CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-215.890384
Energy at 298.15K
HF Energy	-215.890384
Nuclear repulsion energy	116.328946

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3296	3296	3.03	44.32	0.70	0.83
2	A'	3216	3216	5.08	127.68	0.16	0.27
3	A'	3199	3199	2.92	26.92	0.52	0.68
4	A'	3060	3060	33.84	137.68	0.12	0.21
5	A'	1758	1758	2.64	11.75	0.11	0.20
6	A'	1571	1571	2.61	23.55	0.64	0.78
7	A'	1490	1490	9.72	11.33	0.53	0.70
8	A'	1446	1446	5.48	13.43	0.61	0.75
9	A'	1360	1360	0.07	16.24	0.43	0.60
10	A'	1148	1148	20.99	2.37	0.74	0.85
11	A'	1041	1041	34.03	4.89	0.75	0.86
12	A'	916	916	2.00	4.26	0.16	0.27
13	A'	616	616	2.27	1.66	0.74	0.85
14	A'	283	283	4.60	0.86	0.51	0.68
15	A"	3093	3093	37.33	96.47	0.75	0.86
16	A"	1285	1285	0.26	14.68	0.75	0.86
17	A"	1085	1085	1.04	1.55	0.75	0.86
18	A"	1054	1054	19.31	0.10	0.75	0.86
19	A"	1017	1017	67.84	0.53	0.75	0.86
20	A"	593	593	16.60	13.70	0.75	0.86
21	A"	189	189	3.80	6.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16358.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16358.6 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 wB97X-D/3-21G

A	B	C
0.55395	0.20664	0.15489

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.972	0.000
C2	-0.959	0.184	0.000
C3	-0.540	1.441	0.000
F4	1.338	-0.509	0.000
H5	-1.228	2.277	0.000
H6	0.521	1.657	0.000
H7	-2.013	-0.078	0.000
H8	-0.163	-1.596	0.888
H9	-0.163	-1.596	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5021	2.4721	1.4158	3.4732	2.6800	2.2024	1.0971	1.0971
C2	1.5021		1.3245	2.3994	2.1101	2.0882	1.0861	2.1425	2.1425
C3	2.4721	1.3245		2.7069	1.0831	1.0831	2.1158	3.1858	3.1858
F4	1.4158	2.3994	2.7069		3.7876	2.3148	3.3785	2.0545	2.0545
H5	3.4732	2.1101	1.0831	3.7876		1.8560	2.4826	4.1135	4.1135
H6	2.6800	2.0882	1.0831	2.3148	1.8560		3.0714	3.4404	3.4404
H7	2.2024	1.0861	2.1158	3.3785	2.4826	3.0714		2.5523	2.5523
H8	1.0971	2.1425	3.1858	2.0545	4.1135	3.4404	2.5523		1.7751
H9	1.0971	2.1425	3.1858	2.0545	4.1135	3.4404	2.5523	1.7751

picture of Allyl Fluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.870	C1	C2	H7	115.700
C2	C1	F4	110.599	C2	C1	H8	110.057
C2	C1	H9	110.057	C2	C3	H5	122.111
C2	C3	H6	119.973	C3	C2	H7	122.430
F4	C1	H8	109.036	F4	C1	H9	109.036
H5	C3	H6	117.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	-0.283
3	C	-0.405
4	F	-0.307
5	H	0.213
6	H	0.233
7	H	0.222
8	H	0.220
9	H	0.220

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

	x	y	z	Total
	-1.681	-0.650	0.000	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.519	1.164	0.000
y	1.164	-20.697	0.000
z	0.000	0.000	-24.965

Traceless
	x	y	z
x	-1.688	1.164	0.000
y	1.164	4.045	0.000
z	0.000	0.000	-2.357

Polar
3z²-r²	-4.714
x²-y²	-3.822
xy	1.164
xz	0.000
yz	0.000

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

	x	y	z
x	4.166	0.277	0.000
y	0.277	6.070	0.000
z	0.000	0.000	2.378

<r²> (average value of r²) Å²

<r²>	79.135
(<r²>)^1/2	8.896

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-215.887013
Energy at 298.15K
HF Energy	-215.887013
Nuclear repulsion energy	113.280330

