CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.871773
Energy at 298.15K	-235.884101
HF Energy	-235.871773
Nuclear repulsion energy	230.163926

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3024	55.17
2	A	3108	2999	0.00
3	A	3104	2995	72.34
4	A	3078	2970	2.36
5	A	3033	2927	0.21
6	A	3009	2904	4.61
7	A	1734	1673	0.80
8	A	1509	1457	5.86
9	A	1498	1446	2.64
10	A	1487	1435	0.23
11	A	1409	1359	0.25
12	A	1348	1300	0.52
13	A	1307	1261	0.00
14	A	1277	1232	0.15
15	A	1088	1050	0.43
16	A	1072	1035	0.72
17	A	1027	991	0.21
18	A	1007	971	0.71
19	A	844	815	1.39
20	A	781	754	0.47
21	A	515	497	0.27
22	A	303	293	0.00
23	A	206	198	0.01
24	A	198	191	0.03
25	A	61	59	0.01
26	B	3111	3002	44.06
27	B	3108	2999	37.48
28	B	3100	2992	1.05
29	B	3066	2958	7.61
30	B	3032	2926	67.39
31	B	3008	2903	48.30
32	B	1507	1454	1.72
33	B	1498	1446	6.01
34	B	1477	1425	0.72
35	B	1442	1391	3.47
36	B	1406	1357	1.35
37	B	1329	1282	16.77
38	B	1287	1241	0.35
39	B	1176	1135	0.10
40	B	1096	1058	5.61
41	B	1033	996	3.40
42	B	910	878	6.89
43	B	813	784	4.33
44	B	762	735	21.46
45	B	566	547	5.71
46	B	358	346	0.70
47	B	238	230	0.01
48	B	54	52	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36255.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34986.5 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/6-31G(2df,p)

A	B	C
0.29409	0.04956	0.04731

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.840
C2	-0.005	-0.667	0.840
C3	-0.005	1.601	-0.339
C4	0.005	-1.601	-0.339
C5	-1.250	2.504	-0.359
C6	1.250	-2.504	-0.359
H7	0.001	1.169	1.808
H8	-0.001	-1.169	1.808
H9	0.062	1.047	-1.280
H10	-0.062	-1.047	-1.280
H11	0.889	2.239	-0.295
H12	-0.889	-2.239	-0.295
H13	-1.211	3.211	-1.194
H14	-2.164	1.909	-0.459
H15	-1.332	3.083	0.567
H16	1.211	-3.211	-1.194
H17	2.164	-1.909	-0.459
H18	1.332	-3.083	0.567

