CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-232.837229
Energy at 298.15K	-232.849017
HF Energy	-232.837229
Nuclear repulsion energy	222.985070

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3178	1.08
2	A	3373	3120	7.03
3	A	3370	3118	4.25
4	A	3344	3094	10.25
5	A	3331	3082	2.25
6	A	3324	3076	1.17
7	A	3317	3069	0.84
8	A	3287	3041	10.01
9	A	3236	2994	14.05
10	A	3226	2985	0.06
11	A	3211	2971	2.56
12	A	3208	2968	4.19
13	A	1780	1647	2.48
14	A	1656	1532	2.08
15	A	1647	1524	3.26
16	A	1640	1518	0.40
17	A	1624	1502	0.47
18	A	1611	1491	1.01
19	A	1536	1421	0.82
20	A	1531	1417	0.61
21	A	1480	1370	0.71
22	A	1430	1323	1.15
23	A	1392	1288	0.07
24	A	1378	1275	0.07
25	A	1372	1269	0.14
26	A	1338	1238	15.61
27	A	1312	1214	0.40
28	A	1242	1149	0.16
29	A	1171	1083	2.34
30	A	1096	1014	2.45
31	A	1091	1009	0.43
32	A	1071	991	4.26
33	A	1052	973	0.91
34	A	981	908	2.39
35	A	960	888	0.29
36	A	942	872	18.40
37	A	937	867	1.68
38	A	836	774	0.38
39	A	763	706	7.08
40	A	648	599	5.49
41	A	452	418	0.94
42	A	355	328	0.16
43	A	350	324	0.05
44	A	228	211	0.00
45	A	171	158	0.04
46	A	116	108	0.03
47	A	83	77	0.01
48	A	66	61	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38499.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35619.9 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 BLYP/STO-3G

A	B	C
0.43106	0.03969	0.03896

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.141	-0.170	-0.452
C2	2.092	-0.220	0.394
C3	0.793	0.604	0.238
C4	-0.483	-0.319	0.089
C5	-1.810	0.519	-0.034
C6	-3.080	-0.393	-0.171
H7	3.145	0.488	-1.339
H8	4.047	-0.783	-0.296
H9	2.124	-0.895	1.274
H10	0.658	1.252	1.135
H11	0.877	1.270	-0.648
H12	-0.366	-0.962	-0.811
H13	-0.551	-0.992	0.972
H14	-1.918	1.167	0.863
H15	-1.740	1.188	-0.919
H16	-3.995	0.227	-0.258
H17	-3.008	-1.033	-1.073
H18	-3.188	-1.051	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3492	2.5671	3.6672	5.0168	6.2320	1.1046	1.1042	2.1305	3.2729	2.6908	3.6133	4.0418	5.3960	5.0887	7.1505	6.2403	6.4962
C2	1.3492		1.5462	2.5945	3.9946	5.2059	2.1484	2.1481	1.1091	2.1849	2.1871	2.8361	2.8131	4.2690	4.2890	6.1385	5.3686	5.3547
C3	2.5671	1.5462		1.5816	2.6190	4.0206	2.8340	3.5769	2.2567	1.1152	1.1115	2.2125	2.2117	2.8388	2.8458	4.8289	4.3414	4.3380
C4	3.6672	2.5945	1.5816		1.5745	2.6117	3.9810	4.5693	2.9212	2.2053	2.2168	1.1120	1.1123	2.2064	2.2067	3.5719	2.8701	2.8719
C5	5.0168	3.9946	2.6190	1.5745		1.5692	5.1243	6.0056	4.3808	2.8278	2.8568	2.2094	2.2088	1.1123	1.1122	2.2158	2.2188	2.2186
C6	6.2320	5.2059	4.0206	2.6117	1.5692		6.3946	7.1389	5.4251	4.2879	4.3184	2.8461	2.8396	2.2034	2.2034	1.1089	1.1087	1.1087
H7	1.1046	2.1484	2.8340	3.9810	5.1243	6.3946		1.8751	3.1277	3.5908	2.4966	3.8348	4.6032	5.5629	4.9529	7.2264	6.3433	6.8332
H8	1.1042	2.1481	3.5769	4.5693	6.0056	7.1389	1.8751		2.4846	4.2041	3.7928	4.4463	4.7739	6.3816	6.1452	8.1055	7.1016	7.3102
H9	2.1305	1.1091	2.2567	2.9212	4.3808	5.4251	3.1277	2.4846		2.6037	3.1523	3.2487	2.6942	4.5565	4.9078	6.4078	5.6454	5.3445
H10	3.2729	2.1849	1.1152	2.2053	2.8278	4.2879	3.5908	4.2041	2.6037		1.7972	3.1204	2.5538	2.5915	3.1583	4.9641	4.8516	4.5026
H11	2.6908	2.1871	1.1115	2.2168	2.8568	4.3184	2.4966	3.7928	3.1523	1.7972		2.5592	3.1268	3.1790	2.6322	4.9976	4.5357	4.8750
H12	3.6133	2.8361	2.2125	1.1120	2.2094	2.8461	3.8348	4.4463	3.2487	3.1204	2.5592		1.7926	3.1216	2.5542	3.8592	2.6558	3.2092
H13	4.0418	2.8131	2.2117	1.1123	2.2088	2.8396	4.6032	4.7739	2.6942	2.5538	3.1268	1.7926		2.5576	3.1214	3.8552	3.1970	2.6505
H14	5.3960	4.2690	2.8388	2.2064	1.1123	2.2034	5.5629	6.3816	4.5565	2.5915	3.1790	3.1216	2.5576		1.7913	2.5408	3.1275	2.5605
H15	5.0887	4.2890	2.8458	2.2067	1.1122	2.2034	4.9529	6.1452	4.9078	3.1583	2.6322	2.5542	3.1214	1.7913		2.5390	2.5625	3.1272
H16	7.1505	6.1385	4.8289	3.5719	2.2158	1.1089	7.2264	8.1055	6.4078	4.9641	4.9976	3.8592	3.8552	2.5408	2.5390		1.7974	1.7975
H17	6.2403	5.3686	4.3414	2.8701	2.2188	1.1087	6.3433	7.1016	5.6454	4.8516	4.5357	2.6558	3.1970	3.1275	2.5625	1.7974		1.7968
H18	6.4962	5.3547	4.3380	2.8719	2.2186	1.1087	6.8332	7.3102	5.3445	4.5026	4.8750	3.2092	2.6505	2.5605	3.1272	1.7975	1.7968

