CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-235.712638
Energy at 298.15K	-235.724947
HF Energy	-235.712638
Nuclear repulsion energy	228.202703

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3089	15.56
2	A	3181	3012	3.97
3	A	3166	2998	21.65
4	A	3156	2989	31.61
5	A	3148	2982	48.12
6	A	3119	2954	46.40
7	A	3102	2938	1.04
8	A	3090	2926	4.57
9	A	3075	2912	35.59
10	A	3067	2905	47.48
11	A	3058	2896	6.28
12	A	3051	2889	8.65
13	A	1767	1674	8.93
14	A	1538	1457	4.50
15	A	1532	1451	6.96
16	A	1525	1444	1.42
17	A	1514	1434	0.49
18	A	1507	1427	1.92
19	A	1473	1395	0.87
20	A	1438	1362	2.63
21	A	1422	1346	0.46
22	A	1369	1296	0.81
23	A	1343	1272	0.78
24	A	1332	1261	0.13
25	A	1322	1252	0.58
26	A	1276	1208	3.18
27	A	1257	1190	0.05
28	A	1210	1146	0.29
29	A	1142	1082	2.37
30	A	1094	1036	0.21
31	A	1066	1009	6.38
32	A	1053	998	3.81
33	A	1039	984	6.29
34	A	961	910	29.47
35	A	952	902	10.90
36	A	927	878	2.44
37	A	920	871	1.37
38	A	794	752	1.00
39	A	733	694	2.89
40	A	652	617	10.12
41	A	459	435	1.06
42	A	362	343	0.08
43	A	355	337	0.49
44	A	240	227	0.00
45	A	174	165	0.03
46	A	118	112	0.07
47	A	80	76	0.02
48	A	72	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36745.3 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34797.8 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/6-31G*

A	B	C
0.45316	0.04172	0.04093

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.076	-0.164	-0.434
C2	2.029	-0.217	0.384
C3	0.770	0.584	0.227
C4	-0.473	-0.301	0.076
C5	-1.766	0.504	-0.022
C6	-3.000	-0.383	-0.169
H7	3.086	0.497	-1.297
H8	3.959	-0.775	-0.273
H9	2.056	-0.896	1.238
H10	0.634	1.230	1.107
H11	0.860	1.248	-0.642
H12	-0.359	-0.931	-0.816
H13	-0.536	-0.987	0.932
H14	-1.867	1.134	0.871
H15	-1.700	1.191	-0.876
H16	-3.917	0.211	-0.232
H17	-2.934	-0.997	-1.073
H18	-3.096	-1.061	0.686