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3343	1.5037	2.5560	2.5276	3.6117	1.0905	2.0760	2.1545	2.7271	2.1303	3.2452	3.4768	2.8166	2.7749	4.5423	3.6031	3.9874
C2	1.3343		2.5560	1.5037	3.6117	2.5276	2.0760	1.0905	2.7271	2.1545	3.2452	2.1303	4.5423	3.6031	3.9874	3.4768	2.8166	2.7749
C3	1.5037	2.5560		3.2017	1.5383	4.2926	2.1895	3.5046	1.0942	2.8107	1.0993	3.9403	2.1861	2.1836	2.1859	5.0368	4.1278	4.9546
C4	2.5560	1.5037	3.2017		4.2926	1.5383	3.5046	2.1895	2.8107	1.0942	3.9403	1.0993	5.0368	4.1278	4.9546	2.1861	2.1836	2.1859
C5	2.5276	3.6117	1.5383	4.2926		5.5976	2.8362	4.4441	2.1661	3.8562	2.1565	4.7570	1.0946	1.0945	1.0955	6.2787	5.5805	6.2244
C6	3.6117	2.5276	4.2926	1.5383	5.5976		4.4441	2.8362	3.8562	2.1661	4.7570	2.1565	6.2787	5.5805	6.2244	1.0946	1.0945	1.0955
H7	1.0905	2.0760	2.1895	3.5046	2.8362	4.4441		2.3389	3.0909	3.8015	2.5202	4.1024	3.8274	3.2206	2.6421	5.4465	4.3920	4.6254
H8	2.0760	1.0905	3.5046	2.1895	4.4441	2.8362	2.3389		3.8015	3.0909	4.1024	2.5202	5.4465	4.3920	4.6254	3.8274	3.2206	2.6421
H9	2.1545	2.7271	1.0942	2.8107	2.1661	3.8562	3.0909	3.8015		2.0976	1.7538	3.5596	2.5125	2.5239	3.0823	4.4117	3.7192	4.6993
H10	2.7271	2.1545	2.8107	1.0942	3.8562	2.1661	3.8015	3.0909	2.0976		3.5596	1.7538	4.4117	3.7192	4.6993	2.5125	2.5239	3.0823
H11	2.1303	3.2452	1.0993	3.9403	2.1565	4.7570	2.5202	4.1024	1.7538	3.5596		4.8177	2.4827	3.0747	2.5276	5.5334	4.3426	5.4094
H12	3.2452	2.1303	3.9403	1.0993	4.7570	2.1565	4.1024	2.5202	3.5596	1.7538	4.8177		5.5334	4.3426	5.4094	2.4827	3.0747	2.5276
H13	3.4768	4.5423	2.1861	5.0368	1.0946	6.2787	3.8274	5.4465	2.5125	4.4117	2.4827	5.5334		1.7731	1.7694	6.8645	6.1766	7.0136
H14	2.8166	3.6031	2.1836	4.1278	1.0945	5.5805	3.2206	4.3920	2.5239	3.7192	3.0747	4.3426	1.7731		1.7667	6.1766	5.7712	6.1803
H15	2.7749	3.9874	2.1859	4.9546	1.0955	6.2244	2.6421	4.6254	3.0823	4.6993	2.5276	5.4094	1.7694	1.7667		7.0136	6.1803	6.7172
H16	4.5423	3.4768	5.0368	2.1861	6.2787	1.0946	5.4465	3.8274	4.4117	2.5125	5.5334	2.4827	6.8645	6.1766	7.0136		1.7731	1.7694
H17	3.6031	2.8166	4.1278	2.1836	5.5805	1.0945	4.3920	3.2206	3.7192	2.5239	4.3426	3.0747	6.1766	5.7712	6.1803	1.7731		1.7667
H18	3.9874	2.7749	4.9546	2.1859	6.2244	1.0955	4.6254	2.6421	4.6993	3.0823	5.4094	2.5276	7.0136	6.1803	6.7172	1.7694	1.7667

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.379	C1	C2	H8	117.423
C1	C3	C5	112.378	C1	C3	H9	111.074
C1	C3	H11	108.859	C2	C1	C3	128.379
C2	C1	H7	117.423	C2	C4	C6	112.378
C2	C4	H10	111.074	C2	C4	H12	108.859
C3	C1	H7	114.186	C3	C5	H13	111.139
C3	C5	H14	110.952	C3	C5	H15	111.077
C4	C2	H8	114.186	C4	C6	H16	111.139
C4	C6	H17	110.952	C4	C6	H18	111.077
C5	C3	H9	109.584	C5	C3	H11	108.549
C6	C4	H10	109.584	C6	C4	H12	108.549
H9	C3	H11	106.172	H10	C4	H12	106.172
H13	C5	H14	108.180	H13	C5	H15	107.787
H14	C5	H15	107.556	H16	C6	H17	108.180
H16	C6	H18	107.787	H17	C6	H18	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	-0.034
3	C	-0.227
4	C	-0.227
5	C	-0.364
6	C	-0.364
7	H	0.077
8	H	0.077
9	H	0.100
10	H	0.100
11	H	0.103
12	H	0.103
13	H	0.110
14	H	0.119
15	H	0.115
16	H	0.110
17	H	0.119
18	H	0.115

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

	x	y	z	Total
	0.000	0.000	-0.211	0.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.921	0.507	0.000
y	0.507	-38.292	0.000
z	0.000	0.000	-38.877

Traceless
	x	y	z
x	-2.337	0.507	0.000
y	0.507	1.608	0.000
z	0.000	0.000	0.729

Polar
3z²-r²	1.458
x²-y²	-2.630
xy	0.507
xz	0.000
yz	0.000

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

	x	y	z
x	8.009	-1.017	0.000
y	-1.017	13.195	0.000
z	0.000	0.000	8.983

<r²> (average value of r²) Å²

<r²>	259.285
(<r²>)^1/2	16.102

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)