CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-233.021454
Energy at 298.15K	-233.033451
HF Energy	-233.021454
Nuclear repulsion energy	224.889327

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3160	0.30
2	A	3480	3105	4.53
3	A	3478	3104	2.62
4	A	3453	3082	7.06
5	A	3441	3070	1.30
6	A	3434	3065	1.29
7	A	3428	3059	1.08
8	A	3390	3025	15.26
9	A	3342	2982	10.59
10	A	3333	2974	0.04
11	A	3320	2963	1.73
12	A	3310	2954	3.14
13	A	1856	1657	2.29
14	A	1700	1517	2.45
15	A	1690	1508	3.49
16	A	1686	1504	0.48
17	A	1670	1490	0.52
18	A	1658	1480	1.13
19	A	1581	1411	0.58
20	A	1578	1409	0.59
21	A	1540	1374	0.81
22	A	1479	1320	0.85
23	A	1434	1280	0.07
24	A	1418	1265	0.03
25	A	1413	1261	0.10
26	A	1379	1231	13.52
27	A	1353	1207	0.40
28	A	1283	1145	0.16
29	A	1213	1082	2.22
30	A	1142	1019	0.04
31	A	1131	1010	3.09
32	A	1113	993	2.99
33	A	1103	984	1.26
34	A	1014	905	2.74
35	A	997	890	17.94
36	A	991	884	1.09
37	A	975	870	1.93
38	A	861	768	0.41
39	A	785	700	7.04
40	A	675	602	5.41
41	A	467	416	0.85
42	A	366	327	0.15
43	A	363	324	0.06
44	A	234	209	0.00
45	A	175	157	0.05
46	A	120	107	0.03
47	A	86	77	0.01
48	A	67	60	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39771.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 35492.2 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 B3LYP/STO-3G

A	B	C
0.43813	0.04040	0.03965

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.114	-0.165	-0.448
C2	2.074	-0.222	0.389
C3	0.785	0.597	0.239
C4	-0.479	-0.316	0.088
C5	-1.794	0.515	-0.031
C6	-3.053	-0.389	-0.172
H7	3.117	0.496	-1.323
H8	4.013	-0.774	-0.299
H9	2.105	-0.899	1.257
H10	0.652	1.238	1.132
H11	0.868	1.262	-0.638
H12	-0.364	-0.952	-0.807
H13	-0.547	-0.987	0.962
H14	-1.901	1.155	0.862
H15	-1.723	1.184	-0.907
H16	-3.962	0.226	-0.256
H17	-2.979	-1.021	-1.070
H18	-3.159	-1.047	0.704