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	124.758	C1	C2	H9	119.828
C2	C1	H7	121.899	C2	C1	H8	121.905
C2	C3	C4	112.085	C2	C3	H10	109.293
C2	C3	H11	109.676	C3	C2	H9	115.412
C3	C4	C5	112.159	C3	C4	H12	109.207
C3	C4	H13	109.131	C4	C3	H10	108.479
C4	C3	H11	109.564	C4	C5	C6	112.358
C4	C5	H14	109.199	C4	C5	H15	109.227
C5	C4	H12	109.444	C5	C4	H13	109.383
C5	C6	H16	110.479	C5	C6	H17	110.722
C5	C6	H18	110.710	C6	C5	H14	109.326
C6	C5	H15	109.329	H7	C1	H8	116.195
H10	C3	H11	107.633	H12	C4	H13	107.398
H14	C5	H15	107.270	H16	C6	H17	108.292
H16	C6	H18	108.298	H17	C6	H18	108.252

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.162
2	C	-0.072
3	C	-0.133
4	C	-0.124
5	C	-0.125
6	C	-0.212
7	H	0.069
8	H	0.071
9	H	0.068
10	H	0.072
11	H	0.071
12	H	0.068
13	H	0.066
14	H	0.066
15	H	0.066
16	H	0.070
17	H	0.070
18	H	0.069

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

	x	y	z	Total
	-0.341	0.056	0.073	0.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.949	-0.505	-0.276
y	-0.505	-37.258	-0.698
z	-0.276	-0.698	-36.511

Traceless
	x	y	z
x	-1.065	-0.505	-0.276
y	-0.505	-0.028	-0.698
z	-0.276	-0.698	1.093

Polar
3z²-r²	2.186
x²-y²	-0.691
xy	-0.505
xz	-0.276
yz	-0.698

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

	x	y	z
x	7.199	-0.405	-0.852
y	-0.405	4.115	-0.409
z	-0.852	-0.409	4.701

<r²> (average value of r²) Å²

<r²>	295.197
(<r²>)^1/2	17.181

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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