2.1339	4.4926	3.5576	3.9853	3.4684	2.7935	2.7771
C3	1.5015	2.5143		3.9228	1.5320	4.8596	2.2069	2.7370	1.0965	1.0945	4.5194	4.1373	2.1787	2.1743	2.1783	5.8548	4.7481	5.0657
C4	2.5143	1.5015	3.9228		4.8596	1.5320	2.7370	2.2069	4.5194	4.1373	1.0965	1.0945	5.8548	4.7481	5.0657	2.1787	2.1743	2.1783
C5	2.5198	3.5779	1.5320	4.8596		6.0446	2.8496	3.8491	2.1544	2.1649	5.2498	4.9197	1.0931	1.0931	1.0940	6.9574	6.0541	6.3074
C6	3.5779	2.5198	4.8596	1.5320	6.0446		3.8491	2.8496	5.2498	4.9197	2.1544	2.1649	6.9574	6.0541	6.3074	1.0931	1.0931	1.0940
H7	1.0912	2.0878	2.2069	2.7370	2.8496	3.8491		3.0552	2.5511	3.0891	3.4774	2.3971	3.8490	3.2042	2.6679	4.6026	3.7387	4.5013
H8	2.0878	1.0912	2.7370	2.2069	3.8491	2.8496	3.0552		3.4774	2.3971	2.5511	3.0891	4.6026	3.7387	4.5013	3.8490	3.2042	2.6679
H9	2.1298	3.2061	1.0965	4.5194	2.1544	5.2498	2.5511	3.4774		1.7588	5.2788	4.6326	2.4863	3.0686	2.5184	6.2516	4.9086	5.5048
H10	2.1339	2.6363	1.0945	4.1373	2.1649	4.9197	3.0891	2.3971	1.7588		4.6326	4.6089	2.5112	2.5174	3.0787	5.9705	4.8849	4.8841
H11	3.2061	2.1298	4.5194	1.0965	5.2498	2.1544	3.4774	2.5511	5.2788	4.6326		1.7588	6.2516	4.9086	5.5048	2.4863	3.0686	2.5184
H12	2.6363	2.1339	4.1373	1.0945	4.9197	2.1649	2.3971	3.0891	4.6326	4.6089	1.7588		5.9705	4.8849	4.8841	2.5112	2.5174	3.0787
H13	3.4684	4.4926	2.1787	5.8548	1.0931	6.9574	3.8490	4.6026	2.4863	2.5112	6.2516	5.9705		1.7716	1.7676	7.9160	6.9116	7.1357
H14	2.7935	3.5576	2.1743	4.7481	1.0931	6.0541	3.2042	3.7387	3.0686	2.5174	4.9086	4.8849	1.7716		1.7672	6.9116	6.2574	6.2584
H15	2.7771	3.9853	2.1783	5.0657	1.0940	6.3074	2.6679	4.5013	2.5184	3.0787	5.5048	4.8841	1.7676	1.7672		7.1357	6.2584	6.7397
H16	4.4926	3.4684	5.8548	2.1787	6.9574	1.0931	4.6026	3.8490	6.2516	5.9705	2.4863	2.5112	7.9160	6.9116	7.1357		1.7716	1.7676
H17	3.5576	2.7935	4.7481	2.1743	6.0541	1.0931	3.7387	3.2042	4.9086	4.8849	3.0686	2.5174	6.9116	6.2574	6.2584	1.7716		1.7672
H18	3.9853	2.7771	5.0657	2.1783	6.3074	1.0940	4.5013	2.6679	5.5048	4.8841	2.5184	3.0787	7.1357	6.2584	6.7397	1.7676	1.7672

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	125.257	C1	C2	H8	118.957
C1	C3	C5	112.328	C1	C3	H9	109.135
C1	C3	H10	109.571	C2	C1	C3	125.257
C2	C1	H7	118.957	C2	C4	C6	112.328
C2	C4	H11	109.135	C2	C4	H12	109.571
C3	C1	H7	115.778	C3	C5	H13	111.076
C3	C5	H14	110.734	C3	C5	H15	110.995
C4	C2	H8	115.778	C4	C6	H16	111.076
C4	C6	H17	110.734	C4	C6	H18	110.995
C5	C3	H9	108.965	C5	C3	H10	109.898
C6	C4	H11	108.965	C6	C4	H12	109.898
H9	C3	H10	106.783	H11	C4	H12	106.783
H13	C5	H14	108.261	H13	C5	H15	107.841
H14	C5	H15	107.803	H16	C6	H17	108.261
H16	C6	H18	107.841	H17	C6	H18	107.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.241
4	C	-0.241
5	C	-0.323
6	C	-0.323
7	H	0.102
8	H	0.102
9	H	0.127
10	H	0.117
11	H	0.127
12	H	0.117
13	H	0.117
14	H	0.119
15	H	0.113
16	H	0.117
17	H	0.119
18	H	0.113

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	-38.738	-0.046	-0.034
y	-0.046	-41.777	-0.564
z	-0.034	-0.564	-38.529

Traceless
	x	y	z
x	1.415	-0.046	-0.034
y	-0.046	-3.143	-0.564
z	-0.034	-0.564	1.729

Polar
3z²-r²	3.457
x²-y²	3.039
xy	-0.046
xz	-0.034
yz	-0.564

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

	x	y	z
x	9.949	-0.359	-1.638
y	-0.359	8.554	0.937
z	-1.638	0.937	13.217

<r²> (average value of r²) Å²

<r²>	288.283
(<r²>)^1/2	16.979

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

using model chemistry: wB97X-D/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 ((E)-hex-3-ene)

using model chemistry: wB97X-D/6-311G**

States and conformations

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