CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-235.523518
Energy at 298.15K	-235.535694
HF Energy	-235.523518
Nuclear repulsion energy	226.431728

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3130	18.55
2	A	3078	3043	5.70
3	A	3062	3027	29.24
4	A	3051	3016	37.19
5	A	3045	3010	50.61
6	A	3013	2978	50.07
7	A	2994	2960	2.71
8	A	2982	2948	6.74
9	A	2971	2937	44.10
10	A	2959	2926	66.94
11	A	2951	2917	1.45
12	A	2941	2907	13.65
13	A	1662	1643	19.73
14	A	1463	1446	8.85
15	A	1455	1438	9.62
16	A	1451	1434	2.21
17	A	1440	1424	0.55
18	A	1433	1416	2.67
19	A	1405	1389	0.89
20	A	1366	1350	3.65
21	A	1344	1329	0.65
22	A	1304	1289	0.65
23	A	1289	1274	0.88
24	A	1277	1262	0.15
25	A	1267	1253	0.65
26	A	1223	1209	2.05
27	A	1205	1191	0.16
28	A	1158	1145	0.42
29	A	1090	1077	3.30
30	A	1047	1036	0.18
31	A	1020	1008	6.88
32	A	1004	993	2.04
33	A	987	976	15.86
34	A	918	907	1.40
35	A	897	887	5.50
36	A	892	882	43.85
37	A	881	871	2.23
38	A	774	765	1.38
39	A	717	709	3.39
40	A	629	622	13.45
41	A	445	440	1.14
42	A	349	345	0.06
43	A	344	340	0.64
44	A	241	238	0.00
45	A	171	169	0.06
46	A	125	124	0.07
47	A	90	89	0.03
48	A	72	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35322.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34919.4 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 PBEPBEultrafine/6-31+G**

A	B	C
0.44873	0.04097	0.04023

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.104	-0.167	-0.441
C2	2.046	-0.212	0.388
C3	0.777	0.582	0.228
C4	-0.478	-0.303	0.082
C5	-1.781	0.502	-0.024
C6	-3.026	-0.381	-0.172
H7	3.115	0.489	-1.319
H8	3.996	-0.778	-0.269
H9	2.081	-0.887	1.256
H10	0.643	1.235	1.115
H11	0.866	1.253	-0.647
H12	-0.363	-0.945	-0.812
H13	-0.543	-0.991	0.948
H14	-1.886	1.144	0.872
H15	-1.712	1.192	-0.887
H16	-3.945	0.224	-0.246
H17	-2.965	-1.009	-1.078
H18	-3.140	-1.058	0.693

