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	-235.726272
Energy at 298.15K	-235.738598
HF Energy	-235.726272
Nuclear repulsion energy	228.256751

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	3254	3092	15.51
2	A	3170	3013	4.56
3	A	3156	2999	20.68
4	A	3149	2993	31.89
5	A	3141	2985	47.77
6	A	3110	2956	48.35
7	A	3094	2941	0.84
8	A	3082	2929	3.57
9	A	3064	2912	36.74
10	A	3057	2905	49.34
11	A	3047	2896	6.40
12	A	3041	2890	8.65
13	A	1764	1676	9.25
14	A	1523	1447	4.22
15	A	1516	1441	6.63
16	A	1510	1435	1.36
17	A	1499	1424	0.45
18	A	1492	1418	2.09
19	A	1461	1388	0.96
20	A	1426	1355	2.56
21	A	1412	1342	0.41
22	A	1359	1292	0.86
23	A	1335	1269	0.80
24	A	1324	1258	0.11
25	A	1313	1248	0.55
26	A	1266	1203	2.90
27	A	1249	1187	0.05
28	A	1203	1143	0.33
29	A	1137	1081	2.36
30	A	1091	1036	0.21
31	A	1062	1009	6.75
32	A	1050	998	4.26
33	A	1036	985	5.10
34	A	961	914	33.32
35	A	949	902	6.28
36	A	923	877	2.38
37	A	916	870	1.31
38	A	790	751	1.00
39	A	730	694	2.85
40	A	652	620	9.83
41	A	459	436	1.09
42	A	362	344	0.08
43	A	355	338	0.49
44	A	242	230	0.00
45	A	174	166	0.03
46	A	118	112	0.06
47	A	82	78	0.02
48	A	72	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36587.0 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 34772.3 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
0.45372	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	3.075	-0.163	-0.434
C2	2.029	-0.218	0.384
C3	0.770	0.583	0.227
C4	-0.473	-0.301	0.076
C5	-1.766	0.504	-0.022
C6	-3.000	-0.382	-0.169
H7	3.084	0.499	-1.295
H8	3.958	-0.774	-0.272
H9	2.057	-0.898	1.236
H10	0.635	1.227	1.108
H11	0.861	1.248	-0.640
H12	-0.359	-0.930	-0.816
H13	-0.536	-0.988	0.931
H14	-1.866	1.132	0.872
H15	-1.700	1.192	-0.874
H16	-3.916	0.211	-0.232
H17	-2.934	-0.995	-1.074
H18	-3.097	-1.061	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		1.3290	2.5119	3.5869	4.9046	6.0848	1.0870	1.0850	2.0896	3.2039	2.6342	3.5400	3.9476	5.2731	4.9834	7.0042	6.1006	6.3363
C2	1.3290		1.5005	2.5218	3.8844	5.0618	2.1090	2.1118	1.0908	2.1345	2.1359	2.7662	2.7334	4.1516	4.1804	5.9921	5.2309	5.2032
C3	2.5119	1.5005		1.5323	2.5494	3.9114	2.7718	3.5005	2.2061	1.0992	1.0968	2.1573	2.1606	2.7690	2.7721	4.7229	4.2314	4.2262
C4	3.5869	2.5218	1.5323		1.5267	2.5404	3.8951	4.4690	2.8461	2.1512	2.1653	1.0974	1.0985	2.1521	2.1534	3.4948	2.8042	2.7988
C5	4.9046	3.8844	2.5494	1.5267		1.5261	5.0149	5.8701	4.2617	2.7505	2.7992	2.1602	2.1555	1.0974	1.0972	2.1799	2.1723	2.1718
C6	6.0848	5.0618	3.9114	2.5404	1.5261		6.2499	6.9693	5.2735	4.1754	4.2168	2.7731	2.7653	2.1594	2.1594	1.0931	1.0944	1.0945
H7	1.0870	2.1090	2.7718	3.8951	5.0149	6.2499		1.8519	3.0688	3.5077	2.4361	3.7593	4.5027	5.4416	4.8526	7.0865	6.2054	6.6751
H8	1.0850	2.1118	3.5005	4.4690	5.8701	6.9693	1.8519		2.4303	4.1170	3.7167	4.3541	4.6570	6.2342	6.0196	7.9351	6.9420	7.1248
H9	2.0896	1.0908	2.2061	2.8461	4.2617	5.2735	3.0688	2.4303		2.5601	3.0913	3.1706	2.6123	4.4322	4.7889	6.2496	5.5005	5.1855
H10	3.2039	2.1345	1.0992	2.1512	2.7505	4.1754	3.5077	4.1170	2.5601		1.7624	3.0570	2.5122	2.5144	3.0630	4.8518	4.7370	4.3979
H11	2.6342	2.1359	1.0968	2.1653	2.7992	4.2168	2.4361	3.7167	3.0913	1.7624		2.5025	3.0687	3.1206	2.5720	4.9049	4.4296	4.7690
H12	3.5400	2.7662	2.1573	1.0974	2.1602	2.7731	3.7593	4.3541	3.1706	3.0570	2.5025		1.7568	3.0620	2.5103	3.7804	2.5885	3.1242
H13	3.9476	2.7334	2.1606	1.0985	2.1555	2.7653	4.5027	4.6570	2.6123	2.5122	3.0687	1.7568		2.5037	3.0599	3.7699	3.1254	2.5735
H14	5.2731	4.1516	2.7690	2.1521	1.0974	2.1594	5.4416	6.2342	4.4322	2.5144	3.1206	3.0620	2.5037		1.7555	2.5038	3.0746	2.5215
H15	4.9834	4.1804	2.7721	2.1534	1.0972	2.1594	4.8526	6.0196	4.7889	3.0630	2.5720	2.5103	3.0599	1.7555		2.5070	2.5190	3.0743
H16	7.0042	5.9921	4.7229	3.4948	2.1799	1.0931	7.0865	7.9351	6.2496	4.8518	4.9049	3.7804	3.7699	2.5038	2.5070		1.7682	1.7681
H17	6.1006	5.2309	4.2314	2.8042	2.1723	1.0944	6.2054	6.9420	5.5005	4.7370	4.4296	2.5885	3.1254	3.0746	2.5190	1.7682		1.7662
H18	6.3363	5.2032	4.2262	2.7988	2.1718	1.0945	6.6751	7.1248	5.1855	4.3979	4.7690	3.1242	2.5735	2.5215	3.0743	1.7681	1.7662

