CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-234.271301
Energy at 298.15K	-234.283769
HF Energy	-234.271301
Nuclear repulsion energy	227.787697

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3124	16.05
2	A	3170	3044	3.59
3	A	3158	3033	21.32
4	A	3140	3016	51.50
5	A	3140	3015	31.24
6	A	3119	2996	16.04
7	A	3097	2975	1.31
8	A	3085	2963	4.89
9	A	3063	2942	58.41
10	A	3060	2939	12.66
11	A	3053	2932	0.39
12	A	3044	2924	9.95
13	A	1734	1665	10.08
14	A	1566	1504	9.13
15	A	1562	1500	10.65
16	A	1550	1489	7.17
17	A	1539	1478	0.28
18	A	1530	1469	3.27
19	A	1503	1443	1.84
20	A	1458	1400	8.36
21	A	1401	1345	0.92
22	A	1380	1326	0.78
23	A	1372	1318	0.58
24	A	1362	1308	0.13
25	A	1350	1296	0.43
26	A	1313	1261	0.65
27	A	1285	1234	0.66
28	A	1223	1174	0.55
29	A	1150	1104	6.95
30	A	1087	1044	9.32
31	A	1073	1030	0.87
32	A	1052	1010	10.25
33	A	1030	989	0.84
34	A	980	941	49.64
35	A	963	925	15.31
36	A	954	916	1.88
37	A	918	881	2.86
38	A	821	788	1.54
39	A	752	722	6.75
40	A	662	636	15.05
41	A	470	451	1.02
42	A	366	351	0.24
43	A	365	351	0.51
44	A	247	237	0.00
45	A	180	173	0.01
46	A	126	121	0.09
47	A	89	85	0.01
48	A	71	68	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36929.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 35467.0 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 PBE1PBE/3-21G

A	B	C
0.43949	0.04183	0.04102

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.061	-0.202	-0.441
C2	2.031	-0.192	0.403
C3	0.775	0.613	0.212
C4	-0.468	-0.294	0.098
C5	-1.767	0.510	-0.054
C6	-2.997	-0.405	-0.154
H7	3.061	0.406	-1.342
H8	3.941	-0.813	-0.265
H9	2.059	-0.814	1.298
H10	0.635	1.291	1.069
H11	0.861	1.232	-0.691
H12	-0.343	-0.961	-0.766
H13	-0.537	-0.930	0.993
H14	-1.876	1.184	0.808
H15	-1.699	1.140	-0.952
H16	-3.919	0.178	-0.264
H17	-2.908	-1.073	-1.020
H18	-3.087	-1.025	0.746

