CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-232.995290
Energy at 298.15K	-233.007362
HF Energy	-232.995290
Nuclear repulsion energy	226.128420

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3158	0.03
2	A	3533	3105	2.85
3	A	3531	3104	1.57
4	A	3506	3082	4.77
5	A	3493	3070	0.79
6	A	3486	3064	0.97
7	A	3480	3059	1.45
8	A	3437	3021	19.64
9	A	3392	2981	8.40
10	A	3384	2974	0.05
11	A	3371	2963	1.24
12	A	3357	2951	2.49
13	A	1893	1664	2.32
14	A	1713	1505	3.19
15	A	1702	1496	3.94
16	A	1699	1493	0.71
17	A	1683	1479	0.59
18	A	1670	1468	1.29
19	A	1594	1401	0.65
20	A	1593	1400	0.67
21	A	1562	1373	0.74
22	A	1495	1314	0.73
23	A	1449	1274	0.07
24	A	1432	1259	0.04
25	A	1427	1255	0.10
26	A	1390	1222	10.43
27	A	1367	1202	0.46
28	A	1299	1141	0.18
29	A	1232	1083	2.39
30	A	1173	1031	0.03
31	A	1147	1008	2.97
32	A	1135	997	0.58
33	A	1126	990	4.21
34	A	1028	903	3.23
35	A	1013	890	19.08
36	A	1002	881	0.84
37	A	996	875	2.58
38	A	868	762	0.48
39	A	791	695	7.91
40	A	686	603	5.72
41	A	471	414	0.84
42	A	370	325	0.07
43	A	369	324	0.15
44	A	238	209	0.00
45	A	176	155	0.06
46	A	121	106	0.04
47	A	87	77	0.01
48	A	68	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40313.1 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 35431.2 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 mPW1PW91/STO-3G

A	B	C
0.44318	0.04090	0.04014

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.097	-0.159	-0.446
C2	2.059	-0.225	0.384
C3	0.778	0.591	0.241
C4	-0.477	-0.315	0.086
C5	-1.783	0.512	-0.027
C6	-3.033	-0.384	-0.174
H7	3.102	0.509	-1.312
H8	3.993	-0.768	-0.300
H9	2.089	-0.909	1.243
H10	0.647	1.224	1.135
H11	0.861	1.259	-0.629
H12	-0.362	-0.944	-0.810
H13	-0.545	-0.990	0.952
H14	-1.889	1.144	0.867
H15	-1.712	1.186	-0.895
H16	-3.940	0.228	-0.254
H17	-2.960	-1.008	-1.074
H18	-3.140	-1.047	0.694

