CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.571294
Energy at 298.15K	-234.583729
HF Energy	-234.571294
Nuclear repulsion energy	226.908210

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3114	20.64
2	A	3150	3040	4.58
3	A	3137	3027	25.44
4	A	3113	3003	68.52
5	A	3110	3001	36.92
6	A	3093	2984	16.54
7	A	3071	2964	3.57
8	A	3059	2952	9.04
9	A	3046	2939	42.62
10	A	3042	2935	29.81
11	A	3034	2928	0.38
12	A	3024	2918	12.84
13	A	1718	1658	9.17
14	A	1572	1517	7.02
15	A	1567	1512	8.16
16	A	1559	1504	3.51
17	A	1547	1492	0.26
18	A	1538	1484	2.32
19	A	1508	1455	1.19
20	A	1462	1411	4.39
21	A	1400	1351	1.04
22	A	1383	1335	0.80
23	A	1373	1325	0.53
24	A	1363	1315	0.08
25	A	1350	1303	0.41
26	A	1318	1272	0.19
27	A	1285	1240	0.37
28	A	1221	1178	0.44
29	A	1142	1102	4.91
30	A	1085	1047	7.87
31	A	1049	1012	9.01
32	A	1040	1004	1.15
33	A	1000	965	0.36
34	A	972	938	35.93
35	A	961	927	16.37
36	A	945	912	4.53
37	A	899	868	1.53
38	A	822	793	1.19
39	A	752	726	5.22
40	A	656	633	12.74
41	A	467	451	1.07
42	A	365	352	0.55
43	A	359	347	0.06
44	A	244	236	0.00
45	A	180	173	0.01
46	A	125	121	0.08
47	A	88	85	0.01
48	A	71	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36746.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35457.1 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/3-21G

A	B	C
0.44035	0.04130	0.04050

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.079	-0.200	-0.440
C2	2.046	-0.193	0.401
C3	0.781	0.612	0.212
C4	-0.471	-0.298	0.095
C5	-1.778	0.511	-0.052
C6	-3.018	-0.403	-0.154
H7	3.083	0.407	-1.341
H8	3.961	-0.808	-0.262
H9	2.075	-0.815	1.295
H10	0.642	1.287	1.070
H11	0.866	1.234	-0.688
H12	-0.348	-0.961	-0.770
H13	-0.538	-0.935	0.988
H14	-1.885	1.181	0.811
H15	-1.712	1.143	-0.947
H16	-3.936	0.187	-0.259
H17	-2.936	-1.067	-1.022
H18	-3.112	-1.026	0.744

