CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.686841
Energy at 298.15K	-235.699008
HF Energy	-235.686841
Nuclear repulsion energy	225.558076

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3120	27.75
2	A	3070	3046	9.60
3	A	3046	3021	35.79
4	A	3027	3003	47.10
5	A	3023	2999	67.72
6	A	2991	2967	57.95
7	A	2972	2948	8.35
8	A	2963	2939	46.34
9	A	2959	2935	6.96
10	A	2944	2920	58.97
11	A	2937	2913	0.64
12	A	2921	2897	20.85
13	A	1670	1657	9.96
14	A	1504	1492	2.27
15	A	1493	1481	4.72
16	A	1491	1479	0.76
17	A	1478	1466	0.48
18	A	1471	1459	1.25
19	A	1437	1426	0.63
20	A	1402	1390	0.63
21	A	1368	1357	1.10
22	A	1333	1323	1.25
23	A	1311	1301	0.65
24	A	1301	1291	0.09
25	A	1290	1280	0.53
26	A	1254	1243	9.60
27	A	1227	1217	0.05
28	A	1175	1165	0.23
29	A	1098	1089	1.98
30	A	1030	1022	4.55
31	A	1025	1017	1.35
32	A	1003	995	8.20
33	A	986	978	1.25
34	A	921	913	1.89
35	A	908	900	0.49
36	A	893	886	31.94
37	A	877	870	1.08
38	A	785	779	0.74
39	A	727	721	3.00
40	A	630	625	7.73
41	A	446	442	1.27
42	A	346	343	0.39
43	A	345	342	0.03
44	A	243	241	0.00
45	A	172	171	0.02
46	A	123	122	0.06
47	A	87	86	0.02
48	A	72	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35459.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35172.0 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 BLYP/6-31G*

A	B	C
0.44487	0.04057	0.03984

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.120	-0.171	-0.441
C2	2.063	-0.210	0.389
C3	0.785	0.587	0.227
C4	-0.480	-0.304	0.085
C5	-1.793	0.504	-0.028
C6	-3.048	-0.384	-0.170
H7	3.134	0.476	-1.325
H8	4.013	-0.780	-0.269
H9	2.098	-0.879	1.261
H10	0.651	1.246	1.109
H11	0.872	1.253	-0.651
H12	-0.365	-0.953	-0.804
H13	-0.544	-0.987	0.955
H14	-1.899	1.153	0.863
H15	-1.726	1.188	-0.896
H16	-3.966	0.224	-0.249
H17	-2.990	-1.019	-1.071
H18	-3.166	-1.053	0.701

