CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-235.788977
Energy at 298.15K	-235.801328
HF Energy	-235.788977
Nuclear repulsion energy	228.111643

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3099	19.62
2	A	3185	3020	5.80
3	A	3168	3004	28.92
4	A	3150	2988	37.56
5	A	3146	2983	54.97
6	A	3115	2954	50.39
7	A	3096	2936	2.66
8	A	3084	2924	6.58
9	A	3070	2911	37.88
10	A	3061	2902	60.36
11	A	3052	2895	1.16
12	A	3042	2885	15.51
13	A	1753	1662	11.11
14	A	1542	1462	5.91
15	A	1533	1453	7.37
16	A	1529	1450	1.60
17	A	1518	1440	0.43
18	A	1510	1432	2.22
19	A	1477	1401	0.96
20	A	1443	1368	2.88
21	A	1425	1351	0.52
22	A	1375	1304	0.67
23	A	1351	1282	0.65
24	A	1339	1270	0.16
25	A	1330	1262	0.49
26	A	1285	1218	3.02
27	A	1264	1199	0.13
28	A	1214	1151	0.37
29	A	1143	1084	2.90
30	A	1091	1035	0.18
31	A	1066	1011	7.21
32	A	1050	995	2.37
33	A	1042	988	8.56
34	A	957	908	3.02
35	A	944	895	40.41
36	A	935	887	2.62
37	A	919	871	1.95
38	A	804	762	1.05
39	A	741	703	3.97
40	A	655	621	10.08
41	A	458	434	1.13
42	A	360	341	0.07
43	A	354	335	0.46
44	A	247	234	0.00
45	A	174	165	0.02
46	A	124	118	0.07
47	A	89	84	0.02
48	A	72	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36773.7 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34872.5 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 mPW1PW91/6-31G*

A	B	C
0.45507	0.04158	0.04082

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.080	-0.162	-0.436
C2	2.032	-0.216	0.382
C3	0.771	0.579	0.231
C4	-0.473	-0.302	0.080
C5	-1.768	0.501	-0.024
C6	-3.005	-0.379	-0.170
H7	3.093	0.497	-1.301
H8	3.964	-0.770	-0.274
H9	2.065	-0.894	1.236
H10	0.640	1.222	1.113
H11	0.859	1.249	-0.633
H12	-0.359	-0.934	-0.810
H13	-0.539	-0.988	0.935
H14	-1.872	1.135	0.866
H15	-1.701	1.185	-0.879
H16	-3.917	0.222	-0.244
H17	-2.943	-1.001	-1.069
H18	-3.117	-1.049	0.688

