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	-235.663300
Energy at 298.15K	-235.675734
HF Energy	-235.663300
Nuclear repulsion energy	227.756988

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	3269	3269	19.43
2	A	3185	3185	3.52
3	A	3166	3166	21.96
4	A	3154	3154	34.28
5	A	3146	3146	51.64
6	A	3113	3113	48.07
7	A	3094	3094	0.97
8	A	3081	3081	5.72
9	A	3068	3068	31.74
10	A	3058	3058	55.31
11	A	3048	3048	6.91
12	A	3041	3041	10.44
13	A	1762	1762	9.52
14	A	1556	1556	9.74
15	A	1548	1548	9.44
16	A	1545	1545	2.69
17	A	1536	1536	0.54
18	A	1528	1528	2.55
19	A	1496	1496	1.59
20	A	1461	1461	6.05
21	A	1421	1421	0.74
22	A	1390	1390	0.70
23	A	1362	1362	0.93
24	A	1347	1347	0.14
25	A	1335	1335	0.41
26	A	1315	1315	0.07
27	A	1277	1277	0.25
28	A	1233	1233	0.39
29	A	1160	1160	4.39
30	A	1108	1108	0.23
31	A	1086	1086	8.34
32	A	1063	1063	3.48
33	A	1056	1056	2.90
34	A	1004	1004	58.59
35	A	968	968	4.26
36	A	953	953	1.18
37	A	932	932	2.79
38	A	820	820	1.25
39	A	755	755	4.18
40	A	664	664	12.61
41	A	470	470	0.91
42	A	368	368	0.15
43	A	363	363	0.43
44	A	241	241	0.00
45	A	175	175	0.01
46	A	116	116	0.08
47	A	86	86	0.02
48	A	69	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36995.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36995.0 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
0.45301	0.04150	0.04071

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	3.086	-0.161	-0.432
C2	2.033	-0.221	0.385
C3	0.772	0.583	0.228
C4	-0.474	-0.304	0.071
C5	-1.771	0.507	-0.020
C6	-3.008	-0.382	-0.169
H7	3.100	0.506	-1.289
H8	3.968	-0.771	-0.275
H9	2.053	-0.904	1.235
H10	0.633	1.227	1.109
H11	0.862	1.249	-0.640
H12	-0.363	-0.925	-0.827
H13	-0.538	-0.996	0.922
H14	-1.868	1.130	0.879
H15	-1.705	1.198	-0.870
H16	-3.925	0.212	-0.229
H17	-2.941	-0.992	-1.076
H18	-3.102	-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		1.3336	2.5181	3.5981	4.9195	6.1035	1.0863	1.0842	2.0964	3.2118	2.6410	3.5544	3.9576	5.2844	4.9992	7.0232	6.1179	6.3521
C2	1.3336		1.5034	2.5283	3.8940	5.0742	2.1140	2.1173	1.0904	2.1402	2.1402	2.7761	2.7388	4.1579	4.1909	6.0049	5.2414	5.2126
C3	2.5181	1.5034		1.5377	2.5563	3.9218	2.7798	3.5072	2.2054	1.0999	1.0975	2.1628	2.1662	2.7739	2.7790	4.7337	4.2392	4.2341
C4	3.5981	2.5283	1.5377		1.5318	2.5465	3.9091	4.4805	2.8465	2.1553	2.1682	1.0980	1.0993	2.1568	2.1578	3.5016	2.8063	2.8033
C5	4.9195	3.8940	2.5563	1.5318		1.5307	5.0337	5.8852	4.2645	2.7514	2.8049	2.1645	2.1601	1.0981	1.0979	2.1840	2.1752	2.1748
C6	6.1035	5.0742	3.9218	2.5465	1.5307		6.2732	6.9882	5.2784	4.1807	4.2261	2.7795	2.7695	2.1644	2.1644	1.0936	1.0950	1.0951
H7	1.0863	2.1140	2.7798	3.9091	5.0337	6.2732		1.8471	3.0745	3.5155	2.4460	3.7754	4.5148	5.4566	4.8730	7.1103	6.2278	6.6949
H8	1.0842	2.1173	3.5072	4.4805	5.8852	6.9882	1.8471		2.4424	4.1268	3.7229	4.3692	4.6683	6.2457	6.0349	7.9541	6.9594	7.1415
H9	2.0964	1.0904	2.2054	2.8465	4.2645	5.2784	3.0745	2.4424		2.5633	3.0927	3.1767	2.6117	4.4315	4.7931	6.2548	5.5039	5.1875
H10	3.2118	2.1402	1.0999	2.1553	2.7514	4.1807	3.5155	4.1268	2.5633		1.7638	3.0614	2.5193	2.5133	3.0635	4.8571	4.7403	4.4015
H11	2.6410	2.1402	1.0975	2.1682	2.8049	4.2261	2.4460	3.7229	3.0927	1.7638		2.5025	3.0725	3.1265	2.5782	4.9150	4.4358	4.7760
H12	3.5544	2.7761	2.1628	1.0980	2.1645	2.7795	3.7754	4.3692	3.1767	3.0614	2.5025		1.7599	3.0663	2.5123	3.7863	2.5911	3.1315
H13	3.9576	2.7388	2.1662	1.0993	2.1601	2.7695	4.5148	4.6683	2.6117	2.5193	3.0725	1.7599		2.5083	3.0643	3.7755	3.1255	2.5763
H14	5.2844	4.1579	2.7739	2.1568	1.0981	2.1644	5.4566	6.2457	4.4315	2.5133	3.1265	3.0663	2.5083		1.7583	2.5103	3.0785	2.5236
H15	4.9992	4.1909	2.7790	2.1578	1.0979	2.1644	4.8730	6.0349	4.7931	3.0635	2.5782	2.5123	3.0643	1.7583		2.5117	2.5228	3.0782
H16	7.0232	6.0049	4.7337	3.5016	2.1840	1.0936	7.1103	7.9541	6.2548	4.8571	4.9150	3.7863	3.7755	2.5103	2.5117		1.7700	1.7700
H17	6.1179	5.2414	4.2392	2.8063	2.1752	1.0950	6.2278	6.9594	5.5039	4.7403	4.4358	2.5911	3.1255	3.0785	2.5228	1.7700		1.7684
H18	6.3521	5.2126	4.2341	2.8033	2.1748	1.0951	6.6949	7.1415	5.1875	4.4015	4.7760	3.1315	2.5763	2.5236	3.0782	1.7700	1.7684

