CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

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

	hartrees
Energy at 0K	-234.437068
Energy at 298.15K	-234.449540
HF Energy	-234.437068
Nuclear repulsion energy	227.483713

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	3238	3104	10.76
2	A	3173	3042	10.09
3	A	3138	3008	4.23
4	A	3137	3007	23.19
5	A	3132	3002	36.90
6	A	3102	2974	20.30
7	A	3084	2957	2.79
8	A	3068	2941	1.67
9	A	3062	2936	22.97
10	A	3052	2926	25.84
11	A	3036	2911	8.07
12	A	3016	2892	8.26
13	A	1749	1677	8.29
14	A	1574	1509	7.87
15	A	1569	1504	10.01
16	A	1555	1491	6.07
17	A	1544	1480	0.59
18	A	1535	1471	3.21
19	A	1509	1447	1.48
20	A	1461	1401	6.80
21	A	1407	1349	0.95
22	A	1381	1324	0.75
23	A	1378	1321	0.56
24	A	1362	1306	0.11
25	A	1343	1288	0.47
26	A	1313	1258	0.27
27	A	1280	1227	0.54
28	A	1224	1174	0.44
29	A	1150	1103	5.78
30	A	1092	1047	10.71
31	A	1070	1025	0.47
32	A	1061	1017	8.43
33	A	1028	985	0.27
34	A	999	958	51.94
35	A	962	922	6.08
36	A	955	916	2.21
37	A	916	878	2.66
38	A	814	780	1.49
39	A	749	718	5.29
40	A	655	628	15.19
41	A	472	452	0.97
42	A	367	352	0.44
43	A	364	349	0.30
44	A	264	253	0.00
45	A	177	170	0.02
46	A	110	106	0.10
47	A	96	92	0.02
48	A	69	66	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36895.7 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 35371.9 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
0.44515	0.04159	0.04074

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.079	-0.177	-0.429
C2	2.033	-0.216	0.391
C3	0.775	0.603	0.223
C4	-0.471	-0.301	0.068
C5	-1.772	0.516	-0.034
C6	-3.007	-0.397	-0.157
H7	3.095	0.479	-1.294
H8	3.955	-0.796	-0.270
H9	2.042	-0.885	1.250
H10	0.632	1.245	1.104
H11	0.867	1.255	-0.654
H12	-0.353	-0.923	-0.828
H13	-0.535	-0.978	0.930
H14	-1.866	1.150	0.858
H15	-1.713	1.183	-0.903
H16	-3.930	0.189	-0.211
H17	-2.937	-1.014	-1.059
H18	-3.073	-1.064	0.709

