CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.586210
Energy at 298.15K	-235.598401
HF Energy	-235.586210
Nuclear repulsion energy	227.314469

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3107	16.32
2	A	3058	3023	5.71
3	A	3043	3009	25.35
4	A	3030	2996	34.72
5	A	3024	2990	48.82
6	A	2993	2959	43.03
7	A	2975	2941	3.51
8	A	2961	2928	15.89
9	A	2959	2925	32.91
10	A	2946	2913	53.43
11	A	2937	2904	1.20
12	A	2926	2894	12.26
13	A	1654	1636	20.39
14	A	1455	1439	8.04
15	A	1445	1429	7.44
16	A	1443	1426	1.69
17	A	1431	1415	0.58
18	A	1423	1407	2.70
19	A	1402	1386	0.98
20	A	1357	1342	2.40
21	A	1336	1321	0.74
22	A	1301	1286	0.73
23	A	1287	1273	0.73
24	A	1277	1263	0.14
25	A	1265	1251	0.48
26	A	1224	1210	1.89
27	A	1204	1190	0.12
28	A	1157	1144	0.36
29	A	1089	1077	2.67
30	A	1043	1031	0.14
31	A	1018	1007	7.50
32	A	1001	990	1.90
33	A	993	982	11.18
34	A	917	907	2.04
35	A	902	892	36.67
36	A	894	884	4.95
37	A	878	868	1.50
38	A	770	761	1.20
39	A	710	702	3.62
40	A	632	625	11.70
41	A	442	437	1.32
42	A	348	344	0.06
43	A	342	338	0.59
44	A	235	232	0.00
45	A	170	168	0.03
46	A	124	123	0.07
47	A	88	87	0.03
48	A	72	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35159.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 34765.3 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/aug-cc-pVTZ

A	B	C
0.45228	0.04129	0.04054

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.090	-0.164	-0.439
C2	2.039	-0.212	0.385
C3	0.775	0.579	0.229
C4	-0.476	-0.303	0.083
C5	-1.774	0.501	-0.023
C6	-3.015	-0.379	-0.173
H7	3.100	0.493	-1.312
H8	3.978	-0.774	-0.271
H9	2.075	-0.889	1.247
H10	0.642	1.227	1.114
H11	0.863	1.249	-0.642
H12	-0.363	-0.942	-0.808
H13	-0.540	-0.989	0.945
H14	-1.878	1.139	0.871
H15	-1.704	1.190	-0.881
H16	-3.931	0.224	-0.247
H17	-2.953	-1.003	-1.076
H18	-3.129	-1.055	0.688

