CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-235.935164
Energy at 298.15K	-235.947555
HF Energy	-235.935164
Nuclear repulsion energy	227.835016

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3095	18.06
2	A	3131	3016	5.54
3	A	3117	3003	26.63
4	A	3089	2976	42.82
5	A	3086	2973	67.49
6	A	3060	2948	43.47
7	A	3041	2930	6.40
8	A	3028	2917	17.44
9	A	3025	2914	35.17
10	A	3015	2905	53.97
11	A	3006	2896	0.58
12	A	2998	2888	12.36
13	A	1707	1644	16.54
14	A	1515	1460	8.79
15	A	1503	1448	6.32
16	A	1503	1448	2.84
17	A	1493	1438	0.69
18	A	1486	1432	2.60
19	A	1459	1406	1.21
20	A	1419	1367	2.70
21	A	1397	1346	0.75
22	A	1360	1311	0.54
23	A	1339	1290	0.71
24	A	1328	1280	0.09
25	A	1317	1269	0.44
26	A	1281	1234	2.01
27	A	1252	1206	0.10
28	A	1200	1156	0.36
29	A	1126	1085	2.48
30	A	1059	1020	1.13
31	A	1054	1015	6.28
32	A	1031	993	10.98
33	A	1018	981	0.85
34	A	950	916	28.90
35	A	941	907	21.21
36	A	931	897	0.68
37	A	900	867	1.12
38	A	803	774	1.12
39	A	740	713	2.74
40	A	652	628	12.20
41	A	461	444	1.20
42	A	359	345	0.55
43	A	357	344	0.12
44	A	243	234	0.00
45	A	176	170	0.04
46	A	128	123	0.07
47	A	90	87	0.02
48	A	75	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36228.6 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 34902.6 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 B3LYPultrafine/TZVP