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3293	2.5181	3.5858	4.9158	6.0957	1.0863	1.0844	2.0967	3.2186	2.6450	3.5343	3.9431	5.2791	5.0038	7.0214	6.1062	6.3181
C2	1.3293		1.5102	2.5252	3.8975	5.0726	2.1097	2.1137	1.0893	2.1463	2.1486	2.7705	2.7322	4.1576	4.2027	6.0064	5.2379	5.1850
C3	2.5181	1.5102		1.5469	2.5613	3.9305	2.7749	3.5089	2.2077	1.0994	1.0969	2.1696	2.1719	2.7709	2.7921	4.7430	4.2473	4.2214
C4	3.5858	2.5252	1.5469		1.5402	2.5484	3.8957	4.4659	2.8372	2.1632	2.1754	1.0973	1.0985	2.1627	2.1655	3.5050	2.8041	2.7865
C5	4.9158	3.8975	2.5613	1.5402		1.5410	5.0278	5.8801	4.2609	2.7574	2.8096	2.1720	2.1662	1.0975	1.0971	2.1898	2.1800	2.1773
C6	6.0957	5.0726	3.9305	2.5484	1.5410		6.2686	6.9745	5.2640	4.1868	4.2407	2.7879	2.7626	2.1734	2.1737	1.0942	1.0953	1.0954
H7	1.0863	2.1097	2.7749	3.8957	5.0278	6.2686		1.8477	3.0734	3.5221	2.4451	3.7512	4.5001	5.4494	4.8754	7.1138	6.2186	6.6659
H8	1.0844	2.1137	3.5089	4.4659	5.8801	6.9745	1.8477		2.4455	4.1347	3.7273	4.3459	4.6514	6.2405	6.0371	7.9464	6.9407	7.1006
H9	2.0967	1.0893	2.2077	2.8372	4.2609	5.2640	3.0734	2.4455		2.5585	3.0965	3.1712	2.5982	4.4233	4.7971	6.2408	5.4899	5.1460
H10	3.2186	2.1463	1.0994	2.1632	2.7574	4.1868	3.5221	4.1347	2.5585		1.7735	3.0668	2.5170	2.5121	3.0873	4.8636	4.7457	4.3833
H11	2.6450	2.1486	1.0969	2.1754	2.8096	4.2407	2.4451	3.7273	3.0965	1.7735		2.5030	3.0765	3.1250	2.5931	4.9337	4.4481	4.7704
H12	3.5343	2.7705	2.1696	1.0973	2.1720	2.7879	3.7512	4.3459	3.1712	3.0668	2.5030		1.7691	3.0710	2.5085	3.7964	2.5961	3.1273
H13	3.9431	2.7322	2.1719	1.0985	2.1662	2.7626	4.5001	4.6514	2.5982	2.5170	3.0765	1.7691		2.5111	3.0692	3.7669	3.1192	2.5487
H14	5.2791	4.1576	2.7709	2.1627	1.0975	2.1734	5.4494	6.2405	4.4233	2.5121	3.1250	3.0710	2.5111		1.7676	2.5148	3.0829	2.5257
H15	5.0038	4.2027	2.7921	2.1655	1.0971	2.1737	4.8754	6.0371	4.7971	3.0873	2.5931	2.5085	3.0692	1.7676		2.5258	2.5198	3.0814
H16	7.0214	6.0064	4.7430	3.5050	2.1898	1.0942	7.1138	7.9464	6.2408	4.8636	4.9337	3.7964	3.7669	2.5148	2.5258		1.7755	1.7751
H17	6.1062	5.2379	4.2473	2.8041	2.1800	1.0953	6.2186	6.9407	5.4899	4.7457	4.4481	2.5961	3.1192	3.0829	2.5198	1.7755		1.7739
H18	6.3181	5.1850	4.2214	2.7865	2.1773	1.0954	6.6659	7.1006	5.1460	4.3833	4.7704	3.1273	2.5487	2.5257	3.0814	1.7751	1.7739

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.820	C1	C2	H9	119.873
C2	C1	H7	121.376	C2	C1	H8	121.929
C2	C3	C4	111.375	C2	C3	H10	109.657
C2	C3	H11	109.982	C3	C2	H9	115.303
C3	C4	C5	112.132	C3	C4	H12	109.090
C3	C4	H13	109.199	C4	C3	H10	108.479
C4	C3	H11	109.560	C4	C5	C6	111.600
C4	C5	H14	108.996	C4	C5	H15	109.237
C5	C4	H12	109.737	C5	C4	H13	109.212
C5	C6	H16	111.269	C5	C6	H17	110.425
C5	C6	H18	110.210	C6	C5	H14	109.778
C6	C5	H15	109.827	H7	C1	H8	116.695
H10	C3	H11	107.701	H12	C4	H13	107.350
H14	C5	H15	107.300	H16	C6	H17	108.375
H16	C6	H18	108.326	H17	C6	H18	108.145

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.393
2	C	-0.181
3	C	-0.439
4	C	-0.369
5	C	-0.406
6	C	-0.569
7	H	0.189
8	H	0.195
9	H	0.197
10	H	0.208
11	H	0.200
12	H	0.202
13	H	0.191
14	H	0.195
15	H	0.196
16	H	0.196
17	H	0.194
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
	-0.329	0.021	0.064	0.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.516	-0.929	-0.641
y	-0.929	-40.622	-1.207
z	-0.641	-1.207	-39.327

Traceless
	x	y	z
x	-0.541	-0.929	-0.641
y	-0.929	-0.700	-1.207
z	-0.641	-1.207	1.242

Polar
3z²-r²	2.484
x²-y²	0.106
xy	-0.929
xz	-0.641
yz	-1.207

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

	x	y	z
x	11.453	-0.507	-1.166
y	-0.507	7.174	-0.577
z	-1.166	-0.577	7.879

<r²> (average value of r²) Å²

<r²>	285.112
(<r²>)^1/2	16.885

All results from a given calculation for C₆H₁₂ (hex-1-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 (hex-1-ene)

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

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)