CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-234.487081
Energy at 298.15K	-234.499496
HF Energy	-234.487081
Nuclear repulsion energy	227.361583

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3106	18.18
2	A	3156	3028	4.24
3	A	3145	3017	24.35
4	A	3126	2999	59.12
5	A	3124	2997	32.90
6	A	3106	2980	15.64
7	A	3084	2959	2.08
8	A	3071	2947	5.81
9	A	3051	2927	59.77
10	A	3048	2925	14.26
11	A	3041	2918	0.38
12	A	3032	2909	11.51
13	A	1721	1651	10.09
14	A	1564	1500	8.70
15	A	1560	1497	10.03
16	A	1549	1486	6.23
17	A	1538	1475	0.26
18	A	1529	1467	3.01
19	A	1500	1439	1.61
20	A	1455	1396	7.20
21	A	1396	1339	0.96
22	A	1377	1321	0.77
23	A	1369	1314	0.55
24	A	1359	1304	0.11
25	A	1347	1292	0.43
26	A	1311	1258	0.33
27	A	1281	1229	0.61
28	A	1218	1169	0.54
29	A	1144	1097	6.55
30	A	1084	1040	9.47
31	A	1059	1016	0.67
32	A	1047	1004	10.75
33	A	1016	975	0.71
34	A	972	933	43.85
35	A	959	920	17.15
36	A	948	910	3.96
37	A	909	872	2.42
38	A	819	785	1.49
39	A	749	719	6.66
40	A	658	631	14.68
41	A	467	448	1.06
42	A	363	349	0.64
43	A	362	347	0.07
44	A	245	235	0.00
45	A	179	172	0.01
46	A	124	119	0.09
47	A	88	84	0.01
48	A	71	68	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36777.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35284.0 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 B3PW91/3-21G*

A	B	C
0.44016	0.04158	0.04078

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.070	-0.199	-0.440
C2	2.037	-0.194	0.401
C3	0.778	0.612	0.214
C4	-0.469	-0.296	0.095
C5	-1.772	0.510	-0.051
C6	-3.007	-0.403	-0.155
H7	3.074	0.412	-1.340
H8	3.952	-0.809	-0.263
H9	2.065	-0.820	1.294
H10	0.639	1.285	1.074
H11	0.863	1.236	-0.686
H12	-0.346	-0.959	-0.772
H13	-0.538	-0.936	0.987
H14	-1.880	1.181	0.813
H15	-1.705	1.144	-0.947
H16	-3.926	0.184	-0.261
H17	-2.922	-1.067	-1.024
H18	-3.099	-1.027	0.743