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3317	2.5231	3.5915	4.9247	6.1079	1.0868	1.0853	2.0971	3.2298	2.6486	3.5268	3.9577	5.3030	5.0019	7.0283	6.1058	6.3570
C2	1.3317		1.5113	2.5378	3.9150	5.0994	2.1142	2.1173	1.0899	2.1470	2.1477	2.7744	2.7523	4.1851	4.2103	6.0305	5.2553	5.2361
C3	2.5231	1.5113		1.5522	2.5752	3.9501	2.7848	3.5144	2.2095	1.1002	1.0972	2.1718	2.1764	2.7918	2.8005	4.7598	4.2623	4.2569
C4	3.5915	2.5378	1.5522		1.5441	2.5620	3.8976	4.4752	2.8612	2.1676	2.1786	1.0974	1.0988	2.1681	2.1685	3.5167	2.8144	2.8152
C5	4.9247	3.9150	2.5752	1.5441		1.5439	5.0308	5.8924	4.2914	2.7783	2.8146	2.1738	2.1700	1.0983	1.0981	2.1917	2.1848	2.1843
C6	6.1079	5.0994	3.9501	2.5620	1.5439		6.2687	6.9918	5.3112	4.2135	4.2494	2.7963	2.7817	2.1740	2.1740	1.0957	1.0963	1.0963
H7	1.0868	2.1142	2.7848	3.8976	5.0308	6.2687		1.8466	3.0760	3.5427	2.4549	3.7380	4.5099	5.4701	4.8675	7.1056	6.2058	6.6916
H8	1.0853	2.1173	3.5144	4.4752	5.8924	6.9918	1.8466		2.4462	4.1446	3.7317	4.3419	4.6710	6.2680	6.0379	7.9591	6.9439	7.1470
H9	2.0971	1.0899	2.2095	2.8612	4.2914	5.3112	3.0760	2.4462		2.5532	3.0967	3.1876	2.6335	4.4609	4.8166	6.2884	5.5267	5.2198
H10	3.2298	2.1470	1.1002	2.1676	2.7783	4.2135	3.5427	4.1446	2.5532		1.7730	3.0693	2.5172	2.5428	3.1036	4.8923	4.7671	4.4209
H11	2.6486	2.1477	1.0972	2.1786	2.8146	4.2494	2.4549	3.7317	3.0967	1.7730		2.5099	3.0797	3.1340	2.5931	4.9339	4.4576	4.7938
H12	3.5268	2.7744	2.1718	1.0974	2.1738	2.7963	3.7380	4.3419	3.1876	3.0693	2.5099		1.7685	3.0745	2.5131	3.8009	2.6023	3.1516
H13	3.9577	2.7523	2.1764	1.0988	2.1700	2.7817	4.5099	4.6710	2.6335	2.5172	3.0797	1.7685		2.5151	3.0724	3.7891	3.1318	2.5867
H14	5.3030	4.1851	2.7918	2.1681	1.0983	2.1740	5.4701	6.2680	4.4609	2.5428	3.1340	3.0745	2.5151		1.7674	2.5179	3.0860	2.5257
H15	5.0019	4.2103	2.8005	2.1685	1.0981	2.1740	4.8675	6.0379	4.8166	3.1036	2.5931	2.5131	3.0724	1.7674		2.5167	2.5279	3.0856
H16	7.0283	6.0305	4.7598	3.5167	2.1917	1.0957	7.1056	7.9591	6.2884	4.8923	4.9339	3.8009	3.7891	2.5179	2.5167		1.7759	1.7760
H17	6.1058	5.2553	4.2623	2.8144	2.1848	1.0963	6.2058	6.9439	5.5267	4.7671	4.4576	2.6023	3.1318	3.0860	2.5279	1.7759		1.7751
H18	6.3570	5.2361	4.2569	2.8152	2.1843	1.0963	6.6916	7.1470	5.2198	4.4209	4.7938	3.1516	2.5867	2.5257	3.0856	1.7760	1.7751

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	124.995	C1	C2	H9	119.660
C2	C1	H7	121.559	C2	C1	H8	121.990
C2	C3	C4	111.865	C2	C3	H10	109.595
C2	C3	H11	109.831	C3	C2	H9	115.338
C3	C4	C5	112.550	C3	C4	H12	108.894
C3	C4	H13	109.169	C4	C3	H10	108.419
C4	C3	H11	109.440	C4	C5	C6	112.127
C4	C5	H14	109.106	C4	C5	H15	109.145
C5	C4	H12	109.601	C5	C4	H13	109.218
C5	C6	H16	111.126	C5	C6	H17	110.545
C5	C6	H18	110.503	C6	C5	H14	109.578
C6	C5	H15	109.591	H7	C1	H8	116.451
H10	C3	H11	107.584	H12	C4	H13	107.267
H14	C5	H15	107.164	H16	C6	H17	108.227
H16	C6	H18	108.230	H17	C6	H18	108.109

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.145
3	C	-0.426
4	C	-0.350
5	C	-0.378
6	C	-0.551
7	H	0.177
8	H	0.181
9	H	0.179
10	H	0.197
11	H	0.191
12	H	0.193
13	H	0.183
14	H	0.185
15	H	0.186
16	H	0.186
17	H	0.187
18	H	0.186

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

	x	y	z	Total
	-0.354	0.032	0.085	0.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.566	-0.926	-0.498
y	-0.926	-40.551	-1.076
z	-0.498	-1.076	-39.059

Traceless
	x	y	z
x	-0.761	-0.926	-0.498
y	-0.926	-0.738	-1.076
z	-0.498	-1.076	1.499

Polar
3z²-r²	2.999
x²-y²	-0.015
xy	-0.926
xz	-0.498
yz	-1.076

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

	x	y	z
x	11.688	-0.620	-1.145
y	-0.620	7.218	-0.527
z	-1.145	-0.527	8.072

<r²> (average value of r²) Å²

<r²>	286.758
(<r²>)^1/2	16.934

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

using model chemistry: B3LYP/3-21G

States and conformations

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

using model chemistry: B3LYP/3-21G

States and conformations

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