CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.732905
Energy at 298.15K	-235.745220
HF Energy	-235.732905
Nuclear repulsion energy	228.092759

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3094	14.87
2	A	3165	3014	3.98
3	A	3153	3002	21.23
4	A	3140	2990	34.73
5	A	3132	2982	52.87
6	A	3104	2955	49.27
7	A	3087	2940	1.53
8	A	3074	2927	3.73
9	A	3057	2911	41.11
10	A	3051	2905	59.26
11	A	3042	2896	8.21
12	A	3037	2891	5.45
13	A	1745	1662	15.59
14	A	1513	1441	8.12
15	A	1507	1435	8.91
16	A	1501	1430	2.57
17	A	1491	1420	0.70
18	A	1485	1414	2.44
19	A	1455	1385	1.15
20	A	1417	1350	4.37
21	A	1404	1337	0.24
22	A	1353	1288	0.44
23	A	1329	1266	0.88
24	A	1319	1256	0.07
25	A	1307	1244	0.50
26	A	1263	1203	1.41
27	A	1244	1184	0.11
28	A	1198	1141	0.31
29	A	1133	1079	2.92
30	A	1088	1036	0.22
31	A	1057	1007	7.02
32	A	1046	996	5.56
33	A	1029	980	8.68
34	A	961	915	45.55
35	A	947	902	6.29
36	A	921	877	2.52
37	A	913	869	1.30
38	A	789	751	1.28
39	A	729	694	2.35
40	A	650	619	13.41
41	A	459	437	1.02
42	A	362	345	0.12
43	A	355	338	0.61
44	A	239	227	0.00
45	A	175	166	0.06
46	A	117	111	0.07
47	A	80	76	0.03
48	A	72	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36471.4 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 34728.1 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/6-31+G**

A	B	C
0.45360	0.04165	0.04086

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.080	-0.164	-0.433
C2	2.029	-0.218	0.384
C3	0.770	0.583	0.227
C4	-0.473	-0.301	0.074
C5	-1.768	0.504	-0.021
C6	-3.002	-0.383	-0.169
H7	3.090	0.499	-1.296
H8	3.961	-0.775	-0.268
H9	2.058	-0.897	1.237
H10	0.636	1.227	1.108
H11	0.862	1.248	-0.641
H12	-0.361	-0.928	-0.820
H13	-0.536	-0.989	0.929
H14	-1.868	1.131	0.875
H15	-1.703	1.193	-0.873
H16	-3.918	0.211	-0.231
H17	-2.937	-0.995	-1.075
H18	-3.099	-1.062	0.684

