CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-234.440152
Energy at 298.15K	-234.452668
HF Energy	-234.440152
Nuclear repulsion energy	226.764942

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3015	0.00
2	A_g	3164	2997	0.00
3	A_g	3137	2971	0.00
4	A_g	3114	2950	0.00
5	A_g	3098	2935	0.00
6	A_g	3092	2929	0.00
7	A_g	1768	1674	0.00
8	A_g	1578	1494	0.00
9	A_g	1573	1490	0.00
10	A_g	1551	1469	0.00
11	A_g	1470	1393	0.00
12	A_g	1383	1310	0.00
13	A_g	1373	1300	0.00
14	A_g	1329	1259	0.00
15	A_g	1216	1152	0.00
16	A_g	1135	1075	0.00
17	A_g	1013	959	0.00
18	A_g	936	887	0.00
19	A_g	883	836	0.00
20	A_g	788	747	0.00
21	A_g	491	465	0.00
22	A_g	335	317	0.00
23	A_g	281	266	0.00
24	A_g	110	104	0.00
25	A_u	3183	3015	47.74
26	A_u	3164	2997	61.53
27	A_u	3140	2974	13.93
28	A_u	3119	2954	15.76
29	A_u	3098	2934	39.99
30	A_u	3091	2928	28.36
31	A_u	1578	1494	13.64
32	A_u	1573	1490	16.97
33	A_u	1550	1468	11.77
34	A_u	1471	1393	10.98
35	A_u	1407	1333	1.87
36	A_u	1373	1300	4.00
37	A_u	1306	1237	0.11
38	A_u	1149	1088	10.24
39	A_u	1124	1065	1.53
40	A_u	1061	1005	8.31
41	A_u	1025	971	39.02
42	A_u	926	877	7.57
43	A_u	834	790	9.66
44	A_u	505	478	2.08
45	A_u	346	327	0.62
46	A_u	239	226	0.24
47	A_u	131	124	0.92
48	A_u	69	65	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37228.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35263.1 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 M06-2X/3-21G*

A	B	C
0.42358	0.04253	0.04126

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	0.033	-0.665
C2	0.004	-0.033	0.665
C3	1.232	0.043	-1.533
C4	-1.232	-0.043	1.533
C5	1.291	-1.228	-2.415
C6	-1.291	1.228	2.415
H7	-0.956	0.049	-1.196
H8	0.956	-0.049	1.196
H9	1.226	0.930	-2.179
H10	2.125	0.097	-0.901
H11	-1.226	-0.930	2.179
H12	-2.125	-0.097	0.901
H13	2.177	-1.220	-3.058
H14	1.322	-2.119	-1.782
H15	0.402	-1.290	-3.052
H16	-2.177	1.220	3.058
H17	-1.322	2.119	1.782
H18	-0.402	1.290	3.052