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3450	2.5443	3.6408	4.9768	6.1784	1.0959	1.0943	2.1082	3.2418	2.6701	3.5903	4.0057	5.3525	5.0543	7.0997	6.2010	6.4500
C2	1.3450		1.5142	2.5624	3.9435	5.1446	2.1347	2.1356	1.0998	2.1521	2.1543	2.8051	2.7789	4.2165	4.2383	6.0778	5.3214	5.3057
C3	2.5443	1.5142		1.5534	2.5922	3.9743	2.8176	3.5400	2.2226	1.1092	1.1057	2.1804	2.1848	2.8162	2.8163	4.7885	4.3030	4.3042
C4	3.6408	2.5624	1.5534		1.5461	2.5826	3.9569	4.5315	2.8909	2.1745	2.1890	1.1063	1.1075	2.1774	2.1777	3.5417	2.8548	2.8561
C5	4.9768	3.9435	2.5922	1.5461		1.5439	5.0950	5.9511	4.3259	2.7957	2.8371	2.1821	2.1788	1.1070	1.1068	2.2017	2.2000	2.2001
C6	6.1784	5.1446	3.9743	2.5826	1.5439		6.3479	7.0730	5.3644	4.2397	4.2750	2.8153	2.8104	2.1786	2.1780	1.1034	1.1043	1.1043
H7	1.0959	2.1347	2.8176	3.9569	5.0950	6.3479		1.8622	3.0984	3.5613	2.4854	3.8153	4.5684	5.5297	4.9310	7.1851	6.3090	6.7922
H8	1.0943	2.1356	3.5400	4.5315	5.9511	7.0730	1.8622		2.4531	4.1602	3.7615	4.4137	4.7232	6.3221	6.0997	8.0415	7.0526	7.2493
H9	2.1082	1.0998	2.2226	2.8909	4.3259	5.3644	3.0984	2.4531		2.5755	3.1153	3.2147	2.6622	4.5015	4.8528	6.3456	5.5986	5.2967
H10	3.2418	2.1521	1.1092	2.1745	2.7957	4.2397	3.5613	4.1602	2.5755		1.7733	3.0860	2.5376	2.5637	3.1102	4.9195	4.8102	4.4747
H11	2.6701	2.1543	1.1057	2.1890	2.8371	4.2750	2.4854	3.7615	3.1153	1.7733		2.5331	3.0984	3.1587	2.6103	4.9616	4.5001	4.8422
H12	3.5903	2.8051	2.1804	1.1063	2.1821	2.8153	3.8153	4.4137	3.2147	3.0860	2.5331		1.7678	3.0922	2.5383	3.8285	2.6394	3.1811
H13	4.0057	2.7789	2.1848	1.1075	2.1788	2.8104	4.5684	4.7232	2.6622	2.5376	3.0984	1.7678		2.5341	3.0904	3.8239	3.1756	2.6348
H14	5.3525	4.2165	2.8162	2.1774	1.1070	2.1786	5.5297	6.3221	4.5015	2.5637	3.1587	3.0922	2.5341		1.7671	2.5236	3.1056	2.5488
H15	5.0543	4.2383	2.8163	2.1777	1.1068	2.1780	4.9310	6.0997	4.8528	3.1102	2.6103	2.5383	3.0904	1.7671		2.5218	2.5491	3.1052
H16	7.0997	6.0778	4.7885	3.5417	2.2017	1.1034	7.1851	8.0415	6.3456	4.9195	4.9616	3.8285	3.8239	2.5236	2.5218		1.7814	1.7815
H17	6.2010	5.3214	4.3030	2.8548	2.2000	1.1043	6.3090	7.0526	5.5986	4.8102	4.5001	2.6394	3.1756	3.1056	2.5491	1.7814		1.7805
H18	6.4500	5.3057	4.3042	2.8561	2.2001	1.1043	6.7922	7.2493	5.2967	4.4747	4.8422	3.1811	2.6348	2.5488	3.1052	1.7815	1.7805

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	125.606	C1	C2	H9	118.818
C2	C1	H7	121.653	C2	C1	H8	121.868
C2	C3	C4	113.289	C2	C3	H10	109.271
C2	C3	H11	109.644	C3	C2	H9	115.571
C3	C4	C5	113.513	C3	C4	H12	108.966
C3	C4	H13	109.236	C4	C3	H10	108.350
C4	C3	H11	109.665	C4	C5	C6	113.400
C4	C5	H14	109.193	C4	C5	H15	109.224
C5	C4	H12	109.599	C5	C4	H13	109.273
C5	C6	H16	111.460	C5	C6	H17	111.272
C5	C6	H18	111.275	C6	C5	H14	109.436
C6	C5	H15	109.397	H7	C1	H8	116.478
H10	C3	H11	106.380	H12	C4	H13	105.979
H14	C5	H15	105.920	H16	C6	H17	107.594
H16	C6	H18	107.596	H17	C6	H18	107.443

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.308
2	C	-0.014
3	C	-0.267
4	C	-0.212
5	C	-0.210
6	C	-0.403
7	H	0.114
8	H	0.117
9	H	0.098
10	H	0.122
11	H	0.118
12	H	0.120
13	H	0.112
14	H	0.114
15	H	0.115
16	H	0.127
17	H	0.129
18	H	0.128

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

	x	y	z	Total
	-0.385	0.061	0.114	0.406
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.868	-0.783	-0.323
y	-0.783	-40.422	-0.937
z	-0.323	-0.937	-39.113

Traceless
	x	y	z
x	-1.100	-0.783	-0.323
y	-0.783	-0.432	-0.937
z	-0.323	-0.937	1.532

Polar
3z²-r²	3.064
x²-y²	-0.446
xy	-0.783
xz	-0.323
yz	-0.937

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

	x	y	z
x	12.915	-0.575	-1.102
y	-0.575	7.981	-0.548
z	-1.102	-0.548	8.674

<r²> (average value of r²) Å²

<r²>	291.157
(<r²>)^1/2	17.063

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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