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3320	2.5184	3.5814	4.9098	6.0871	1.0878	1.0864	2.0982	3.2263	2.6441	3.5155	3.9495	5.2900	4.9870	7.0097	6.0832	6.3365
C2	1.3320		1.5072	2.5274	3.9005	5.0788	2.1147	2.1175	1.0910	2.1442	2.1456	2.7641	2.7432	4.1723	4.1971	6.0123	5.2335	5.2151
C3	2.5184	1.5072		1.5470	2.5655	3.9351	2.7798	3.5103	2.2079	1.1013	1.0982	2.1681	2.1732	2.7833	2.7920	4.7471	4.2472	4.2420
C4	3.5814	2.5274	1.5470		1.5394	2.5518	3.8878	4.4650	2.8523	2.1647	2.1755	1.0985	1.0999	2.1651	2.1653	3.5084	2.8041	2.8054
C5	4.9098	3.9005	2.5655	1.5394		1.5390	5.0154	5.8778	4.2786	2.7711	2.8062	2.1710	2.1668	1.0994	1.0991	2.1888	2.1811	2.1806
C6	6.0871	5.0788	3.9351	2.5518	1.5390		6.2482	6.9708	5.2912	4.2008	4.2360	2.7874	2.7721	2.1713	2.1713	1.0966	1.0972	1.0972
H7	1.0878	2.1147	2.7798	3.8878	5.0154	6.2482		1.8498	3.0778	3.5385	2.4482	3.7276	4.5029	5.4562	4.8509	7.0866	6.1837	6.6721
H8	1.0864	2.1175	3.5103	4.4650	5.8778	6.9708	1.8498		2.4460	4.1414	3.7282	4.3300	4.6618	6.2554	6.0237	7.9404	6.9204	7.1257
H9	2.0982	1.0910	2.2079	2.8523	4.2786	5.2912	3.0778	2.4460		2.5524	3.0968	3.1783	2.6235	4.4498	4.8060	6.2711	5.5053	5.1981
H10	3.2263	2.1442	1.1013	2.1647	2.7711	4.2008	3.5385	4.1414	2.5524		1.7749	3.0680	2.5146	2.5344	3.0981	4.8818	4.7554	4.4075
H11	2.6441	2.1456	1.0982	2.1755	2.8062	4.2360	2.4482	3.7282	3.0968	1.7749		2.5072	3.0787	3.1268	2.5835	4.9222	4.4439	4.7816
H12	3.5155	2.7641	2.1681	1.0985	2.1710	2.7874	3.7276	4.3300	3.1783	3.0680	2.5072		1.7702	3.0734	2.5104	3.7934	2.5909	3.1436
H13	3.9495	2.7432	2.1732	1.0999	2.1668	2.7721	4.5029	4.6618	2.6235	2.5146	3.0787	1.7702		2.5125	3.0711	3.7811	3.1223	2.5750
H14	5.2900	4.1723	2.7833	2.1651	1.0994	2.1713	5.4562	6.2554	4.4498	2.5344	3.1268	3.0734	2.5125		1.7691	2.5166	3.0846	2.5228
H15	4.9870	4.1971	2.7920	2.1653	1.0991	2.1713	4.8509	6.0237	4.8060	3.0981	2.5835	2.5104	3.0711	1.7691		2.5150	2.5253	3.0842
H16	7.0097	6.0123	4.7471	3.5084	2.1888	1.0966	7.0866	7.9404	6.2711	4.8818	4.9222	3.7934	3.7811	2.5166	2.5150		1.7771	1.7772
H17	6.0832	5.2335	4.2472	2.8041	2.1811	1.0972	6.1837	6.9204	5.5053	4.7554	4.4439	2.5909	3.1223	3.0846	2.5253	1.7771		1.7763
H18	6.3365	5.2151	4.2420	2.8054	2.1806	1.0972	6.6721	7.1257	5.1981	4.4075	4.7816	3.1436	2.5750	2.5228	3.0842	1.7772	1.7763

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	124.893	C1	C2	H9	119.654
C2	C1	H7	121.503	C2	C1	H8	121.901
C2	C3	C4	111.683	C2	C3	H10	109.597
C2	C3	H11	109.886	C3	C2	H9	115.446
C3	C4	C5	112.455	C3	C4	H12	108.902
C3	C4	H13	109.218	C4	C3	H10	108.483
C4	C3	H11	109.494	C4	C5	C6	111.978
C4	C5	H14	109.132	C4	C5	H15	109.163
C5	C4	H12	109.639	C5	C4	H13	109.232
C5	C6	H16	111.183	C5	C6	H17	110.539
C5	C6	H18	110.499	C6	C5	H14	109.636
C6	C5	H15	109.650	H7	C1	H8	116.596
H10	C3	H11	107.598	H12	C4	H13	107.257
H14	C5	H15	107.159	H16	C6	H17	108.210
H16	C6	H18	108.212	H17	C6	H18	108.095

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.423
2	C	-0.174
3	C	-0.476
4	C	-0.398
5	C	-0.430
6	C	-0.615
7	H	0.200
8	H	0.205
9	H	0.206
10	H	0.222
11	H	0.215
12	H	0.218
13	H	0.207
14	H	0.209
15	H	0.210
16	H	0.208
17	H	0.209
18	H	0.207

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

	x	y	z	Total
	-0.369	0.030	0.082	0.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.272	-0.987	-0.558
y	-0.987	-40.310	-1.168
z	-0.558	-1.168	-38.769

Traceless
	x	y	z
x	-0.733	-0.987	-0.558
y	-0.987	-0.790	-1.168
z	-0.558	-1.168	1.522

Polar
3z²-r²	3.044
x²-y²	0.038
xy	-0.987
xz	-0.558
yz	-1.168

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

	x	y	z
x	11.674	-0.617	-1.150
y	-0.617	7.251	-0.526
z	-1.150	-0.526	8.089

<r²> (average value of r²) Å²

<r²>	284.996
(<r²>)^1/2	16.882

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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