CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-235.850344
Energy at 298.15K	-235.862707
HF Energy	-235.850344
Nuclear repulsion energy	228.427538

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3100	18.20
2	A	3154	3017	4.66
3	A	3142	3006	28.48
4	A	3125	2990	39.81
5	A	3120	2985	61.07
6	A	3093	2959	45.78
7	A	3074	2941	3.39
8	A	3060	2927	6.61
9	A	3048	2916	42.16
10	A	3041	2909	59.98
11	A	3032	2901	1.44
12	A	3024	2893	12.13
13	A	1729	1654	14.78
14	A	1511	1445	9.19
15	A	1501	1436	8.16
16	A	1499	1434	2.31
17	A	1488	1424	0.48
18	A	1480	1416	3.00
19	A	1452	1389	1.65
20	A	1413	1352	4.03
21	A	1402	1341	0.28
22	A	1355	1296	0.51
23	A	1336	1278	0.70
24	A	1324	1267	0.21
25	A	1313	1257	0.36
26	A	1269	1214	1.14
27	A	1249	1194	0.16
28	A	1199	1147	0.44
29	A	1132	1083	2.96
30	A	1084	1037	0.18
31	A	1056	1011	8.37
32	A	1042	996	5.09
33	A	1036	991	6.75
34	A	953	911	20.27
35	A	944	903	26.32
36	A	926	886	2.26
37	A	911	871	1.73
38	A	796	762	1.22
39	A	736	704	3.70
40	A	655	627	11.97
41	A	456	437	1.12
42	A	359	344	0.08
43	A	352	337	0.53
44	A	243	232	0.00
45	A	173	165	0.03
46	A	123	117	0.05
47	A	86	83	0.02
48	A	71	68	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36401.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34825.1 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 mPW1PW91/6-311G**

A	B	C
0.45635	0.04168	0.04092

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.075	-0.162	-0.437
C2	2.031	-0.215	0.381
C3	0.772	0.578	0.231
C4	-0.473	-0.301	0.082
C5	-1.766	0.500	-0.024
C6	-3.002	-0.378	-0.171
H7	3.084	0.496	-1.301
H8	3.957	-0.770	-0.274
H9	2.067	-0.892	1.234
H10	0.643	1.218	1.113
H11	0.859	1.247	-0.631
H12	-0.358	-0.934	-0.805
H13	-0.538	-0.984	0.937
H14	-1.870	1.135	0.863
H15	-1.698	1.182	-0.879
H16	-3.912	0.221	-0.247
H17	-2.939	-1.001	-1.067
H18	-3.116	-1.046	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		1.3275	2.5096	3.5877	4.9028	6.0864	1.0856	1.0837	2.0836	3.1974	2.6328	3.5375	3.9521	5.2742	4.9777	6.9998	6.1048	6.3534
C2	1.3275		1.4958	2.5229	3.8846	5.0659	2.1079	2.1089	1.0891	2.1254	2.1297	2.7625	2.7389	4.1555	4.1766	5.9921	5.2363	5.2222
C3	2.5096	1.4958		1.5306	2.5514	3.9136	2.7747	3.4955	2.2006	1.0977	1.0947	2.1531	2.1573	2.7722	2.7741	4.7215	4.2367	4.2374
C4	3.5877	2.5229	1.5306		1.5246	2.5432	3.8980	4.4686	2.8505	2.1486	2.1626	1.0956	1.0966	2.1500	2.1502	3.4944	2.8097	2.8120
C5	4.9028	3.8846	2.5514	1.5246		1.5233	5.0146	5.8672	4.2670	2.7590	2.7956	2.1557	2.1522	1.0959	1.0958	2.1757	2.1719	2.1720
C6	6.0864	5.0659	3.9136	2.5432	1.5233		6.2513	6.9710	5.2850	4.1812	4.2142	2.7754	2.7685	2.1538	2.1534	1.0923	1.0933	1.0934
H7	1.0856	2.1079	2.7747	3.8980	5.0146	6.2513		1.8487	3.0635	3.5082	2.4417	3.7598	4.5076	5.4428	4.8488	7.0800	6.2108	6.6905
H8	1.0837	2.1089	3.4955	4.4686	5.8672	6.9710	1.8487		2.4215	4.1063	3.7136	4.3507	4.6609	6.2345	6.0126	7.9313	6.9457	7.1432
H9	2.0836	1.0891	2.2006	2.8505	4.2670	5.2850	3.0635	2.4215		2.5483	3.0839	3.1684	2.6236	4.4428	4.7893	6.2593	5.5106	5.2134
H10	3.1974	2.1254	1.0977	2.1486	2.7590	4.1812	3.5082	4.1063	2.5483		1.7580	3.0520	2.5051	2.5263	3.0740	4.8571	4.7447	4.4083
H11	2.6328	2.1297	1.0947	2.1626	2.7956	4.2142	2.4417	3.7136	3.0839	1.7580		2.5035	3.0640	3.1128	2.5695	4.8951	4.4352	4.7741
H12	3.5375	2.7625	2.1531	1.0956	2.1557	2.7754	3.7598	4.3507	3.1684	3.0520	2.5035		1.7523	3.0572	2.5058	3.7786	2.5955	3.1376
H13	3.9521	2.7389	2.1573	1.0966	2.1522	2.7685	4.5076	4.6609	2.6236	2.5051	3.0640	1.7523		2.5030	3.0552	3.7731	3.1275	2.5900
H14	5.2742	4.1555	2.7722	2.1500	1.0959	2.1538	5.4428	6.2345	4.4428	2.5263	3.1128	3.0572	2.5030		1.7510	2.4975	3.0708	2.5174
H15	4.9777	4.1766	2.7741	2.1502	1.0958	2.1534	4.8488	6.0126	4.7893	3.0740	2.5695	2.5058	3.0552	1.7510		2.4951	2.5187	3.0705
H16	6.9998	5.9921	4.7215	3.4944	2.1757	1.0923	7.0800	7.9313	6.2593	4.8571	4.8951	3.7786	3.7731	2.4975	2.4951		1.7644	1.7645
H17	6.1048	5.2363	4.2367	2.8097	2.1719	1.0933	6.2108	6.9457	5.5106	4.7447	4.4352	2.5955	3.1275	3.0708	2.5187	1.7644		1.7637
H18	6.3534	5.2222	4.2374	2.8120	2.1720	1.0934	6.6905	7.1432	5.2134	4.4083	4.7741	3.1376	2.5900	2.5174	3.0705	1.7645	1.7637