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3322	2.5157	3.5916	4.9105	6.0914	1.0876	1.0854	2.0914	3.2059	2.6376	3.5456	3.9512	5.2791	4.9905	7.0111	6.1076	6.3429
C2	1.3322		1.5009	2.5228	3.8860	5.0642	2.1124	2.1140	1.0913	2.1330	2.1365	2.7688	2.7335	4.1531	4.1830	5.9947	5.2340	5.2059
C3	2.5157	1.5009		1.5329	2.5507	3.9135	2.7767	3.5036	2.2076	1.0994	1.0972	2.1580	2.1612	2.7711	2.7738	4.7252	4.2336	4.2290
C4	3.5916	2.5228	1.5329		1.5274	2.5418	3.9008	4.4728	2.8486	2.1523	2.1665	1.0980	1.0990	2.1531	2.1543	3.4964	2.8059	2.8011
C5	4.9105	3.8860	2.5507	1.5274		1.5271	5.0226	5.8751	4.2641	2.7524	2.8020	2.1607	2.1560	1.0978	1.0977	2.1808	2.1737	2.1732
C6	6.0914	5.0642	3.9135	2.5418	1.5271		6.2581	6.9749	5.2769	4.1784	4.2201	2.7742	2.7667	2.1601	2.1600	1.0937	1.0950	1.0951
H7	1.0876	2.1124	2.7767	3.9008	5.0226	6.2581		1.8538	3.0713	3.5115	2.4409	3.7649	4.5073	5.4498	4.8615	7.0952	6.2136	6.6833
H8	1.0854	2.1140	3.5036	4.4728	5.8751	6.9749	1.8538		2.4300	4.1176	3.7203	4.3597	4.6589	6.2386	6.0264	7.9412	6.9486	7.1299
H9	2.0914	1.0913	2.2076	2.8486	4.2641	5.2769	3.0713	2.4300		2.5590	3.0928	3.1753	2.6138	4.4337	4.7923	6.2531	5.5050	5.1891
H10	3.2059	2.1330	1.0994	2.1523	2.7524	4.1784	3.5115	4.1176	2.5590		1.7640	3.0583	2.5129	2.5173	3.0656	4.8550	4.7401	4.4012
H11	2.6376	2.1365	1.0972	2.1665	2.8020	4.2201	2.4409	3.7203	3.0928	1.7640		2.5025	3.0700	3.1249	2.5753	4.9084	4.4325	4.7729
H12	3.5456	2.7688	2.1580	1.0980	2.1607	2.7742	3.7649	4.3597	3.1753	3.0583	2.5025		1.7587	3.0631	2.5103	3.7816	2.5896	3.1268
H13	3.9512	2.7335	2.1612	1.0990	2.1560	2.7667	4.5073	4.6589	2.6138	2.5129	3.0700	1.7587		2.5038	3.0609	3.7717	3.1274	2.5757
H14	5.2791	4.1531	2.7711	2.1531	1.0978	2.1601	5.4498	6.2386	4.4337	2.5173	3.1249	3.0631	2.5038		1.7572	2.5044	3.0759	2.5217
H15	4.9905	4.1830	2.7738	2.1543	1.0977	2.1600	4.8615	6.0264	4.7923	3.0656	2.5753	2.5103	3.0609	1.7572		2.5072	2.5197	3.0756
H16	7.0111	5.9947	4.7252	3.4964	2.1808	1.0937	7.0952	7.9412	6.2531	4.8550	4.9084	3.7816	3.7717	2.5044	2.5072		1.7690	1.7690
H17	6.1076	5.2340	4.2336	2.8059	2.1737	1.0950	6.2136	6.9486	5.5050	4.7401	4.4325	2.5896	3.1274	3.0759	2.5197	1.7690		1.7677
H18	6.3429	5.2059	4.2290	2.8011	2.1732	1.0951	6.6833	7.1299	5.1891	4.4012	4.7729	3.1268	2.5757	2.5217	3.0756	1.7690	1.7677

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	125.135	C1	C2	H9	118.974
C2	C1	H7	121.280	C2	C1	H8	121.613
C2	C3	C4	112.518	C2	C3	H10	109.259
C2	C3	H11	109.656	C3	C2	H9	115.888
C3	C4	C5	112.918	C3	C4	H12	109.106
C3	C4	H13	109.291	C4	C3	H10	108.580
C4	C3	H11	109.811	C4	C5	C6	112.644
C4	C5	H14	109.110	C4	C5	H15	109.208
C5	C4	H12	109.692	C5	C4	H13	109.268
C5	C6	H16	111.563	C5	C6	H17	110.915
C5	C6	H18	110.869	C6	C5	H14	109.670
C6	C5	H15	109.674	H7	C1	H8	117.107
H10	C3	H11	106.848	H12	C4	H13	106.354
H14	C5	H15	106.336	H16	C6	H17	107.851
H16	C6	H18	107.844	H17	C6	H18	107.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	C	0.145
3	C	-0.456
4	C	-0.351
5	C	-0.169
6	C	-0.614
7	H	0.141
8	H	0.149
9	H	0.140
10	H	0.163
11	H	0.150
12	H	0.159
13	H	0.149
14	H	0.150
15	H	0.152
16	H	0.158
17	H	0.157
18	H	0.155

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

	x	y	z	Total
	-0.413	0.095	0.100	0.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.568	-0.949	-0.575
y	-0.949	-41.478	-1.290
z	-0.575	-1.290	-39.856

Traceless
	x	y	z
x	-0.901	-0.949	-0.575
y	-0.949	-0.766	-1.290
z	-0.575	-1.290	1.667

Polar
3z²-r²	3.333
x²-y²	-0.090
xy	-0.949
xz	-0.575
yz	-1.290

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

	x	y	z
x	13.504	-0.195	-0.987
y	-0.195	9.354	-0.240
z	-0.987	-0.240	9.619

<r²> (average value of r²) Å²

<r²>	284.975
(<r²>)^1/2	16.881

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

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

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/6-31+G**

States and conformations

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