CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-235.580655
Energy at 298.15K	-235.592866
HF Energy	-235.580655
Nuclear repulsion energy	227.127337

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3113	16.57
2	A	3064	3029	5.68
3	A	3049	3014	27.21
4	A	3038	3003	35.91
5	A	3032	2998	51.95
6	A	3002	2968	44.14
7	A	2983	2949	3.29
8	A	2970	2936	10.12
9	A	2964	2930	39.22
10	A	2953	2920	53.76
11	A	2944	2910	0.78
12	A	2934	2900	12.57
13	A	1659	1640	17.93
14	A	1462	1445	9.44
15	A	1451	1435	8.27
16	A	1449	1433	2.18
17	A	1438	1421	0.53
18	A	1430	1414	2.93
19	A	1406	1390	1.21
20	A	1364	1349	3.53
21	A	1342	1327	0.67
22	A	1306	1291	0.75
23	A	1292	1277	0.85
24	A	1282	1267	0.12
25	A	1270	1256	0.54
26	A	1228	1214	1.26
27	A	1207	1194	0.17
28	A	1160	1147	0.45
29	A	1092	1079	3.08
30	A	1045	1033	0.16
31	A	1021	1010	7.27
32	A	1003	991	1.04
33	A	992	981	13.05
34	A	919	909	1.91
35	A	901	891	24.66
36	A	898	887	20.10
37	A	881	871	1.89
38	A	776	767	1.33
39	A	718	710	3.50
40	A	632	625	12.44
41	A	446	441	1.20
42	A	349	345	0.06
43	A	345	341	0.64
44	A	239	236	0.00
45	A	171	169	0.04
46	A	125	123	0.08
47	A	88	87	0.02
48	A	73	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35269.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34867.5 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/TZVP

A	B	C
0.45078	0.04123	0.04049

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.091	-0.167	-0.440
C2	2.041	-0.211	0.386
C3	0.776	0.581	0.229
C4	-0.476	-0.303	0.085
C5	-1.775	0.501	-0.025
C6	-3.018	-0.380	-0.172
H7	3.099	0.486	-1.318
H8	3.981	-0.776	-0.272
H9	2.078	-0.883	1.253
H10	0.643	1.233	1.113
H11	0.864	1.249	-0.644
H12	-0.361	-0.945	-0.805
H13	-0.541	-0.986	0.950
H14	-1.880	1.144	0.866
H15	-1.705	1.187	-0.888
H16	-3.934	0.223	-0.249
H17	-2.955	-1.010	-1.073
H18	-3.133	-1.052	0.694