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	125.365	C1	C2	H9	118.807
C2	C1	H7	121.421	C2	C1	H8	121.674
C2	C3	C4	112.941	C2	C3	H10	109.109
C2	C3	H11	109.626	C3	C2	H9	115.825
C3	C4	C5	113.248	C3	C4	H12	109.011
C3	C4	H13	109.279	C4	C3	H10	108.542
C4	C3	H11	109.803	C4	C5	C6	113.108
C4	C5	H14	109.162	C4	C5	H15	109.190
C5	C4	H12	109.629	C5	C4	H13	109.295
C5	C6	H16	111.510	C5	C6	H17	111.141
C5	C6	H18	111.146	C6	C5	H14	109.552
C6	C5	H15	109.525	H7	C1	H8	116.905
H10	C3	H11	106.614	H12	C4	H13	106.131
H14	C5	H15	106.059	H16	C6	H17	107.665
H16	C6	H18	107.665	H17	C6	H18	107.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.151
3	C	-0.230
4	C	-0.250
5	C	-0.268
6	C	-0.327
7	H	0.110
8	H	0.118
9	H	0.108
10	H	0.134
11	H	0.123
12	H	0.130
13	H	0.122
14	H	0.122
15	H	0.123
16	H	0.121
17	H	0.118
18	H	0.117

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

	x	y	z	Total
	-0.398	0.078	0.108	0.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.959	-0.911	-0.491
y	-0.911	-40.627	-1.191
z	-0.491	-1.191	-39.172

Traceless
	x	y	z
x	-1.059	-0.911	-0.491
y	-0.911	-0.561	-1.191
z	-0.491	-1.191	1.621

Polar
3z²-r²	3.241
x²-y²	-0.332
xy	-0.911
xz	-0.491
yz	-1.191

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

	x	y	z
x	13.301	-0.331	-1.069
y	-0.331	8.678	-0.404
z	-1.069	-0.404	9.084

<r²> (average value of r²) Å²

<r²>	284.225
(<r²>)^1/2	16.859

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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