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3307	2.5133	3.5707	4.8958	6.0677	1.0876	1.0859	2.0978	3.2237	2.6380	3.5032	3.9406	5.2775	4.9717	6.9920	6.0597	6.3155
C2	1.3307		1.5045	2.5199	3.8900	5.0634	2.1122	2.1162	1.0908	2.1431	2.1433	2.7566	2.7367	4.1624	4.1861	5.9986	5.2150	5.1975
C3	2.5133	1.5045		1.5431	2.5581	3.9237	2.7722	3.5054	2.2058	1.1010	1.0982	2.1651	2.1705	2.7762	2.7841	4.7375	4.2336	4.2291
C4	3.5707	2.5199	1.5431		1.5359	2.5438	3.8748	4.4542	2.8455	2.1614	2.1722	1.0985	1.0999	2.1618	2.1620	3.5016	2.7944	2.7957
C5	4.8958	3.8900	2.5581	1.5359		1.5358	4.9982	5.8638	4.2689	2.7640	2.7993	2.1682	2.1639	1.0992	1.0990	2.1868	2.1772	2.1767
C6	6.0677	5.0634	3.9237	2.5438	1.5358		6.2257	6.9508	5.2763	4.1903	4.2249	2.7792	2.7644	2.1695	2.1694	1.0961	1.0969	1.0970
H7	1.0876	2.1122	2.7722	3.8748	4.9982	6.2257		1.8500	3.0762	3.5330	2.4384	3.7134	4.4922	5.4406	4.8317	7.0657	6.1573	6.6488
H8	1.0859	2.1162	3.5054	4.4542	5.8638	6.9508	1.8500		2.4462	4.1396	3.7219	4.3166	4.6529	6.2433	6.0081	7.9220	6.8956	7.1041
H9	2.0978	1.0908	2.2058	2.8455	4.2689	5.2763	3.0762	2.4462		2.5518	3.0949	3.1712	2.6166	4.4405	4.7961	6.2575	5.4875	5.1804
H10	3.2237	2.1431	1.1010	2.1614	2.7640	4.1903	3.5330	4.1396	2.5518		1.7750	3.0655	2.5118	2.5265	3.0904	4.8731	4.7434	4.3956
H11	2.6380	2.1433	1.0982	2.1722	2.7993	4.2249	2.4384	3.7219	3.0949	1.7750		2.5038	3.0763	3.1209	2.5749	4.9131	4.4301	4.7696
H12	3.5032	2.7566	2.1651	1.0985	2.1682	2.7792	3.7134	4.3166	3.1712	3.0655	2.5038		1.7701	3.0708	2.5075	3.7857	2.5793	3.1337
H13	3.9406	2.7367	2.1705	1.0999	2.1639	2.7644	4.4922	4.6529	2.6166	2.5118	3.0763	1.7701		2.5090	3.0684	3.7738	3.1135	2.5641
H14	5.2775	4.1624	2.7762	2.1618	1.0992	2.1695	5.4406	6.2433	4.4405	2.5265	3.1209	3.0708	2.5090		1.7691	2.5166	3.0821	2.5201
H15	4.9717	4.1861	2.7841	2.1620	1.0990	2.1694	4.8317	6.0081	4.7961	3.0904	2.5749	2.5075	3.0684	1.7691		2.5150	2.5224	3.0817
H16	6.9920	5.9986	4.7375	3.5016	2.1868	1.0961	7.0657	7.9220	6.2575	4.8731	4.9131	3.7857	3.7738	2.5166	2.5150		1.7769	1.7770
H17	6.0597	5.2150	4.2336	2.7944	2.1772	1.0969	6.1573	6.8956	5.4875	4.7434	4.4301	2.5793	3.1135	3.0821	2.5224	1.7769		1.7758
H18	6.3155	5.1975	4.2291	2.7957	2.1767	1.0970	6.6488	7.1041	5.1804	4.3956	4.7696	3.1337	2.5641	2.5201	3.0817	1.7770	1.7758

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	124.757	C1	C2	H9	119.746
C2	C1	H7	121.398	C2	C1	H8	121.925
C2	C3	C4	111.545	C2	C3	H10	109.701
C2	C3	H11	109.882	C3	C2	H9	115.488
C3	C4	C5	112.367	C3	C4	H12	108.930
C3	C4	H13	109.261	C4	C3	H10	108.500
C4	C3	H11	109.494	C4	C5	C6	111.815
C4	C5	H14	109.118	C4	C5	H15	109.146
C5	C4	H12	109.656	C5	C4	H13	109.240
C5	C6	H16	111.280	C5	C6	H17	110.468
C5	C6	H18	110.431	C6	C5	H14	109.732
C6	C5	H15	109.738	H7	C1	H8	116.678
H10	C3	H11	107.627	H12	C4	H13	107.254
H14	C5	H15	107.176	H16	C6	H17	108.241
H16	C6	H18	108.242	H17	C6	H18	108.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	C	-0.181
3	C	-0.488
4	C	-0.408
5	C	-0.442
6	C	-0.627
7	H	0.204
8	H	0.209
9	H	0.212
10	H	0.227
11	H	0.220
12	H	0.223
13	H	0.212
14	H	0.214
15	H	0.215
16	H	0.213
17	H	0.213
18	H	0.212

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

	x	y	z	Total
	-0.362	0.026	0.079	0.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.350	-1.013	-0.574
y	-1.013	-40.430	-1.172
z	-0.574	-1.172	-38.841

Traceless
	x	y	z
x	-0.714	-1.013	-0.574
y	-1.013	-0.834	-1.172
z	-0.574	-1.172	1.549

Polar
3z²-r²	3.097
x²-y²	0.080
xy	-1.013
xz	-0.574
yz	-1.172

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

	x	y	z
x	11.582	-0.621	-1.152
y	-0.621	7.221	-0.515
z	-1.152	-0.515	8.070

<r²> (average value of r²) Å²

<r²>	283.640
(<r²>)^1/2	16.842

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

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G

States and conformations

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