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3363	2.5451	3.6354	4.9723	6.1766	1.0967	1.0963	2.1128	3.2439	2.6674	3.5833	4.0086	5.3489	5.0427	7.0895	6.1837	6.4386
C2	1.3363		1.5349	2.5719	3.9599	5.1598	2.1298	2.1302	1.1010	2.1688	2.1704	2.8113	2.7901	4.2336	4.2515	6.0870	5.3194	5.3070
C3	2.5451	1.5349		1.5665	2.5943	3.9834	2.8090	3.5484	2.2399	1.1067	1.1033	2.1940	2.1930	2.8133	2.8192	4.7873	4.3010	4.2982
C4	3.6354	2.5719	1.5665		1.5606	2.5881	3.9474	4.5315	2.8946	2.1871	2.1978	1.1039	1.1041	2.1882	2.1885	3.5422	2.8442	2.8457
C5	4.9723	3.9599	2.5943	1.5606		1.5559	5.0784	5.9545	4.3425	2.8035	2.8306	2.1910	2.1905	1.1041	1.1041	2.1990	2.2007	2.2006
C6	6.1766	5.1598	3.9834	2.5881	1.5559		6.3383	7.0772	5.3757	4.2512	4.2792	2.8197	2.8145	2.1863	2.1862	1.1009	1.1008	1.1008
H7	1.0967	2.1298	2.8090	3.9474	5.0784	6.3383		1.8617	3.1029	3.5571	2.4727	3.8052	4.5664	5.5131	4.9069	7.1646	6.2869	6.7737
H8	1.0963	2.1302	3.5484	4.5315	5.9545	7.0772	1.8617		2.4651	4.1699	3.7617	4.4096	4.7362	6.3284	6.0918	8.0378	7.0385	7.2471
H9	2.1128	1.1010	2.2399	2.8946	4.3425	5.3757	3.1029	2.4651		2.5866	3.1286	3.2176	2.6697	4.5192	4.8655	6.3529	5.5920	5.2948
H10	3.2439	2.1688	1.1067	2.1871	2.8035	4.2512	3.5571	4.1699	2.5866		1.7833	3.0961	2.5336	2.5692	3.1309	4.9240	4.8101	4.4642
H11	2.6674	2.1704	1.1033	2.1978	2.8306	4.2792	2.4727	3.7617	3.1286	1.7833		2.5387	3.1019	3.1513	2.6064	4.9549	4.4938	4.8319
H12	3.5833	2.8113	2.1940	1.1039	2.1910	2.8197	3.8052	4.4096	3.2176	3.0961	2.5387		1.7788	3.0969	2.5341	3.8264	2.6293	3.1792
H13	4.0086	2.7901	2.1930	1.1041	2.1905	2.8145	4.5664	4.7362	2.6697	2.5336	3.1019	1.7788		2.5367	3.0968	3.8232	3.1692	2.6253
H14	5.3489	4.2336	2.8133	2.1882	1.1041	2.1863	5.5131	6.3284	4.5192	2.5692	3.1513	3.0969	2.5367		1.7778	2.5223	3.1035	2.5409
H15	5.0427	4.2515	2.8192	2.1885	1.1041	2.1862	4.9069	6.0918	4.8655	3.1309	2.6064	2.5341	3.0968	1.7778		2.5208	2.5426	3.1034
H16	7.0895	6.0870	4.7873	3.5422	2.1990	1.1009	7.1646	8.0378	6.3529	4.9240	4.9549	3.8264	3.8232	2.5223	2.5208		1.7845	1.7846
H17	6.1837	5.3194	4.3010	2.8442	2.2007	1.1008	6.2869	7.0385	5.5920	4.8101	4.4938	2.6293	3.1692	3.1035	2.5426	1.7845		1.7837
H18	6.4386	5.3070	4.2982	2.8457	2.2006	1.1008	6.7737	7.2471	5.2948	4.4642	4.8319	3.1792	2.6253	2.5409	3.1034	1.7846	1.7837

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	124.715	C1	C2	H9	119.893
C2	C1	H7	121.874	C2	C1	H8	121.943
C2	C3	C4	112.044	C2	C3	H10	109.307
C2	C3	H11	109.625	C3	C2	H9	115.391
C3	C4	C5	112.120	C3	C4	H12	109.264
C3	C4	H13	109.178	C4	C3	H10	108.576
C4	C3	H11	109.589	C4	C5	C6	112.289
C4	C5	H14	109.205	C4	C5	H15	109.229
C5	C4	H12	109.437	C5	C4	H13	109.383
C5	C6	H16	110.555	C5	C6	H17	110.694
C5	C6	H18	110.688	C6	C5	H14	109.375
C6	C5	H15	109.377	H7	C1	H8	116.183
H10	C3	H11	107.591	H12	C4	H13	107.341
H14	C5	H15	107.234	H16	C6	H17	108.293
H16	C6	H18	108.298	H17	C6	H18	108.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	C	-0.072
3	C	-0.136
4	C	-0.127
5	C	-0.127
6	C	-0.218
7	H	0.071
8	H	0.073
9	H	0.070
10	H	0.074
11	H	0.073
12	H	0.070
13	H	0.067
14	H	0.067
15	H	0.068
16	H	0.072
17	H	0.071
18	H	0.071

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

	x	y	z	Total
	-0.322	0.051	0.077	0.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.012	-0.507	-0.270
y	-0.507	-37.267	-0.698
z	-0.270	-0.698	-36.518

Traceless
	x	y	z
x	-1.119	-0.507	-0.270
y	-0.507	-0.002	-0.698
z	-0.270	-0.698	1.121

Polar
3z²-r²	2.242
x²-y²	-0.745
xy	-0.507
xz	-0.270
yz	-0.698

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

	x	y	z
x	6.852	-0.382	-0.866
y	-0.382	4.020	-0.412
z	-0.866	-0.412	4.619

<r²> (average value of r²) Å²

<r²>	290.473
(<r²>)^1/2	17.043

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

using model chemistry: B3LYP/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: B3LYP/STO-3G

States and conformations

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