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	125.074	C1	C2	H9	119.105
C2	C1	H7	121.279	C2	C1	H8	121.722
C2	C3	C4	112.500	C2	C3	H10	109.410
C2	C3	H11	109.667	C3	C2	H9	115.817
C3	C4	C5	112.899	C3	C4	H12	109.124
C3	C4	H13	109.309	C4	C3	H10	108.549
C4	C3	H11	109.786	C4	C5	C6	112.639
C4	C5	H14	109.102	C4	C5	H15	109.208
C5	C4	H12	109.732	C5	C4	H13	109.295
C5	C6	H16	111.596	C5	C6	H17	110.909
C5	C6	H18	110.864	C6	C5	H14	109.716
C6	C5	H15	109.721	H7	C1	H8	116.999
H10	C3	H11	106.757	H12	C4	H13	106.263
H14	C5	H15	106.250	H16	C6	H17	107.865
H16	C6	H18	107.853	H17	C6	H18	107.589

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.284
2	C	-0.055
3	C	-0.252
4	C	-0.207
5	C	-0.219
6	C	-0.362
7	H	0.112
8	H	0.118
9	H	0.108
10	H	0.122
11	H	0.113
12	H	0.117
13	H	0.107
14	H	0.111
15	H	0.112
16	H	0.121
17	H	0.120
18	H	0.118

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

	x	y	z	Total
	-0.340	0.045	0.091	0.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.445	-0.849	-0.473
y	-0.849	-40.346	-1.090
z	-0.473	-1.090	-39.089

Traceless
	x	y	z
x	-0.728	-0.849	-0.473
y	-0.849	-0.579	-1.090
z	-0.473	-1.090	1.307

Polar
3z²-r²	2.613
x²-y²	-0.099
xy	-0.849
xz	-0.473
yz	-1.090

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

	x	y	z
x	12.287	-0.471	-1.130
y	-0.471	7.973	-0.579
z	-1.130	-0.579	8.626

<r²> (average value of r²) Å²

<r²>	283.915
(<r²>)^1/2	16.850

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)