CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-39.886065
Energy at 298.15K	-39.898731
HF Energy	-39.886065
Nuclear repulsion energy	128.349622

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3059	46.11
2	A	3342	3001	18.26
3	A	3322	2983	43.26
4	A	3282	2947	228.13
5	A	3273	2939	96.15
6	A	3269	2935	7.87
7	A	3248	2917	10.42
8	A	3232	2902	5.53
9	A	3217	2888	47.14
10	A	3211	2884	123.76
11	A	3208	2881	15.75
12	A	3203	2876	28.18
13	A	1861	1671	12.90
14	A	1637	1470	4.14
15	A	1628	1462	0.99
16	A	1625	1460	5.77
17	A	1616	1451	0.83
18	A	1615	1450	2.87
19	A	1573	1413	1.59
20	A	1556	1397	0.69
21	A	1536	1380	1.18
22	A	1474	1324	0.24
23	A	1443	1295	0.38
24	A	1422	1277	0.04
25	A	1419	1274	0.37
26	A	1374	1234	11.32
27	A	1346	1209	0.09
28	A	1282	1152	0.30
29	A	1212	1088	3.79
30	A	1137	1021	12.80
31	A	1133	1017	5.97
32	A	1110	997	3.60
33	A	1094	982	0.12
34	A	1048	941	63.12
35	A	1003	901	1.89
36	A	978	878	0.92
37	A	959	861	0.96
38	A	840	754	0.75
39	A	767	689	1.62
40	A	699	628	14.29
41	A	480	431	1.23
42	A	381	342	0.73
43	A	373	335	0.13
44	A	259	233	0.00
45	A	185	167	0.04
46	A	134	120	0.05
47	A	97	88	0.03
48	A	76	68	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38791.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34834.8 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 HF/CEP-31G*

A	B	C
0.44332	0.04113	0.04038

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.091	-0.202	-0.443
C2	2.050	-0.185	0.411
C3	0.774	0.607	0.198
C4	-0.474	-0.296	0.099
C5	-1.781	0.506	-0.044
C6	-3.021	-0.401	-0.157
H7	3.085	0.376	-1.360
H8	3.975	-0.794	-0.241
H9	2.105	-0.784	1.314
H10	0.642	1.298	1.037
H11	0.868	1.214	-0.704
H12	-0.361	-0.969	-0.755
H13	-0.533	-0.931	0.989
H14	-1.894	1.171	0.817
H15	-1.718	1.147	-0.927
H16	-3.934	0.189	-0.257
H17	-2.948	-1.057	-1.027
H18	-3.125	-1.033	0.729