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3309	2.5146	3.5932	4.9100	6.0943	1.0871	1.0854	2.0887	3.2051	2.6387	3.5439	3.9570	5.2815	4.9871	7.0096	6.1137	6.3601
C2	1.3309		1.4981	2.5252	3.8881	5.0698	2.1136	2.1147	1.0905	2.1309	2.1338	2.7665	2.7407	4.1589	4.1825	5.9976	5.2416	5.2249
C3	2.5146	1.4981		1.5325	2.5531	3.9165	2.7825	3.5028	2.2028	1.0996	1.0966	2.1565	2.1606	2.7745	2.7774	4.7256	4.2407	4.2402
C4	3.5932	2.5252	1.5325		1.5264	2.5449	3.9068	4.4763	2.8512	2.1516	2.1650	1.0973	1.0984	2.1535	2.1538	3.4978	2.8120	2.8137
C5	4.9100	3.8881	2.5531	1.5264		1.5248	5.0256	5.8764	4.2684	2.7583	2.7981	2.1590	2.1552	1.0977	1.0976	2.1780	2.1746	2.1747
C6	6.0943	5.0698	3.9165	2.5449	1.5248		6.2633	6.9808	5.2861	4.1823	4.2179	2.7784	2.7702	2.1562	2.1559	1.0942	1.0951	1.0952
H7	1.0871	2.1136	2.7825	3.9068	5.0256	6.2633		1.8489	3.0704	3.5174	2.4500	3.7689	4.5161	5.4542	4.8618	7.0941	6.2234	6.7015
H8	1.0854	2.1147	3.5028	4.4763	5.8764	6.9808	1.8489		2.4300	4.1169	3.7214	4.3590	4.6678	6.2439	6.0239	7.9430	6.9564	7.1516
H9	2.0887	1.0905	2.2028	2.8512	4.2684	5.2861	3.0704	2.4300		2.5543	3.0885	3.1715	2.6225	4.4438	4.7936	6.2619	5.5135	5.2126
H10	3.2051	2.1309	1.0996	2.1516	2.7583	4.1823	3.5174	4.1169	2.5543		1.7601	3.0567	2.5108	2.5247	3.0740	4.8581	4.7476	4.4102
H11	2.6387	2.1338	1.0966	2.1650	2.7981	4.2179	2.4500	3.7214	3.0885	1.7601		2.5059	3.0684	3.1168	2.5727	4.9000	4.4392	4.7783
H12	3.5439	2.7665	2.1565	1.0973	2.1590	2.7784	3.7689	4.3590	3.1715	3.0567	2.5059		1.7548	3.0623	2.5101	3.7835	2.5980	3.1407
H13	3.9570	2.7407	2.1606	1.0984	2.1552	2.7702	4.5161	4.6678	2.6225	2.5108	3.0684	1.7548		2.5073	3.0602	3.7766	3.1298	2.5904
H14	5.2815	4.1589	2.7745	2.1535	1.0977	2.1562	5.4542	6.2439	4.4438	2.5247	3.1168	3.0623	2.5073		1.7539	2.4997	3.0750	2.5205
H15	4.9871	4.1825	2.7774	2.1538	1.0976	2.1559	4.8618	6.0239	4.7936	3.0740	2.5727	2.5101	3.0602	1.7539		2.4977	2.5218	3.0747
H16	7.0096	5.9976	4.7256	3.4978	2.1780	1.0942	7.0941	7.9430	6.2619	4.8581	4.9000	3.7835	3.7766	2.4997	2.4977		1.7677	1.7677
H17	6.1137	5.2416	4.2407	2.8120	2.1746	1.0951	6.2234	6.9564	5.5135	4.7476	4.4392	2.5980	3.1298	3.0750	2.5218	1.7677		1.7666
H18	6.3601	5.2249	4.2402	2.8137	2.1747	1.0952	6.7015	7.1516	5.2126	4.4102	4.7783	3.1407	2.5904	2.5205	3.0747	1.7677	1.7666

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	125.366	C1	C2	H9	118.889
C2	C1	H7	121.549	C2	C1	H8	121.804
C2	C3	C4	112.861	C2	C3	H10	109.274
C2	C3	H11	109.681	C3	C2	H9	115.742
C3	C4	C5	113.158	C3	C4	H12	109.051
C3	C4	H13	109.303	C4	C3	H10	108.533
C4	C3	H11	109.757	C4	C5	C6	113.039
C4	C5	H14	109.208	C4	C5	H15	109.243
C5	C4	H12	109.671	C5	C4	H13	109.302
C5	C6	H16	111.470	C5	C6	H17	111.147
C5	C6	H18	111.144	C6	C5	H14	109.534
C6	C5	H15	109.518	H7	C1	H8	116.646
H10	C3	H11	106.529	H12	C4	H13	106.113
H14	C5	H15	106.059	H16	C6	H17	107.687
H16	C6	H18	107.686	H17	C6	H18	107.521

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	-0.077
3	C	-0.367
4	C	-0.312
5	C	-0.315
6	C	-0.518
7	H	0.162
8	H	0.166
9	H	0.157
10	H	0.172
11	H	0.168
12	H	0.169
13	H	0.160
14	H	0.162
15	H	0.163
16	H	0.171
17	H	0.170
18	H	0.168

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

	x	y	z	Total
	-0.370	0.055	0.107	0.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.260	-0.877	-0.470
y	-0.877	-39.907	-1.141
z	-0.470	-1.141	-38.598

Traceless
	x	y	z
x	-1.008	-0.877	-0.470
y	-0.877	-0.477	-1.141
z	-0.470	-1.141	1.485

Polar
3z²-r²	2.970
x²-y²	-0.354
xy	-0.877
xz	-0.470
yz	-1.141

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

	x	y	z
x	12.256	-0.482	-1.133
y	-0.482	7.793	-0.544
z	-1.133	-0.544	8.412

<r²> (average value of r²) Å²

<r²>	284.443
(<r²>)^1/2	16.865

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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