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	125.038	C1	C2	H9	119.401
C2	C1	H7	121.427	C2	C1	H8	121.928
C2	C3	C4	112.471	C2	C3	H10	109.619
C2	C3	H11	109.762	C3	C2	H9	115.558
C3	C4	C5	112.777	C3	C4	H12	109.142
C3	C4	H13	109.334	C4	C3	H10	108.458
C4	C3	H11	109.593	C4	C5	C6	112.512
C4	C5	H14	109.076	C4	C5	H15	109.169
C5	C4	H12	109.690	C5	C4	H13	109.266
C5	C6	H16	111.570	C5	C6	H17	110.785
C5	C6	H18	110.749	C6	C5	H14	109.747
C6	C5	H15	109.758	H7	C1	H8	116.644
H10	C3	H11	106.768	H12	C4	H13	106.432
H14	C5	H15	106.391	H16	C6	H17	107.946
H16	C6	H18	107.939	H17	C6	H18	107.702

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.333
2	C	-0.079
3	C	-0.333
4	C	-0.267
5	C	-0.281
6	C	-0.442
7	H	0.140
8	H	0.143
9	H	0.143
10	H	0.154
11	H	0.146
12	H	0.147
13	H	0.138
14	H	0.141
15	H	0.143
16	H	0.148
17	H	0.147
18	H	0.145

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

	x	y	z	Total
	-0.346	0.040	0.095	0.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.529	-0.833	-0.476
y	-0.833	-40.541	-1.117
z	-0.476	-1.117	-39.368

Traceless
	x	y	z
x	-0.575	-0.833	-0.476
y	-0.833	-0.593	-1.117
z	-0.476	-1.117	1.167

Polar
3z²-r²	2.335
x²-y²	0.012
xy	-0.833
xz	-0.476
yz	-1.117

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

	x	y	z
x	11.818	-0.481	-1.188
y	-0.481	7.671	-0.605
z	-1.188	-0.605	8.389

<r²> (average value of r²) Å²

<r²>	285.331
(<r²>)^1/2	16.892

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)