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3463	2.5360	3.6066	4.9387	6.1211	1.0833	1.0837	2.0967	3.2304	2.6483	3.5495	3.9635	5.3214	5.0176	7.0380	6.1269	6.3796
C2	1.3463		1.5168	2.5454	3.9192	5.1069	2.1265	2.1216	1.0847	2.1386	2.1444	2.7905	2.7495	4.1904	4.2148	6.0328	5.2736	5.2537
C3	2.5360	1.5168		1.5442	2.5687	3.9428	2.7967	3.5216	2.2252	1.0941	1.0910	2.1641	2.1678	2.7965	2.7876	4.7489	4.2581	4.2637
C4	3.6066	2.5454	1.5442		1.5403	2.5618	3.9047	4.4895	2.8921	2.1597	2.1739	1.0933	1.0941	2.1644	2.1646	3.5122	2.8233	2.8229
C5	4.9387	3.9192	2.5687	1.5403		1.5403	5.0425	5.9042	4.3139	2.7685	2.8198	2.1673	2.1654	1.0935	1.0933	2.1869	2.1848	2.1848
C6	6.1211	5.1069	3.9428	2.5618	1.5403		6.2716	7.0072	5.3463	4.2099	4.2459	2.7847	2.7897	2.1651	2.1651	1.0920	1.0928	1.0928
H7	1.0833	2.1265	2.7967	3.9047	5.0425	6.2716		1.8473	3.0745	3.5447	2.4599	3.7483	4.5068	5.4920	4.8840	7.1079	6.2101	6.7019
H8	1.0837	2.1216	3.5216	4.4895	5.9042	7.0072	1.8473		2.4315	4.1375	3.7287	4.3699	4.6743	6.2790	6.0540	7.9700	6.9727	7.1700
H9	2.0967	1.0847	2.2252	2.8921	4.3139	5.3463	3.0745	2.4315		2.5597	3.0974	3.2244	2.6619	4.4793	4.8342	6.3156	5.5760	5.2689
H10	3.2304	2.1386	1.0941	2.1597	2.7685	4.2099	3.5447	4.1375	2.5597		1.7570	3.0586	2.5195	2.5486	3.0740	4.8828	4.7639	4.4404
H11	2.6483	2.1444	1.0910	2.1739	2.8198	4.2459	2.4599	3.7287	3.0974	1.7570		2.5056	3.0701	3.1527	2.5963	4.9303	4.4526	4.8005
H12	3.5495	2.7905	2.1641	1.0933	2.1673	2.7847	3.7483	4.3699	3.2244	3.0586	2.5056		1.7528	3.0660	2.5197	3.7890	2.6029	3.1380
H13	3.9635	2.7495	2.1678	1.0941	2.1654	2.7897	4.5068	4.6743	2.6619	2.5195	3.0701	1.7528		2.5101	3.0650	3.7914	3.1488	2.6075
H14	5.3214	4.1904	2.7965	2.1644	1.0935	2.1651	5.4920	6.2790	4.4793	2.5486	3.1527	3.0660	2.5101		1.7529	2.5056	3.0784	2.5262
H15	5.0176	4.2148	2.7876	2.1646	1.0933	2.1651	4.8840	6.0540	4.8342	3.0740	2.5963	2.5197	3.0650	1.7529		2.5058	2.5265	3.0784
H16	7.0380	6.0328	4.7489	3.5122	2.1869	1.0920	7.1079	7.9700	6.3156	4.8828	4.9303	3.7890	3.7914	2.5056	2.5058		1.7661	1.7660
H17	6.1269	5.2736	4.2581	2.8233	2.1848	1.0928	6.2101	6.9727	5.5760	4.7639	4.4526	2.6029	3.1488	3.0784	2.5265	1.7661		1.7651
H18	6.3796	5.2537	4.2637	2.8229	2.1848	1.0928	6.7019	7.1700	5.2689	4.4404	4.8005	3.1380	2.6075	2.5262	3.0784	1.7660	1.7651

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	124.575	C1	C2	H9	118.802
C2	C1	H7	121.767	C2	C1	H8	121.266
C2	C3	C4	112.512	C2	C3	H10	108.916
C2	C3	H11	109.545	C3	C2	H9	116.619
C3	C4	C5	112.769	C3	C4	H12	109.077
C3	C4	H13	109.311	C4	C3	H10	108.690
C4	C3	H11	109.970	C4	C5	C6	112.527
C4	C5	H14	109.354	C4	C5	H15	109.384
C5	C4	H12	109.589	C5	C4	H13	109.393
C5	C6	H16	111.217	C5	C6	H17	111.006
C5	C6	H18	111.000	C6	C5	H14	109.409
C6	C5	H15	109.425	H7	C1	H8	116.967
H10	C3	H11	107.047	H12	C4	H13	106.508
H14	C5	H15	106.562	H16	C6	H17	107.873
H16	C6	H18	107.864	H17	C6	H18	107.728

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.552
2	C	-0.006
3	C	-0.218
4	C	-0.280
5	C	-0.084
6	C	-0.293
7	H	0.208
8	H	0.166
9	H	0.242
10	H	0.072
11	H	0.121
12	H	0.084
13	H	0.082
14	H	0.067
15	H	0.076
16	H	0.135
17	H	0.091
18	H	0.091

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

	x	y	z	Total
	-0.417	0.080	0.109	0.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.852	-1.166	-0.619
y	-1.166	-41.113	-1.283
z	-0.619	-1.283	-38.627

Traceless
	x	y	z
x	-1.981	-1.166	-0.619
y	-1.166	-0.874	-1.283
z	-0.619	-1.283	2.856

Polar
3z²-r²	5.711
x²-y²	-0.738
xy	-1.166
xz	-0.619
yz	-1.283

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

	x	y	z
x	12.109	-0.280	-1.299
y	-0.280	7.484	-0.185
z	-1.299	-0.185	8.254

<r²> (average value of r²) Å²

<r²>	231.361
(<r²>)^1/2	15.211

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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