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3307	1.5111	2.5187	2.5166	3.5454	1.0905	2.0954	2.1476	2.1438	3.2413	2.6397	3.4718	2.7634	2.7595	4.4703	3.4744	3.9435
C2	1.3307		2.5187	1.5111	3.5454	2.5166	2.0954	1.0905	3.2413	2.6397	2.1476	2.1438	4.4703	3.4744	3.9435	3.4718	2.7634	2.7595
C3	1.5111	2.5187		3.9349	1.5479	4.8336	2.2142	2.7447	1.0973	1.0958	4.5575	4.1497	2.1932	2.1777	2.1841	5.8381	4.6714	5.0251
C4	2.5187	1.5111	3.9349		4.8336	1.5479	2.7447	2.2142	4.5575	4.1497	1.0973	1.0958	5.8381	4.6714	5.0251	2.1932	2.1777	2.1841
C5	2.5166	3.5454	1.5479	4.8336		6.0030	2.8581	3.8136	2.1715	2.1781	5.2474	4.8941	1.0942	1.0938	1.0951	6.9263	5.9703	6.2529
C6	3.5454	2.5166	4.8336	1.5479	6.0030		3.8136	2.8581	5.2474	4.8941	2.1715	2.1781	6.9263	5.9703	6.2529	1.0942	1.0938	1.0951
H7	1.0905	2.0954	2.2142	2.7447	2.8581	3.8136		3.0642	2.5504	3.0962	3.5246	2.4056	3.8592	3.1988	2.6614	4.5775	3.6448	4.4600
H8	2.0954	1.0905	2.7447	2.2142	3.8136	2.8581	3.0642		3.5246	2.4056	2.5504	3.0962	4.5775	3.6448	4.4600	3.8592	3.1988	2.6614
H9	2.1476	3.2413	1.0973	4.5575	2.1715	5.2474	2.5504	3.5246		1.7707	5.3353	4.6665	2.5092	3.0760	2.5232	6.2521	4.8573	5.4906
H10	2.1438	2.6397	1.0958	4.1497	2.1781	4.8941	3.0962	2.4056	1.7707		4.6665	4.6214	2.5271	2.5164	3.0852	5.9535	4.8134	4.8416
H11	3.2413	2.1476	4.5575	1.0973	5.2474	2.1715	3.5246	2.5504	5.3353	4.6665		1.7707	6.2521	4.8573	5.4906	2.5092	3.0760	2.5232
H12	2.6397	2.1438	4.1497	1.0958	4.8941	2.1781	2.4056	3.0962	4.6665	4.6214	1.7707		5.9535	4.8134	4.8416	2.5271	2.5164	3.0852
H13	3.4718	4.4703	2.1932	5.8381	1.0942	6.9263	3.8592	4.5775	2.5092	2.5271	6.2521	5.9535		1.7800	1.7761	7.8933	6.8415	7.0907
H14	2.7634	3.4744	2.1777	4.6714	1.0938	5.9703	3.1988	3.6448	3.0760	2.5164	4.8573	4.8134	1.7800		1.7738	6.8415	6.1356	6.1609
H15	2.7595	3.9435	2.1841	5.0251	1.0951	6.2529	2.6614	4.4600	2.5232	3.0852	5.4906	4.8416	1.7761	1.7738		7.0907	6.1609	6.6754
H16	4.4703	3.4718	5.8381	2.1932	6.9263	1.0942	4.5775	3.8592	6.2521	5.9535	2.5092	2.5271	7.8933	6.8415	7.0907		1.7800	1.7761
H17	3.4744	2.7634	4.6714	2.1777	5.9703	1.0938	3.6448	3.1988	4.8573	4.8134	3.0760	2.5164	6.8415	6.1356	6.1609	1.7800		1.7738
H18	3.9435	2.7595	5.0251	2.1841	6.2529	1.0951	4.4600	2.6614	5.4906	4.8416	2.5232	3.0852	7.0907	6.1609	6.6754	1.7761	1.7738

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	124.706	C1	C2	H8	119.544
C1	C3	C5	110.705	C1	C3	H9	109.829
C1	C3	H10	109.618	C2	C1	C3	124.706
C2	C1	H7	119.544	C2	C4	C6	110.705
C2	C4	H11	109.829	C2	C4	H12	109.618
C3	C1	H7	115.720	C3	C5	H13	111.054
C3	C5	H14	109.858	C3	C5	H15	110.278
C4	C2	H8	115.720	C4	C6	H16	111.054
C4	C6	H17	109.858	C4	C6	H18	110.278
C5	C3	H9	109.172	C5	C3	H10	109.770
C6	C4	H11	109.172	C6	C4	H12	109.770
H9	C3	H10	107.690	H11	C4	H12	107.690
H13	C5	H14	108.889	H13	C5	H15	108.435
H14	C5	H15	108.260	H16	C6	H17	108.889
H16	C6	H18	108.435	H17	C6	H18	108.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	C	-0.170
3	C	-0.458
4	C	-0.458
5	C	-0.561
6	C	-0.561
7	H	0.187
8	H	0.187
9	H	0.209
10	H	0.202
11	H	0.209
12	H	0.202
13	H	0.195
14	H	0.203
15	H	0.193
16	H	0.195
17	H	0.203
18	H	0.193

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	-38.722	-0.096	-0.015
y	-0.096	-41.706	-0.385
z	-0.015	-0.385	-38.343

Traceless
	x	y	z
x	1.303	-0.096	-0.015
y	-0.096	-3.173	-0.385
z	-0.015	-0.385	1.871

Polar
3z²-r²	3.741
x²-y²	2.984
xy	-0.096
xz	-0.015
yz	-0.385

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

	x	y	z
x	8.577	-0.299	-1.455
y	-0.299	6.902	0.623
z	-1.455	0.623	11.578

<r²> (average value of r²) Å²

<r²>	286.458
(<r²>)^1/2	16.925

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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