CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.782975
Energy at 298.15K	-235.795299
HF Energy	-235.782975
Nuclear repulsion energy	227.994032

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3110	16.40
2	A	3150	3028	4.43
3	A	3135	3014	26.09
4	A	3120	2999	34.13
5	A	3115	2994	49.32
6	A	3084	2965	45.77
7	A	3065	2947	2.60
8	A	3051	2933	5.70
9	A	3038	2921	37.89
10	A	3029	2913	55.63
11	A	3021	2904	0.70
12	A	3010	2894	13.46
13	A	1724	1657	12.04
14	A	1503	1445	4.65
15	A	1493	1435	5.86
16	A	1491	1433	1.27
17	A	1478	1421	0.44
18	A	1471	1414	2.34
19	A	1446	1390	0.99
20	A	1404	1350	1.75
21	A	1391	1337	0.59
22	A	1347	1295	0.90
23	A	1328	1277	0.72
24	A	1318	1267	0.08
25	A	1306	1256	0.36
26	A	1261	1213	4.83
27	A	1241	1193	0.08
28	A	1194	1148	0.40
29	A	1124	1080	2.18
30	A	1077	1035	0.15
31	A	1052	1011	8.43
32	A	1037	997	5.45
33	A	1031	991	1.07
34	A	946	909	15.99
35	A	939	903	19.02
36	A	919	884	1.85
37	A	905	870	1.41
38	A	791	760	0.94
39	A	731	702	3.79
40	A	653	627	8.60
41	A	452	434	1.28
42	A	356	343	0.05
43	A	349	335	0.42
44	A	244	235	0.00
45	A	173	166	0.02
46	A	124	120	0.06
47	A	89	85	0.02
48	A	73	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36254.3 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34854.9 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 B3PW91/6-31G(2df,p)

A	B	C
0.45443	0.04153	0.04077

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.080	-0.167	-0.436
C2	2.034	-0.211	0.383
C3	0.773	0.582	0.227
C4	-0.473	-0.301	0.083
C5	-1.769	0.500	-0.027
C6	-3.007	-0.380	-0.169
H7	3.095	0.484	-1.307
H8	3.964	-0.775	-0.270
H9	2.065	-0.882	1.243
H10	0.641	1.231	1.106
H11	0.860	1.247	-0.641
H12	-0.358	-0.942	-0.801
H13	-0.537	-0.982	0.943
H14	-1.873	1.142	0.858
H15	-1.702	1.181	-0.886
H16	-3.920	0.220	-0.245
H17	-2.947	-1.009	-1.064
H18	-3.120	-1.047	0.693