A	B	C
0.45531	0.04136	0.04061

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.084	-0.167	-0.438
C2	2.041	-0.211	0.383
C3	0.776	0.580	0.227
C4	-0.474	-0.302	0.085
C5	-1.773	0.500	-0.026
C6	-3.015	-0.380	-0.170
H7	3.094	0.478	-1.310
H8	3.968	-0.770	-0.269
H9	2.080	-0.875	1.245
H10	0.647	1.228	1.103
H11	0.862	1.242	-0.641
H12	-0.362	-0.942	-0.796
H13	-0.539	-0.978	0.946
H14	-1.878	1.140	0.857
H15	-1.705	1.177	-0.885
H16	-3.923	0.222	-0.248
H17	-2.954	-1.006	-1.063
H18	-3.130	-1.044	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3285	2.5157	3.5996	4.9198	6.1088	1.0851	1.0832	2.0840	3.2032	2.6393	3.5503	3.9629	5.2922	4.9941	7.0207	6.1283	6.3767
C2	1.3285		1.5002	2.5348	3.9010	5.0889	2.1100	2.1098	1.0886	2.1287	2.1330	2.7750	2.7503	4.1720	4.1912	6.0131	5.2609	5.2469
C3	2.5157	1.5002		1.5370	2.5624	3.9306	2.7832	3.5011	2.2031	1.0973	1.0944	2.1584	2.1621	2.7844	2.7832	4.7365	4.2538	4.2556
C4	3.5996	2.5348	1.5370		1.5304	2.5544	3.9103	4.4809	2.8626	2.1533	2.1670	1.0951	1.0961	2.1550	2.1550	3.5041	2.8219	2.8230
C5	4.9198	3.9010	2.5624	1.5304		1.5291	5.0331	5.8844	4.2833	2.7679	2.8046	2.1595	2.1567	1.0955	1.0954	2.1796	2.1773	2.1775
C6	6.1088	5.0889	3.9306	2.5544	1.5291		6.2733	6.9943	5.3102	4.1972	4.2281	2.7834	2.7804	2.1576	2.1570	1.0922	1.0931	1.0932
H7	1.0851	2.1100	2.7832	3.9103	5.0331	6.2733		1.8460	3.0643	3.5175	2.4524	3.7714	4.5181	5.4638	4.8679	7.1015	6.2323	6.7128
H8	1.0832	2.1098	3.5011	4.4809	5.8844	6.9943	1.8460		2.4224	4.1114	3.7196	4.3650	4.6728	6.2520	6.0291	7.9530	6.9712	7.1678
H9	2.0840	1.0886	2.2031	2.8626	4.2833	5.3102	3.0643	2.4224		2.5489	3.0855	3.1827	2.6378	4.4577	4.8029	6.2819	5.5389	5.2416
H10	3.2032	2.1287	1.0973	2.1533	2.7679	4.1972	3.5175	4.1114	2.5489		1.7571	3.0554	2.5098	2.5386	3.0799	4.8709	4.7598	4.4272
H11	2.6393	2.1330	1.0944	2.1670	2.8046	4.2281	2.4524	3.7196	3.0855	1.7571		2.5077	3.0670	3.1238	2.5786	4.9078	4.4486	4.7885
H12	3.5503	2.7750	2.1584	1.0951	2.1595	2.7834	3.7714	4.3650	3.1827	3.0554	2.5077		1.7519	3.0602	2.5105	3.7865	2.6067	3.1443
H13	3.9629	2.7503	2.1621	1.0961	2.1567	2.7804	4.5181	4.6728	2.6378	2.5098	3.0670	1.7519		2.5065	3.0585	3.7834	3.1415	2.6041
H14	5.2922	4.1720	2.7844	2.1550	1.0955	2.1576	5.4638	6.2520	4.4577	2.5386	3.1238	3.0602	2.5065		1.7507	2.4992	3.0742	2.5224
H15	4.9941	4.1912	2.7832	2.1550	1.0954	2.1570	4.8679	6.0291	4.8029	3.0799	2.5786	2.5105	3.0585	1.7507		2.4979	2.5221	3.0738
H16	7.0207	6.0131	4.7365	3.5041	2.1796	1.0922	7.1015	7.9530	6.2819	4.8709	4.9078	3.7865	3.7834	2.4992	2.4979		1.7642	1.7642
H17	6.1283	5.2609	4.2538	2.8219	2.1773	1.0931	6.2323	6.9712	5.5389	4.7598	4.4486	2.6067	3.1415	3.0742	2.5221	1.7642		1.7637
H18	6.3767	5.2469	4.2556	2.8230	2.1775	1.0932	6.7128	7.1678	5.2416	4.4272	4.7885	3.1443	2.6041	2.5224	3.0738	1.7642	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	125.474	C1	C2	H9	118.791
C2	C1	H7	121.573	C2	C1	H8	121.708
C2	C3	C4	113.138	C2	C3	H10	109.085
C2	C3	H11	109.596	C3	C2	H9	115.732
C3	C4	C5	113.310	C3	C4	H12	109.018
C3	C4	H13	109.252	C4	C3	H10	108.492
C4	C3	H11	109.727	C4	C5	C6	113.212
C4	C5	H14	109.189	C4	C5	H15	109.194
C5	C4	H12	109.560	C5	C4	H13	109.282
C5	C6	H16	111.420	C5	C6	H17	111.178
C5	C6	H18	111.187	C6	C5	H14	109.477
C6	C5	H15	109.433	H7	C1	H8	116.718
H10	C3	H11	106.584	H12	C4	H13	106.171
H14	C5	H15	106.088	H16	C6	H17	107.663
H16	C6	H18	107.658	H17	C6	H18	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	C	-0.075
3	C	-0.225
4	C	-0.220
5	C	-0.181
6	C	-0.347
7	H	0.110
8	H	0.108
9	H	0.117
10	H	0.117
11	H	0.110
12	H	0.107
13	H	0.103
14	H	0.102
15	H	0.102
16	H	0.122
17	H	0.109
18	H	0.108

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

	x	y	z	Total
	-0.430	0.088	0.116	0.454
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.934	-0.941	-0.456
y	-0.941	-41.450	-1.188
z	-0.456	-1.188	-39.820

Traceless
	x	y	z
x	-1.299	-0.941	-0.456
y	-0.941	-0.573	-1.188
z	-0.456	-1.188	1.872

Polar
3z²-r²	3.744
x²-y²	-0.484
xy	-0.941
xz	-0.456
yz	-1.188

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

	x	y	z
x	13.955	-0.251	-1.039
y	-0.251	9.294	-0.278
z	-1.039	-0.278	9.712

<r²> (average value of r²) Å²

<r²>	286.579
(<r²>)^1/2	16.929

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

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

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