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3450	2.5341	3.6221	4.9481	6.1401	1.0964	1.0943	2.1080	3.2313	2.6587	3.5731	3.9882	5.3233	5.0245	7.0630	6.1599	6.4088
C2	1.3450		1.5049	2.5434	3.9145	5.1057	2.1329	2.1341	1.1002	2.1424	2.1469	2.7895	2.7603	4.1866	4.2097	6.0404	5.2809	5.2634
C3	2.5341	1.5049		1.5429	2.5720	3.9444	2.8049	3.5290	2.2171	1.1090	1.1060	2.1719	2.1761	2.7967	2.7958	4.7603	4.2711	4.2726
C4	3.6221	2.5434	1.5429		1.5359	2.5627	3.9364	4.5119	2.8753	2.1653	2.1810	1.1066	1.1077	2.1680	2.1681	3.5231	2.8336	2.8344
C5	4.9481	3.9145	2.5720	1.5359		1.5344	5.0640	5.9217	4.2997	2.7766	2.8204	2.1738	2.1700	1.1070	1.1069	2.1937	2.1901	2.1903
C6	6.1401	5.1057	3.9444	2.5627	1.5344		6.3076	7.0338	5.3277	4.2111	4.2479	2.7963	2.7919	2.1719	2.1713	1.1029	1.1040	1.1041
H7	1.0964	2.1329	2.8049	3.9364	5.0640	6.3076		1.8661	3.0974	3.5484	2.4689	3.7960	4.5503	5.4986	4.8972	7.1461	6.2657	6.7504
H8	1.0943	2.1341	3.5290	4.5119	5.9217	7.0338	1.8661		2.4501	4.1481	3.7501	4.3958	4.7034	6.2916	6.0699	8.0040	7.0108	7.2061
H9	2.1080	1.1002	2.2171	2.8753	4.2997	5.3277	3.0974	2.4501		2.5677	3.1110	3.2026	2.6440	4.4732	4.8281	6.3098	5.5609	5.2548
H10	3.2313	2.1424	1.1090	2.1653	2.7766	4.2111	3.5484	4.1481	2.5677		1.7753	3.0788	2.5278	2.5419	3.0915	4.8918	4.7812	4.4440
H11	2.6587	2.1469	1.1060	2.1810	2.8204	4.2479	2.4689	3.7501	3.1110	1.7753		2.5240	3.0922	3.1444	2.5900	4.9362	4.4694	4.8149
H12	3.5731	2.7895	2.1719	1.1066	2.1738	2.7963	3.7960	4.3958	3.2026	3.0788	2.5240		1.7695	3.0849	2.5287	3.8102	2.6156	3.1607
H13	3.9882	2.7603	2.1761	1.1077	2.1700	2.7919	4.5503	4.7034	2.6440	2.5278	3.0922	1.7695		2.5234	3.0827	3.8055	3.1575	2.6111
H14	5.3233	4.1866	2.7967	2.1680	1.1070	2.1719	5.4986	6.2916	4.4732	2.5419	3.1444	3.0849	2.5234		1.7682	2.5180	3.0986	2.5403
H15	5.0245	4.2097	2.7958	2.1681	1.1069	2.1713	4.8972	6.0699	4.8281	3.0915	2.5900	2.5287	3.0827	1.7682		2.5169	2.5399	3.0983
H16	7.0630	6.0404	4.7603	3.5231	2.1937	1.1029	7.1461	8.0040	6.3098	4.8918	4.9362	3.8102	3.8055	2.5180	2.5169		1.7814	1.7814
H17	6.1599	5.2809	4.2711	2.8336	2.1901	1.1040	6.2657	7.0108	5.5609	4.7812	4.4694	2.6156	3.1575	3.0986	2.5399	1.7814		1.7804
H18	6.4088	5.2634	4.2726	2.8344	2.1903	1.1041	6.7504	7.2061	5.2548	4.4440	4.8149	3.1607	2.6111	2.5403	3.0983	1.7814	1.7804

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	125.453	C1	C2	H9	118.766
C2	C1	H7	121.441	C2	C1	H8	121.727
C2	C3	C4	113.122	C2	C3	H10	109.156
C2	C3	H11	109.684	C3	C2	H9	115.777
C3	C4	C5	113.320	C3	C4	H12	109.008
C3	C4	H13	109.271	C4	C3	H10	108.365
C4	C3	H11	109.746	C4	C5	C6	113.166
C4	C5	H14	109.156	C4	C5	H15	109.171
C5	C4	H12	109.631	C5	C4	H13	109.271
C5	C6	H16	111.527	C5	C6	H17	111.171
C5	C6	H18	111.179	C6	C5	H14	109.560
C6	C5	H15	109.521	H7	C1	H8	116.832
H10	C3	H11	106.545	H12	C4	H13	106.086
H14	C5	H15	106.015	H16	C6	H17	107.646
H16	C6	H18	107.643	H17	C6	H18	107.480

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.490
2	C	0.310
3	C	-0.499
4	C	-0.362
5	C	-0.182
6	C	-0.706
7	H	0.143
8	H	0.149
9	H	0.137
10	H	0.173
11	H	0.160
12	H	0.171
13	H	0.162
14	H	0.164
15	H	0.165
16	H	0.168
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
	-0.490	0.109	0.116	0.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.041	-0.929	-0.505
y	-0.929	-41.654	-1.254
z	-0.505	-1.254	-39.989

Traceless
	x	y	z
x	-1.219	-0.929	-0.505
y	-0.929	-0.639	-1.254
z	-0.505	-1.254	1.858

Polar
3z²-r²	3.716
x²-y²	-0.386
xy	-0.929
xz	-0.505
yz	-1.254

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

	x	y	z
x	14.653	-0.221	-0.954
y	-0.221	9.862	-0.189
z	-0.954	-0.189	9.965

<r²> (average value of r²) Å²

<r²>	289.334
(<r²>)^1/2	17.010

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

using model chemistry: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

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