CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-234.512369
Energy at 298.15K	-234.524817
HF Energy	-234.512369
Nuclear repulsion energy	227.791114

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3093	16.83
2	A	3175	3015	3.95
3	A	3164	3005	22.30
4	A	3145	2986	56.40
5	A	3143	2985	31.24
6	A	3125	2967	15.59
7	A	3103	2946	1.63
8	A	3090	2934	5.22
9	A	3069	2914	59.45
10	A	3066	2912	13.36
11	A	3059	2905	0.31
12	A	3050	2897	10.52
13	A	1735	1648	10.09
14	A	1571	1492	9.01
15	A	1568	1489	10.40
16	A	1556	1477	6.84
17	A	1545	1467	0.28
18	A	1536	1458	3.18
19	A	1508	1432	1.73
20	A	1463	1389	7.87
21	A	1405	1334	0.92
22	A	1386	1316	0.77
23	A	1377	1307	0.55
24	A	1366	1297	0.12
25	A	1354	1286	0.41
26	A	1318	1252	0.50
27	A	1289	1224	0.64
28	A	1226	1164	0.55
29	A	1152	1094	6.76
30	A	1090	1035	9.60
31	A	1069	1015	0.65
32	A	1054	1001	10.20
33	A	1027	975	0.69
34	A	982	933	50.68
35	A	965	917	13.69
36	A	955	907	2.73
37	A	916	870	2.63
38	A	823	781	1.51
39	A	753	715	6.73
40	A	663	629	14.98
41	A	470	446	1.04
42	A	366	347	0.67
43	A	365	346	0.07
44	A	246	233	0.00
45	A	179	170	0.01
46	A	125	119	0.09
47	A	88	83	0.01
48	A	70	67	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37001.1 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 35136.2 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 mPW1PW91/3-21G*

A	B	C
0.44066	0.04178	0.04097

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.063	-0.200	-0.440
C2	2.033	-0.193	0.401
C3	0.776	0.612	0.213
C4	-0.468	-0.295	0.096
C5	-1.768	0.510	-0.052
C6	-2.999	-0.404	-0.154
H7	3.065	0.409	-1.339
H8	3.942	-0.810	-0.264
H9	2.060	-0.817	1.294
H10	0.637	1.286	1.071
H11	0.862	1.233	-0.687
H12	-0.344	-0.958	-0.769
H13	-0.537	-0.932	0.988
H14	-1.876	1.181	0.810
H15	-1.701	1.141	-0.948
H16	-3.919	0.180	-0.261
H17	-2.913	-1.069	-1.021
H18	-3.090	-1.025	0.744

