CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.692459
Energy at 298.15K	-235.704517
HF Energy	-235.692459
Nuclear repulsion energy	224.418337

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3036	3012	0.00
2	A_g	3031	3006	0.00
3	A_g	3027	3003	0.00
4	A_g	2980	2956	0.00
5	A_g	2967	2943	0.00
6	A_g	2929	2905	0.00
7	A_g	1687	1674	0.00
8	A_g	1500	1488	0.00
9	A_g	1491	1479	0.00
10	A_g	1473	1461	0.00
11	A_g	1398	1386	0.00
12	A_g	1323	1312	0.00
13	A_g	1310	1299	0.00
14	A_g	1266	1256	0.00
15	A_g	1163	1153	0.00
16	A_g	1062	1053	0.00
17	A_g	978	970	0.00
18	A_g	887	880	0.00
19	A_g	810	804	0.00
20	A_g	740	734	0.00
21	A_g	457	454	0.00
22	A_g	314	311	0.00
23	A_g	234	232	0.00
24	A_g	126	125	0.00
25	A_u	3039	3014	122.65
26	A_u	3035	3011	79.94
27	A_u	3027	3002	51.47
28	A_u	2978	2954	25.79
29	A_u	2966	2942	78.41
30	A_u	2929	2905	76.92
31	A_u	1500	1488	4.53
32	A_u	1491	1479	8.92
33	A_u	1472	1460	4.27
34	A_u	1398	1386	0.81
35	A_u	1360	1349	4.97
36	A_u	1301	1291	23.23
37	A_u	1247	1237	1.12
38	A_u	1093	1084	2.32
39	A_u	1065	1056	1.83
40	A_u	1017	1009	8.20
41	A_u	983	975	19.14
42	A_u	883	876	6.08
43	A_u	783	777	5.54
44	A_u	471	467	1.72
45	A_u	318	315	0.74
46	A_u	187	185	0.16
47	A_u	118	117	0.52
48	A_u	60	60	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35453.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35166.5 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 BLYP/6-31G*

A	B	C
0.43892	0.04084	0.03974

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.000	-0.674
C2	-0.003	-0.000	0.674
C3	1.240	-0.004	-1.554
C4	-1.240	0.004	1.554
C5	1.322	-1.249	-2.476
C6	-1.322	1.249	2.476
H7	-0.957	-0.010	-1.210
H8	0.957	0.010	1.210
H9	1.242	0.904	-2.187
H10	2.144	0.053	-0.922
H11	-1.242	-0.904	2.187
H12	-2.144	-0.053	0.922
H13	2.215	-1.208	-3.123
H14	1.371	-2.176	-1.883
H15	0.437	-1.319	-3.132
H16	-2.215	1.208	3.123
H17	-1.371	2.176	1.883
H18	-0.437	1.319	3.132