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	2.5126	3.5871	4.9050	6.0850	1.0875	1.0855	2.0905	3.2055	2.6352	3.5398	3.9481	5.2741	4.9842	7.0051	6.1009	6.3363
C2	1.3294		1.5009	2.5218	3.8846	5.0618	2.1105	2.1132	1.0911	2.1356	2.1367	2.7664	2.7337	4.1522	4.1811	5.9928	5.2314	5.2030
C3	2.5126	1.5009		1.5326	2.5494	3.9116	2.7740	3.5021	2.2063	1.0997	1.0973	2.1580	2.1613	2.7694	2.7727	4.7235	4.2321	4.2263
C4	3.5871	2.5218	1.5326		1.5270	2.5404	3.8967	4.4699	2.8460	2.1520	2.1657	1.0979	1.0990	2.1530	2.1542	3.4955	2.8046	2.7989
C5	4.9050	3.8846	2.5494	1.5270		1.5264	5.0167	5.8713	4.2617	2.7505	2.7992	2.1609	2.1561	1.0979	1.0977	2.1804	2.1731	2.1726
C6	6.0850	5.0618	3.9116	2.5404	1.5264		6.2515	6.9701	5.2733	4.1756	4.2170	2.7735	2.7653	2.1599	2.1598	1.0939	1.0951	1.0952
H7	1.0875	2.1105	2.7740	3.8967	5.0167	6.2515		1.8516	3.0705	3.5106	2.4384	3.7601	4.5046	5.4441	4.8547	7.0889	6.2069	6.6767
H8	1.0855	2.1132	3.5021	4.4699	5.8713	6.9701	1.8516		2.4323	4.1195	3.7183	4.3545	4.6583	6.2360	6.0211	7.9367	6.9428	7.1254
H9	2.0905	1.0911	2.2063	2.8460	4.2617	5.2733	3.0705	2.4323		2.5608	3.0920	3.1710	2.6122	4.4324	4.7896	6.2499	5.5009	5.1848
H10	3.2055	2.1356	1.0997	2.1520	2.7505	4.1756	3.5106	4.1195	2.5608		1.7632	3.0582	2.5133	2.5144	3.0638	4.8522	4.7379	4.3981
H11	2.6352	2.1367	1.0973	2.1657	2.7992	4.2170	2.4384	3.7183	3.0920	1.7632		2.5028	3.0697	3.1211	2.5722	4.9055	4.4300	4.7694
H12	3.5398	2.7664	2.1580	1.0979	2.1609	2.7735	3.7601	4.3545	3.1710	3.0582	2.5028		1.7578	3.0632	2.5110	3.7816	2.5889	3.1248
H13	3.9481	2.7337	2.1613	1.0990	2.1561	2.7653	4.5046	4.6583	2.6122	2.5133	3.0697	1.7578		2.5046	3.0611	3.7705	3.1261	2.5730
H14	5.2741	4.1522	2.7694	2.1530	1.0979	2.1599	5.4441	6.2360	4.4324	2.5144	3.1211	3.0632	2.5046		1.7566	2.5040	3.0758	2.5222
H15	4.9842	4.1811	2.7727	2.1542	1.0977	2.1598	4.8547	6.0211	4.7896	3.0638	2.5722	2.5110	3.0611	1.7566		2.5075	2.5195	3.0754
H16	7.0051	5.9928	4.7235	3.4955	2.1804	1.0939	7.0889	7.9367	6.2499	4.8522	4.9055	3.7816	3.7705	2.5040	2.5075		1.7695	1.7694
H17	6.1009	5.2314	4.2321	2.8046	2.1731	1.0951	6.2069	6.9428	5.5009	4.7379	4.4300	2.5889	3.1261	3.0758	2.5195	1.7695		1.7675
H18	6.3363	5.2030	4.2263	2.7989	2.1726	1.0952	6.6767	7.1254	5.1848	4.3981	4.7694	3.1248	2.5730	2.5222	3.0754	1.7694	1.7675

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	125.080	C1	C2	H9	119.130
C2	C1	H7	121.351	C2	C1	H8	121.771
C2	C3	C4	112.468	C2	C3	H10	109.448
C2	C3	H11	109.672	C3	C2	H9	115.786
C3	C4	C5	112.868	C3	C4	H12	109.127
C3	C4	H13	109.316	C4	C3	H10	108.562
C4	C3	H11	109.767	C4	C5	C6	112.608
C4	C5	H14	109.118	C4	C5	H15	109.226
C5	C4	H12	109.735	C5	C4	H13	109.295
C5	C6	H16	111.571	C5	C6	H17	110.911
C5	C6	H18	110.862	C6	C5	H14	109.702
C6	C5	H15	109.708	H7	C1	H8	116.878
H10	C3	H11	106.752	H12	C4	H13	106.286
H14	C5	H15	106.278	H16	C6	H17	107.871
H16	C6	H18	107.858	H17	C6	H18	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.077
3	C	-0.337
4	C	-0.285
5	C	-0.291
6	C	-0.479
7	H	0.153
8	H	0.158
9	H	0.149
10	H	0.159
11	H	0.154
12	H	0.155
13	H	0.145
14	H	0.148
15	H	0.150
16	H	0.160
17	H	0.157
18	H	0.156

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.331	0.046	0.092	0.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.502	-0.881	-0.494
y	-0.881	-40.392	-1.106
z	-0.494	-1.106	-39.061

Traceless
	x	y	z
x	-0.776	-0.881	-0.494
y	-0.881	-0.610	-1.106
z	-0.494	-1.106	1.386

Polar
3z²-r²	2.772
x²-y²	-0.111
xy	-0.881
xz	-0.494
yz	-1.106

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

	x	y	z
x	12.083	-0.478	-1.133
y	-0.478	7.826	-0.577
z	-1.133	-0.577	8.491

<r²> (average value of r²) Å²

<r²>	283.992
(<r²>)^1/2	16.852

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

using model chemistry: M06-2X/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 (hex-1-ene)

using model chemistry: M06-2X/6-31G*

States and conformations

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