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	2.5212	3.6066	4.9269	6.1153	1.0928	1.0906	2.0971	3.2159	2.6455	3.5593	3.9717	5.3005	5.0013	7.0349	6.1341	6.3834
C2	1.3361		1.4992	2.5345	3.9004	5.0880	2.1214	2.1228	1.0965	2.1348	2.1385	2.7799	2.7513	4.1719	4.1927	6.0197	5.2611	5.2456
C3	2.5212	1.4992		1.5377	2.5628	3.9307	2.7897	3.5129	2.2091	1.1052	1.1021	2.1650	2.1686	2.7868	2.7842	4.7440	4.2551	4.2578
C4	3.6066	2.5345	1.5377		1.5305	2.5537	3.9194	4.4929	2.8642	2.1571	2.1742	1.1027	1.1037	2.1601	2.1602	3.5111	2.8231	2.8239
C5	4.9269	3.9004	2.5628	1.5305		1.5293	5.0410	5.8971	4.2844	2.7665	2.8101	2.1658	2.1630	1.1030	1.1029	2.1868	2.1824	2.1826
C6	6.1153	5.0880	3.9307	2.5537	1.5293		6.2811	7.0057	5.3091	4.1964	4.2326	2.7850	2.7837	2.1650	2.1642	1.0991	1.1002	1.1002
H7	1.0928	2.1214	2.7897	3.9194	5.0410	6.2811		1.8606	3.0833	3.5304	2.4540	3.7822	4.5318	5.4734	4.8729	7.1163	6.2390	6.7229
H8	1.0906	2.1228	3.5129	4.4929	5.8971	7.0057	1.8606		2.4373	4.1302	3.7332	4.3779	4.6841	6.2658	6.0431	7.9725	6.9814	7.1778
H9	2.0971	1.0965	2.2091	2.8642	4.2844	5.3091	3.0833	2.4373		2.5595	3.0996	3.1892	2.6342	4.4583	4.8092	6.2884	5.5396	5.2369
H10	3.2159	2.1348	1.1052	2.1571	2.7665	4.1964	3.5304	4.1302	2.5595		1.7696	3.0680	2.5176	2.5327	3.0792	4.8755	4.7636	4.4285
H11	2.6455	2.1385	1.1021	2.1742	2.8101	4.2326	2.4540	3.7332	3.0996	1.7696		2.5169	3.0817	3.1329	2.5788	4.9188	4.4522	4.7977
H12	3.5593	2.7799	2.1650	1.1027	2.1658	2.7850	3.7822	4.3779	3.1892	3.0680	2.5169		1.7629	3.0735	2.5200	3.7957	2.6040	3.1472
H13	3.9717	2.7513	2.1686	1.1037	2.1630	2.7837	4.5318	4.6841	2.6342	2.5176	3.0817	1.7629		2.5145	3.0720	3.7937	3.1475	2.6029
H14	5.3005	4.1719	2.7868	2.1601	1.1030	2.1650	5.4734	6.2658	4.4583	2.5327	3.1329	3.0735	2.5145		1.7615	2.5107	3.0881	2.5321
H15	5.0013	4.1927	2.7842	2.1602	1.1029	2.1642	4.8729	6.0431	4.8092	3.0792	2.5788	2.5200	3.0720	1.7615		2.5094	2.5314	3.0876
H16	7.0349	6.0197	4.7440	3.5111	2.1868	1.0991	7.1163	7.9725	6.2884	4.8755	4.9188	3.7957	3.7937	2.5107	2.5094		1.7754	1.7755
H17	6.1341	5.2611	4.2551	2.8231	2.1824	1.1002	6.2390	6.9814	5.5396	4.7636	4.4522	2.6040	3.1475	3.0881	2.5314	1.7754		1.7741
H18	6.3834	5.2456	4.2578	2.8239	2.1826	1.1002	6.7229	7.1778	5.2369	4.4285	4.7977	3.1472	2.6029	2.5321	3.0876	1.7755	1.7741

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	125.442	C1	C2	H9	118.766
C2	C1	H7	121.389	C2	C1	H8	121.710
C2	C3	C4	113.134	C2	C3	H10	109.169
C2	C3	H11	109.639	C3	C2	H9	115.787
C3	C4	C5	113.283	C3	C4	H12	109.042
C3	C4	H13	109.271	C4	C3	H10	108.298
C4	C3	H11	109.791	C4	C5	C6	113.149
C4	C5	H14	109.140	C4	C5	H15	109.154
C5	C4	H12	109.598	C5	C4	H13	109.326
C5	C6	H16	111.563	C5	C6	H17	111.144
C5	C6	H18	111.152	C6	C5	H14	109.607
C6	C5	H15	109.552	H7	C1	H8	116.901
H10	C3	H11	106.589	H12	C4	H13	106.067
H14	C5	H15	105.987	H16	C6	H17	107.661
H16	C6	H18	107.663	H17	C6	H18	107.465

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.837
2	C	-0.241
3	C	0.009
4	C	-0.142
5	C	-0.162
6	C	-0.766
7	H	0.195
8	H	0.301
9	H	0.279
10	H	0.144
11	H	0.084
12	H	0.173
13	H	0.139
14	H	0.143
15	H	0.135
16	H	0.167
17	H	0.190
18	H	0.190

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

	x	y	z	Total
	-0.490	0.116	0.115	0.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.076	-0.874	-0.459
y	-0.874	-41.482	-1.133
z	-0.459	-1.133	-39.883

Traceless
	x	y	z
x	-1.394	-0.874	-0.459
y	-0.874	-0.503	-1.133
z	-0.459	-1.133	1.896

Polar
3z²-r²	3.793
x²-y²	-0.594
xy	-0.874
xz	-0.459
yz	-1.133

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

	x	y	z
x	15.556	-0.169	-0.821
y	-0.169	10.583	-0.169
z	-0.821	-0.169	10.556

<r²> (average value of r²) Å²

<r²>	287.233
(<r²>)^1/2	16.948

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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