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3299	2.5137	3.5727	4.8985	6.0721	1.0862	1.0847	2.0955	3.2216	2.6387	3.5060	3.9410	5.2789	4.9754	6.9944	6.0662	6.3199
C2	1.3299		1.5048	2.5213	3.8920	5.0665	2.1111	2.1142	1.0894	2.1415	2.1425	2.7575	2.7371	4.1637	4.1883	5.9998	5.2194	5.2011
C3	2.5137	1.5048		1.5438	2.5597	3.9261	2.7734	3.5042	2.2049	1.0996	1.0968	2.1645	2.1697	2.7772	2.7860	4.7380	4.2368	4.2315
C4	3.5727	2.5213	1.5438		1.5365	2.5456	3.8778	4.4549	2.8460	2.1612	2.1718	1.0971	1.0985	2.1615	2.1617	3.5016	2.7966	2.7978
C5	4.8985	3.8920	2.5597	1.5365		1.5363	5.0026	5.8651	4.2698	2.7654	2.8003	2.1675	2.1632	1.0978	1.0976	2.1857	2.1771	2.1766
C6	6.0721	5.0665	3.9261	2.5456	1.5363		6.2319	6.9541	5.2786	4.1922	4.2271	2.7810	2.7654	2.1682	2.1683	1.0949	1.0956	1.0956
H7	1.0862	2.1111	2.7734	3.8778	5.0026	6.2319		1.8474	3.0732	3.5319	2.4414	3.7171	4.4929	5.4434	4.8379	7.0702	6.1657	6.6543
H8	1.0847	2.1142	3.5042	4.4549	5.8651	6.9541	1.8474		2.4430	4.1358	3.7212	4.3187	4.6522	6.2431	6.0105	7.9233	6.9014	7.1075
H9	2.0955	1.0894	2.2049	2.8460	4.2698	5.2786	3.0732	2.4430		2.5495	3.0926	3.1712	2.6174	4.4412	4.7967	6.2580	5.4908	5.1839
H10	3.2216	2.1415	1.0996	2.1612	2.7654	4.1922	3.5319	4.1358	2.5495		1.7727	3.0635	2.5107	2.5287	3.0922	4.8733	4.7451	4.3973
H11	2.6387	2.1425	1.0968	2.1718	2.8003	4.2271	2.4414	3.7212	3.0926	1.7727		2.5030	3.0740	3.1207	2.5777	4.9134	4.4335	4.7710
H12	3.5060	2.7575	2.1645	1.0971	2.1675	2.7810	3.7171	4.3187	3.1712	3.0635	2.5030		1.7679	3.0689	2.5063	3.7859	2.5831	3.1358
H13	3.9410	2.7371	2.1697	1.0985	2.1632	2.7654	4.4929	4.6522	2.6174	2.5107	3.0740	1.7679		2.5084	3.0664	3.7733	3.1143	2.5669
H14	5.2789	4.1637	2.7772	2.1615	1.0978	2.1682	5.4434	6.2431	4.4412	2.5287	3.1207	3.0689	2.5084		1.7669	2.5139	3.0799	2.5188
H15	4.9754	4.1883	2.7860	2.1617	1.0976	2.1683	4.8379	6.0105	4.7967	3.0922	2.5777	2.5063	3.0664	1.7669		2.5125	2.5212	3.0795
H16	6.9944	5.9998	4.7380	3.5016	2.1857	1.0949	7.0702	7.9233	6.2580	4.8733	4.9134	3.7859	3.7733	2.5139	2.5125		1.7747	1.7747
H17	6.0662	5.2194	4.2368	2.7966	2.1771	1.0956	6.1657	6.9014	5.4908	4.7451	4.4335	2.5831	3.1143	3.0799	2.5212	1.7747		1.7738
H18	6.3199	5.2011	4.2315	2.7978	2.1766	1.0956	6.6543	7.1075	5.1839	4.3973	4.7710	3.1358	2.5669	2.5188	3.0795	1.7747	1.7738

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	124.817	C1	C2	H9	119.699
C2	C1	H7	121.465	C2	C1	H8	121.900
C2	C3	C4	111.578	C2	C3	H10	109.641
C2	C3	H11	109.892	C3	C2	H9	115.477
C3	C4	C5	112.397	C3	C4	H12	108.917
C3	C4	H13	109.237	C4	C3	H10	108.513
C4	C3	H11	109.500	C4	C5	C6	111.873
C4	C5	H14	109.136	C4	C5	H15	109.165
C5	C4	H12	109.652	C5	C4	H13	109.235
C5	C6	H16	111.225	C5	C6	H17	110.502
C5	C6	H18	110.463	C6	C5	H14	109.676
C6	C5	H15	109.690	H7	C1	H8	116.635
H10	C3	H11	107.622	H12	C4	H13	107.268
H14	C5	H15	107.183	H16	C6	H17	108.227
H16	C6	H18	108.227	H17	C6	H18	108.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.430
2	C	-0.180
3	C	-0.485
4	C	-0.406
5	C	-0.439
6	C	-0.624
7	H	0.204
8	H	0.209
9	H	0.211
10	H	0.226
11	H	0.219
12	H	0.222
13	H	0.211
14	H	0.213
15	H	0.214
16	H	0.212
17	H	0.212
18	H	0.211

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

	x	y	z	Total
	-0.364	0.028	0.080	0.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.258	-1.002	-0.572
y	-1.002	-40.321	-1.176
z	-0.572	-1.176	-38.754

Traceless
	x	y	z
x	-0.720	-1.002	-0.572
y	-1.002	-0.815	-1.176
z	-0.572	-1.176	1.536

Polar
3z²-r²	3.071
x²-y²	0.063
xy	-1.002
xz	-0.572
yz	-1.176

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

	x	y	z
x	11.572	-0.612	-1.154
y	-0.612	7.204	-0.517
z	-1.154	-0.517	8.045

<r²> (average value of r²) Å²

<r²>	283.817
(<r²>)^1/2	16.847

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

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