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3475	1.5175	2.5511	2.5588	3.6385	1.1003	2.1117	2.1545	2.1552	3.2487	2.6760	3.5139	2.8408	2.8236	4.5600	3.6280	4.0521
C2	1.3475		2.5511	1.5175	3.6385	2.5588	2.1117	1.1003	3.2487	2.6760	2.1545	2.1552	4.5600	3.6280	4.0521	3.5139	2.8408	2.8236
C3	1.5175	2.5511		3.9757	1.5511	4.9371	2.2233	2.7788	1.1074	1.1042	4.5787	4.1930	2.2048	2.2008	2.2052	5.9393	4.8357	5.1502
C4	2.5511	1.5175	3.9757		4.9371	1.5511	2.7788	2.2233	4.5787	4.1930	1.1074	1.1042	5.9393	4.8357	5.1502	2.2048	2.2008	2.2052
C5	2.5588	3.6385	1.5511	4.9371		6.1445	2.8861	3.9128	2.1735	2.1871	5.3330	4.9992	1.1031	1.1024	1.1035	7.0636	6.1634	6.4144
C6	3.6385	2.5588	4.9371	1.5511	6.1445		3.9128	2.8861	5.3330	4.9992	2.1735	2.1871	7.0636	6.1634	6.4144	1.1031	1.1024	1.1035
H7	1.1003	2.1117	2.2233	2.7788	2.8861	3.9128		3.0861	2.5742	3.1146	3.5247	2.4411	3.8926	3.2502	2.7111	4.6737	3.8109	4.5712
H8	2.1117	1.1003	2.7788	2.2233	3.9128	2.8861	3.0861		3.5247	2.4411	2.5742	3.1146	4.6737	3.8109	4.5712	3.8926	3.2502	2.7111
H9	2.1545	3.2487	1.1074	4.5787	2.1735	5.3330	2.5742	3.5247		1.7711	5.3456	4.6956	2.5065	3.0982	2.5461	6.3434	5.0014	5.5937
H10	2.1552	2.6760	1.1042	4.1930	2.1871	4.9992	3.1146	2.4411	1.7711		4.6956	4.6686	2.5369	2.5473	3.1106	6.0577	4.9733	4.9705
H11	3.2487	2.1545	4.5787	1.1074	5.3330	2.1735	3.5247	2.5742	5.3456	4.6956		1.7711	6.3434	5.0014	5.5937	2.5065	3.0982	2.5461
H12	2.6760	2.1552	4.1930	1.1042	4.9992	2.1871	2.4411	3.1146	4.6956	4.6686	1.7711		6.0577	4.9733	4.9705	2.5369	2.5473	3.1106
H13	3.5139	4.5600	2.2048	5.9393	1.1031	7.0636	3.8926	4.6737	2.5065	2.5369	6.3434	6.0577		1.7852	1.7810	8.0291	7.0265	7.2489
H14	2.8408	3.6280	2.2008	4.8357	1.1024	6.1634	3.2502	3.8109	3.0982	2.5473	5.0014	4.9733	1.7852		1.7798	7.0265	6.3757	6.3751
H15	2.8236	4.0521	2.2052	5.1502	1.1035	6.4144	2.7111	4.5712	2.5461	3.1106	5.5937	4.9705	1.7810	1.7798		7.2489	6.3751	6.8534
H16	4.5600	3.5139	5.9393	2.2048	7.0636	1.1031	4.6737	3.8926	6.3434	6.0577	2.5065	2.5369	8.0291	7.0265	7.2489		1.7852	1.7810
H17	3.6280	2.8408	4.8357	2.2008	6.1634	1.1024	3.8109	3.2502	5.0014	4.9733	3.0982	2.5473	7.0265	6.3757	6.3751	1.7852		1.7798
H18	4.0521	2.8236	5.1502	2.2052	6.4144	1.1035	4.5712	2.7111	5.5937	4.9705	2.5461	3.1106	7.2489	6.3751	6.8534	1.7810	1.7798

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	125.747	C1	C2	H8	118.897
C1	C3	C5	112.989	C1	C3	H9	109.333
C1	C3	H10	109.576	C2	C1	C3	125.747
C2	C1	H7	118.897	C2	C4	C6	112.989
C2	C4	H11	109.333	C2	C4	H12	109.576
C3	C1	H7	115.350	C3	C5	H13	111.218
C3	C5	H14	110.946	C3	C5	H15	111.226
C4	C2	H8	115.350	C4	C6	H16	111.218
C4	C6	H17	110.946	C4	C6	H18	111.226
C5	C3	H9	108.539	C5	C3	H10	109.762
C6	C4	H11	108.539	C6	C4	H12	109.762
H9	C3	H10	106.424	H11	C4	H12	106.424
H13	C5	H14	108.079	H13	C5	H15	107.628
H14	C5	H15	107.581	H16	C6	H17	108.079
H16	C6	H18	107.628	H17	C6	H18	107.581

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.063
2	C	-0.063
3	C	-0.259
4	C	-0.259
5	C	-0.400
6	C	-0.400
7	H	0.088
8	H	0.088
9	H	0.123
10	H	0.120
11	H	0.123
12	H	0.120
13	H	0.127
14	H	0.135
15	H	0.129
16	H	0.127
17	H	0.135
18	H	0.129

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	-38.818	-0.017	-0.059
y	-0.017	-41.157	-0.443
z	-0.059	-0.443	-38.522

Traceless
	x	y	z
x	1.022	-0.017	-0.059
y	-0.017	-2.486	-0.443
z	-0.059	-0.443	1.465

Polar
3z²-r²	2.930
x²-y²	2.339
xy	-0.017
xz	-0.059
yz	-0.443

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

	x	y	z
x	9.677	-0.410	-1.872
y	-0.410	7.768	0.942
z	-1.872	0.942	12.967

<r²> (average value of r²) Å²

<r²>	295.960
(<r²>)^1/2	17.204

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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