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3370	2.5230	3.6077	4.9293	6.1183	1.0937	1.0916	2.0995	3.2190	2.6475	3.5580	3.9747	5.3043	5.0036	7.0386	6.1370	6.3879
C2	1.3370		1.5006	2.5365	3.9039	5.0922	2.1235	2.1250	1.0976	2.1367	2.1404	2.7806	2.7546	4.1761	4.1966	6.0247	5.2656	5.2509
C3	2.5230	1.5006		1.5390	2.5652	3.9341	2.7923	3.5161	2.2107	1.1061	1.1031	2.1664	2.1705	2.7889	2.7877	4.7480	4.2596	4.2617
C4	3.6077	2.5365	1.5390		1.5320	2.5560	3.9203	4.4958	2.8674	2.1599	2.1756	1.1036	1.1046	2.1621	2.1622	3.5141	2.8259	2.8271
C5	4.9293	3.9039	2.5652	1.5320		1.5305	5.0428	5.9012	4.2890	2.7710	2.8115	2.1677	2.1646	1.1040	1.1038	2.1884	2.1844	2.1846
C6	6.1183	5.0922	3.9341	2.5560	1.5305		6.2834	7.0104	5.3146	4.2014	4.2358	2.7885	2.7851	2.1666	2.1658	1.1001	1.1011	1.1012
H7	1.0937	2.1235	2.7923	3.9203	5.0428	6.2834		1.8615	3.0867	3.5349	2.4565	3.7802	4.5347	5.4766	4.8742	7.1189	6.2409	6.7268
H8	1.0916	2.1250	3.5161	4.4958	5.9012	7.0104	1.8615		2.4410	4.1343	3.7363	4.3783	4.6891	6.2714	6.0468	7.9779	6.9857	7.1842
H9	2.0995	1.0976	2.2107	2.8674	4.2890	5.3146	3.0867	2.4410		2.5602	3.1020	3.1920	2.6385	4.4634	4.8144	6.2948	5.5454	5.2432
H10	3.2190	2.1367	1.1061	2.1599	2.7710	4.2014	3.5349	4.1343	2.5602		1.7708	3.0710	2.5202	2.5367	3.0854	4.8812	4.7696	4.4331
H11	2.6475	2.1404	1.1031	2.1756	2.8115	4.2358	2.4565	3.7363	3.1020	1.7708		2.5187	3.0842	3.1335	2.5809	4.9220	4.4571	4.8016
H12	3.5580	2.7806	2.1664	1.1036	2.1677	2.7885	3.7802	4.3783	3.1920	3.0710	2.5187		1.7647	3.0763	2.5215	3.7997	2.6078	3.1523
H13	3.9747	2.7546	2.1705	1.1046	2.1646	2.7851	4.5347	4.6891	2.6385	2.5202	3.0842	1.7647		2.5169	3.0745	3.7963	3.1491	2.6050
H14	5.3043	4.1761	2.7889	2.1621	1.1040	2.1666	5.4766	6.2714	4.4634	2.5367	3.1335	3.0763	2.5169		1.7633	2.5124	3.0907	2.5339
H15	5.0036	4.1966	2.7877	2.1622	1.1038	2.1658	4.8742	6.0468	4.8144	3.0854	2.5809	2.5215	3.0745	1.7633		2.5108	2.5336	3.0903
H16	7.0386	6.0247	4.7480	3.5141	2.1884	1.1001	7.1189	7.9779	6.2948	4.8812	4.9220	3.7997	3.7963	2.5124	2.5108		1.7767	1.7768
H17	6.1370	5.2656	4.2596	2.8259	2.1844	1.1011	6.2409	6.9857	5.5454	4.7696	4.4571	2.6078	3.1491	3.0907	2.5336	1.7767		1.7758
H18	6.3879	5.2509	4.2617	2.8271	2.1846	1.1012	6.7268	7.1842	5.2432	4.4331	4.8016	3.1523	2.6050	2.5339	3.0903	1.7768	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	125.423	C1	C2	H9	118.833
C2	C1	H7	121.436	C2	C1	H8	121.750
C2	C3	C4	113.115	C2	C3	H10	109.167
C2	C3	H11	109.642	C3	C2	H9	115.739
C3	C4	C5	113.296	C3	C4	H12	109.014
C3	C4	H13	109.279	C4	C3	H10	108.376
C4	C3	H11	109.760	C4	C5	C6	113.157
C4	C5	H14	109.140	C4	C5	H15	109.158
C5	C4	H12	109.601	C5	C4	H13	109.300
C5	C6	H16	111.543	C5	C6	H17	111.164
C5	C6	H18	111.176	C6	C5	H14	109.591
C6	C5	H15	109.538	H7	C1	H8	116.814
H10	C3	H11	106.561	H12	C4	H13	106.097
H14	C5	H15	106.006	H16	C6	H17	107.642
H16	C6	H18	107.642	H17	C6	H18	107.481

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.270
2	C	-0.069
3	C	-0.219
4	C	-0.252
5	C	-0.194
6	C	-0.358
7	H	0.111
8	H	0.109
9	H	0.114
10	H	0.119
11	H	0.112
12	H	0.112
13	H	0.109
14	H	0.108
15	H	0.109
16	H	0.128
17	H	0.115
18	H	0.114

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

	x	y	z	Total
	-0.461	0.089	0.118	0.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.819	-0.946	-0.437
y	-0.946	-41.390	-1.187
z	-0.437	-1.187	-39.811

Traceless
	x	y	z
x	-1.219	-0.946	-0.437
y	-0.946	-0.574	-1.187
z	-0.437	-1.187	1.793

Polar
3z²-r²	3.587
x²-y²	-0.430
xy	-0.946
xz	-0.437
yz	-1.187

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

	x	y	z
x	14.576	-0.292	-1.026
y	-0.292	9.593	-0.309
z	-1.026	-0.309	9.965

<r²> (average value of r²) Å²

<r²>	287.523
(<r²>)^1/2	16.957

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/TZVP

States and conformations

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