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3268	3268	9.35	54.68	0.53	0.69
2	A	3215	3215	2.38	85.94	0.33	0.50
3	A	3178	3178	4.93	61.85	0.11	0.20
4	A	3114	3114	31.68	62.50	0.72	0.84
5	A	3066	3066	31.26	110.69	0.13	0.23
6	A	1754	1754	1.14	11.73	0.12	0.22
7	A	1573	1573	1.84	14.02	0.69	0.82
8	A	1518	1518	15.58	11.71	0.51	0.68
9	A	1437	1437	12.32	6.53	0.75	0.86
10	A	1361	1361	0.24	12.30	0.46	0.63
11	A	1289	1289	2.34	19.48	0.73	0.84
12	A	1196	1196	0.50	2.36	0.71	0.83
13	A	1079	1079	39.25	3.64	0.60	0.75
14	A	1073	1073	30.80	4.04	0.68	0.81
15	A	1029	1029	14.04	0.98	0.73	0.84
16	A	1005	1005	68.37	0.28	0.46	0.63
17	A	944	944	9.42	3.54	0.16	0.27
18	A	638	638	12.37	9.84	0.73	0.85
19	A	462	462	2.53	5.36	0.48	0.65
20	A	308	308	6.09	3.51	0.75	0.86
21	A	100	100	1.85	7.82	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16303.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16303.1 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 wB97X-D/3-21G

A	B	C
1.02277	0.13817	0.13054

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	0.482	0.226
C2	0.642	-0.381	0.186
C3	1.843	0.061	-0.164
F4	-1.708	-0.249	-0.249
H5	2.717	-0.579	-0.133
H6	2.000	1.083	-0.500
H7	0.494	-1.404	0.516
H8	-0.790	0.787	1.259
H9	-0.445	1.381	-0.382

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5009	2.4951	1.4210	3.4874	2.7519	2.1922	1.0966	1.0950
C2	1.5009		1.3262	2.3940	2.1088	2.1108	1.0856	2.1373	2.1469
C3	2.4951	1.3262		3.5654	1.0841	1.0867	2.1046	3.0800	2.6501
F4	1.4210	2.3940	3.5654		4.4394	3.9480	2.6019	2.0467	2.0665
H5	3.4874	2.1088	1.0841	4.4394		1.8462	2.4591	4.0134	3.7285
H6	2.7519	2.1108	1.0867	3.9480	1.8462		3.0798	3.3117	2.4658
H7	2.1922	1.0856	2.1046	2.6019	2.4591	3.0798		2.6463	3.0735
H8	1.0966	2.1373	3.0800	2.0467	4.0134	3.3117	2.6463		1.7794
H9	1.0950	2.1469	2.6501	2.0665	3.7285	2.4658	3.0735	1.7794

picture of Allyl Fluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.781	C1	C2	H7	114.946
C2	C1	F4	110.003	C2	C1	H8	109.759
C2	C1	H9	110.616	C2	C3	H5	121.745
C2	C3	H6	121.720	C3	C2	H7	121.207
F4	C1	H8	108.077	F4	C1	H9	109.761
H5	C3	H6	116.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.249
3	C	-0.419
4	F	-0.314
5	H	0.223
6	H	0.211
7	H	0.238
8	H	0.221
9	H	0.213

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

	x	y	z	Total
	1.585	0.884	0.727	1.955
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.491	-1.137	-1.424
y	-1.137	-21.724	-0.895
z	-1.424	-0.895	-24.589

Traceless
	x	y	z
x	-2.334	-1.137	-1.424
y	-1.137	3.316	-0.895
z	-1.424	-0.895	-0.982

Polar
3z²-r²	-1.964
x²-y²	-3.767
xy	-1.137
xz	-1.424
yz	-0.895

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

	x	y	z
x	5.904	0.257	-0.723
y	0.257	4.071	-0.504
z	-0.723	-0.504	2.670

<r²> (average value of r²) Å²

<r²>	90.911
(<r²>)^1/2	9.535

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: wB97X-D/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: wB97X-D/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)