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3306	2.5317	3.6162	4.9434	6.1401	1.0937	1.0934	2.1045	3.2270	2.6538	3.5660	3.9887	5.3186	5.0132	7.0508	6.1481	6.4022
C2	1.3306		1.5251	2.5549	3.9335	5.1253	2.1220	2.1223	1.0980	2.1577	2.1594	2.7945	2.7733	4.2070	4.2242	6.0506	5.2850	5.2731
C3	2.5317	1.5251		1.5551	2.5762	3.9558	2.7959	3.5319	2.2292	1.1034	1.1001	2.1818	2.1810	2.7957	2.8005	4.7585	4.2729	4.2709
C4	3.6162	2.5549	1.5551		1.5498	2.5705	3.9292	4.5093	2.8764	2.1749	2.1858	1.1007	1.1009	2.1764	2.1766	3.5226	2.8270	2.8285
C5	4.9434	3.9335	2.5762	1.5498		1.5451	5.0510	5.9224	4.3151	2.7857	2.8129	2.1793	2.1787	1.1009	1.1008	2.1881	2.1891	2.1891
C6	6.1401	5.1253	3.9558	2.5705	1.5451		6.3034	7.0379	5.3402	4.2238	4.2513	2.8017	2.7975	2.1748	2.1747	1.0977	1.0976	1.0976
H7	1.0937	2.1220	2.7959	3.9292	5.0510	6.3034		1.8571	3.0922	3.5390	2.4595	3.7902	4.5470	5.4834	4.8790	7.1273	6.2534	6.7387
H8	1.0934	2.1223	3.5319	4.5093	5.9224	7.0379	1.8571		2.4547	4.1501	3.7451	4.3891	4.7131	6.2949	6.0594	7.9963	7.0001	7.2077
H9	2.1045	1.0980	2.2292	2.8764	4.3151	5.3402	3.0922	2.4547		2.5765	3.1160	3.1979	2.6513	4.4926	4.8372	6.3156	5.5558	5.2596
H10	3.2270	2.1577	1.1034	2.1749	2.7857	4.2238	3.5390	4.1501	2.5765		1.7772	3.0823	2.5212	2.5516	3.1117	4.8952	4.7822	4.4375
H11	2.6538	2.1594	1.1001	2.1858	2.8129	4.2513	2.4595	3.7451	3.1160	1.7772		2.5264	3.0883	3.1337	2.5877	4.9257	4.4654	4.8042
H12	3.5660	2.7945	2.1818	1.1007	2.1793	2.8017	3.7902	4.3891	3.1979	3.0823	2.5264		1.7726	3.0834	2.5222	3.8061	2.6114	3.1606
H13	3.9887	2.7733	2.1810	1.1009	2.1787	2.7975	4.5470	4.7131	2.6513	2.5212	3.0883	1.7726		2.5242	3.0832	3.8036	3.1523	2.6084
H14	5.3186	4.2070	2.7957	2.1764	1.1009	2.1748	5.4834	6.2949	4.4926	2.5516	3.1337	3.0834	2.5242		1.7716	2.5107	3.0903	2.5291
H15	5.0132	4.2242	2.8005	2.1766	1.1008	2.1747	4.8790	6.0594	4.8372	3.1117	2.5877	2.5222	3.0832	1.7716		2.5092	2.5304	3.0902
H16	7.0508	6.0506	4.7585	3.5226	2.1881	1.0977	7.1273	7.9963	6.3156	4.8952	4.9257	3.8061	3.8036	2.5107	2.5092		1.7789	1.7789
H17	6.1481	5.2850	4.2729	2.8270	2.1891	1.0976	6.2534	7.0001	5.5558	4.7822	4.4654	2.6114	3.1523	3.0903	2.5304	1.7789		1.7779
H18	6.4022	5.2731	4.2709	2.8285	2.1891	1.0976	6.7387	7.2077	5.2596	4.4375	4.8042	3.1606	2.6084	2.5291	3.0902	1.7789	1.7779

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	124.748	C1	C2	H9	119.822
C2	C1	H7	121.852	C2	C1	H8	121.915
C2	C3	C4	112.083	C2	C3	H10	109.291
C2	C3	H11	109.620	C3	C2	H9	115.429
C3	C4	C5	112.137	C3	C4	H12	109.282
C3	C4	H13	109.206	C4	C3	H10	108.592
C4	C3	H11	109.625	C4	C5	C6	112.312
C4	C5	H14	109.212	C4	C5	H15	109.230
C5	C4	H12	109.446	C5	C4	H13	109.394
C5	C6	H16	110.636	C5	C6	H17	110.715
C5	C6	H18	110.715	C6	C5	H14	109.404
C6	C5	H15	109.400	H7	C1	H8	116.233
H10	C3	H11	107.516	H12	C4	H13	107.252
H14	C5	H15	107.147	H16	C6	H17	108.252
H16	C6	H18	108.258	H17	C6	H18	108.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.077
3	C	-0.145
4	C	-0.136
5	C	-0.136
6	C	-0.231
7	H	0.076
8	H	0.078
9	H	0.075
10	H	0.079
11	H	0.077
12	H	0.074
13	H	0.072
14	H	0.071
15	H	0.072
16	H	0.077
17	H	0.076
18	H	0.075

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

	x	y	z	Total
	-0.323	0.051	0.079	0.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.906	-0.518	-0.286
y	-0.518	-37.138	-0.724
z	-0.286	-0.724	-36.396

Traceless
	x	y	z
x	-1.139	-0.518	-0.286
y	-0.518	0.013	-0.724
z	-0.286	-0.724	1.126

Polar
3z²-r²	2.252
x²-y²	-0.768
xy	-0.518
xz	-0.286
yz	-0.724

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

	x	y	z
x	6.608	-0.368	-0.857
y	-0.368	3.937	-0.413
z	-0.857	-0.413	4.519

<r²> (average value of r²) Å²

<r²>	287.240
(<r²>)^1/2	16.948

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

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