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3291	2.5147	3.5933	4.9120	6.0973	1.0874	1.0856	2.0880	3.2066	2.6409	3.5432	3.9561	5.2846	4.9890	7.0131	6.1178	6.3638
C2	1.3291		1.4979	2.5269	3.8910	5.0749	2.1125	2.1139	1.0911	2.1316	2.1343	2.7678	2.7425	4.1625	4.1845	6.0026	5.2483	5.2315
C3	2.5147	1.4979		1.5340	2.5562	3.9213	2.7842	3.5030	2.2009	1.1003	1.0972	2.1585	2.1622	2.7777	2.7795	4.7304	4.2470	4.2464
C4	3.5933	2.5269	1.5340		1.5276	2.5482	3.9083	4.4765	2.8508	2.1530	2.1671	1.0980	1.0990	2.1550	2.1553	3.5012	2.8173	2.8176
C5	4.9120	3.8910	2.5562	1.5276		1.5262	5.0292	5.8784	4.2691	2.7617	2.8008	2.1608	2.1575	1.0984	1.0982	2.1797	2.1772	2.1770
C6	6.0973	5.0749	3.9213	2.5482	1.5262		6.2672	6.9837	5.2895	4.1874	4.2221	2.7812	2.7748	2.1584	2.1580	1.0946	1.0957	1.0958
H7	1.0874	2.1125	2.7842	3.9083	5.0292	6.2672		1.8484	3.0703	3.5210	2.4540	3.7695	4.5167	5.4590	4.8653	7.0990	6.2279	6.7061
H8	1.0856	2.1139	3.5030	4.4765	5.8784	6.9837	1.8484		2.4302	4.1182	3.7238	4.3582	4.6666	6.2470	6.0261	7.9465	6.9607	7.1551
H9	2.0880	1.0911	2.2009	2.8508	4.2691	5.2895	3.0703	2.4302		2.5520	3.0881	3.1713	2.6218	4.4449	4.7940	6.2650	5.5193	5.2175
H10	3.2066	2.1316	1.1003	2.1530	2.7617	4.1874	3.5210	4.1182	2.5520		1.7601	3.0589	2.5128	2.5282	3.0757	4.8630	4.7540	4.4172
H11	2.6409	2.1343	1.0972	2.1671	2.8008	4.2221	2.4540	3.7238	3.0881	1.7601		2.5100	3.0707	3.1188	2.5742	4.9043	4.4450	4.7839
H12	3.5432	2.7678	2.1585	1.0980	2.1608	2.7812	3.7695	4.3582	3.1713	3.0589	2.5100		1.7539	3.0646	2.5138	3.7872	2.6029	3.1427
H13	3.9561	2.7425	2.1622	1.0990	2.1575	2.7748	4.5167	4.6666	2.6218	2.5128	3.0707	1.7539		2.5107	3.0628	3.7812	3.1361	2.5960
H14	5.2846	4.1625	2.7777	2.1550	1.0984	2.1584	5.4590	6.2470	4.4449	2.5282	3.1188	3.0646	2.5107		1.7531	2.5011	3.0780	2.5248
H15	4.9890	4.1845	2.7795	2.1553	1.0982	2.1580	4.8653	6.0261	4.7940	3.0757	2.5742	2.5138	3.0628	1.7531		2.5003	2.5252	3.0776
H16	7.0131	6.0026	4.7304	3.5012	2.1797	1.0946	7.0990	7.9465	6.2650	4.8630	4.9043	3.7872	3.7812	2.5011	2.5003		1.7682	1.7680
H17	6.1178	5.2483	4.2470	2.8173	2.1772	1.0957	6.2279	6.9607	5.5193	4.7540	4.4450	2.6029	3.1361	3.0780	2.5252	1.7682		1.7667
H18	6.3638	5.2315	4.2464	2.8176	2.1770	1.0958	6.7061	7.1551	5.2175	4.4172	4.7839	3.1427	2.5960	2.5248	3.0776	1.7680	1.7667

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	125.523	C1	C2	H9	118.924
C2	C1	H7	121.574	C2	C1	H8	121.866
C2	C3	C4	112.907	C2	C3	H10	109.297
C2	C3	H11	109.698	C3	C2	H9	115.548
C3	C4	C5	113.222	C3	C4	H12	109.067
C3	C4	H13	109.298	C4	C3	H10	108.506
C4	C3	H11	109.781	C4	C5	C6	113.121
C4	C5	H14	109.209	C4	C5	H15	109.246
C5	C4	H12	109.687	C5	C4	H13	109.367
C5	C6	H16	111.487	C5	C6	H17	111.215
C5	C6	H18	111.202	C6	C5	H14	109.568
C6	C5	H15	109.546	H7	C1	H8	116.560
H10	C3	H11	106.438	H12	C4	H13	105.941
H14	C5	H15	105.895	H16	C6	H17	107.660
H16	C6	H18	107.641	H17	C6	H18	107.441

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.001
3	C	-0.280
4	C	-0.212
5	C	-0.222
6	C	-0.444
7	H	0.127
8	H	0.134
9	H	0.113
10	H	0.129
11	H	0.124
12	H	0.127
13	H	0.119
14	H	0.121
15	H	0.122
16	H	0.136
17	H	0.138
18	H	0.137

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

	x	y	z	Total
	-0.395	0.066	0.112	0.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.404	-0.830	-0.405
y	-0.830	-39.787	-1.040
z	-0.405	-1.040	-38.473

Traceless
	x	y	z
x	-1.274	-0.830	-0.405
y	-0.830	-0.349	-1.040
z	-0.405	-1.040	1.622

Polar
3z²-r²	3.245
x²-y²	-0.617
xy	-0.830
xz	-0.405
yz	-1.040

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

	x	y	z
x	12.875	-0.427	-1.024
y	-0.427	8.242	-0.454
z	-1.024	-0.454	8.732

<r²> (average value of r²) Å²

<r²>	284.765
(<r²>)^1/2	16.875

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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