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/cc-pVDZ

	hartrees
Energy at 0K	-217.077834
Energy at 298.15K
HF Energy	-217.077834
Nuclear repulsion energy	116.397318

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/cc-pVDZ

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'	3276	3121	3.79	58.15	0.72	0.83
2	A'	3184	3033	6.40	167.47	0.15	0.27
3	A'	3167	3017	7.26	27.24	0.51	0.68
4	A'	3035	2891	39.77	177.63	0.10	0.19
5	A'	1754	1671	4.40	23.10	0.16	0.28
6	A'	1480	1410	3.79	16.33	0.59	0.75
7	A'	1434	1366	13.51	11.40	0.62	0.76
8	A'	1411	1344	8.42	4.30	0.70	0.82
9	A'	1310	1248	0.19	18.29	0.37	0.54
10	A'	1147	1093	58.81	1.94	0.75	0.85
11	A'	1017	969	32.94	5.13	0.70	0.83
12	A'	925	881	1.48	4.01	0.13	0.23
13	A'	612	583	5.71	1.71	0.73	0.84
14	A'	266	253	2.40	1.21	0.54	0.70
15	A"	3082	2936	33.09	105.26	0.75	0.86
16	A"	1264	1204	0.13	8.28	0.75	0.86
17	A"	1044	995	12.03	1.41	0.75	0.86
18	A"	1023	974	5.92	0.01	0.75	0.86
19	A"	961	915	39.22	0.95	0.75	0.86
20	A"	564	537	9.52	9.18	0.75	0.86
21	A"	183	174	2.76	5.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16068.8 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15307.2 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/cc-pVDZ

A	B	C
0.57594	0.20082	0.15324

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.207	0.000
C2	0.000	0.955	0.000
C3	1.326	0.842	0.000
F4	-0.267	-1.412	0.000
H5	1.967	1.725	0.000
H6	1.803	-0.140	0.000
H7	-0.479	1.940	0.000
H8	-1.592	-0.176	0.892
H9	-1.592	-0.176	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.4987	1.3816	3.4924	2.7457	2.1963	1.1043	1.1043
C2	1.4959		1.3303	2.3824	2.1124	2.1090	1.0955	2.1474	2.1474
C3	2.4987	1.3303		2.7604	1.0915	1.0917	2.1126	3.2168	3.2168
F4	1.3816	2.3824	2.7604		3.8518	2.4297	3.3592	2.0198	2.0198
H5	3.4924	2.1124	1.0915	3.8518		1.8724	2.4556	4.1329	4.1329
H6	2.7457	2.1090	1.0917	2.4297	1.8724		3.0876	3.5104	3.5104
H7	2.1963	1.0955	2.1126	3.3592	2.4556	3.0876		2.5523	2.5523
H8	1.1043	2.1474	3.2168	2.0198	4.1329	3.5104	2.5523		1.7841
H9	1.1043	2.1474	3.2168	2.0198	4.1329	3.5104	2.5523	1.7841

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	124.175	C1	C2	H7	115.013
C2	C1	F4	111.712	C2	C1	H8	110.449
C2	C1	H9	110.449	C2	C3	H5	121.121
C2	C3	H6	120.777	C3	C2	H7	120.812
F4	C1	H8	108.168	F4	C1	H9	108.168
H5	C3	H6	118.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.254
2	C	-0.204
3	C	-0.021
4	F	-0.245
5	H	0.046
6	H	0.050
7	H	0.025
8	H	0.047
9	H	0.047

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

	x	y	z	Total
	-0.904	1.395	0.000	1.663
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.920	-0.341	0.000
y	-0.341	-24.921	0.000
z	0.000	0.000	-24.806

Traceless
	x	y	z
x	3.944	-0.341	0.000
y	-0.341	-2.058	0.000
z	0.000	0.000	-1.886

Polar
3z²-r²	-3.772
x²-y²	4.001
xy	-0.341
xz	0.000
yz	0.000

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

	x	y	z
x	6.822	0.245	0.000
y	0.245	4.697	0.000
z	0.000	0.000	3.088

<r²> (average value of r²) Å²

<r²>	79.991
(<r²>)^1/2	8.944

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-217.076254
Energy at 298.15K
HF Energy	-217.076254
Nuclear repulsion energy	113.972952

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/cc-pVDZ

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	3258	3104	9.21	66.55	0.62	0.76
2	A	3184	3033	5.73	125.38	0.24	0.39
3	A	3156	3006	8.66	66.99	0.12	0.21
4	A	3104	2957	29.46	76.09	0.74	0.85
5	A	3044	2900	37.50	133.79	0.09	0.17
6	A	1753	1670	0.61	21.82	0.16	0.28
7	A	1485	1415	2.02	7.75	0.69	0.81
8	A	1451	1382	24.55	9.62	0.67	0.80
9	A	1389	1323	14.73	5.05	0.49	0.65
10	A	1309	1247	0.12	13.40	0.45	0.62
11	A	1264	1204	3.91	12.47	0.72	0.84
12	A	1180	1124	2.45	1.71	0.68	0.81
13	A	1079	1028	115.67	4.51	0.65	0.79
14	A	1033	984	22.81	1.44	0.75	0.86
15	A	991	944	2.02	1.49	0.24	0.38
16	A	968	922	43.35	0.90	0.50	0.67
17	A	931	887	2.55	2.55	0.19	0.32
18	A	653	622	7.32	5.50	0.66	0.79
19	A	442	421	2.40	4.61	0.51	0.67
20	A	328	312	6.29	3.79	0.75	0.86
21	A	113	107	1.10	6.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16057.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15296.0 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 wB97X-D/cc-pVDZ

A	B	C
0.95353	0.14121	0.13598

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.438	0.298
C2	0.643	-0.379	0.231
C3	1.812	0.087	-0.203
F4	-1.654	-0.230	-0.325
H5	2.711	-0.532	-0.199
H6	1.915	1.112	-0.574
H7	0.555	-1.409	0.592
H8	-0.905	0.607	1.347
H9	-0.472	1.415	-0.193

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4953	2.4956	1.3886	3.4932	2.7532	2.2024	1.1036	1.1022
C2	1.4953		1.3312	2.3681	2.1179	2.1188	1.0952	2.1481	2.1546
C3	2.4956	1.3312		3.4825	1.0920	1.0944	2.1099	3.1708	2.6418
F4	1.3886	2.3681	3.4825		4.3773	3.8212	2.6671	2.0144	2.0299
H5	3.4932	2.1179	1.0920	4.3773		1.8646	2.4583	4.0946	3.7316
H6	2.7532	2.1188	1.0944	3.8212	1.8646		3.0928	3.4494	2.4364
H7	2.2024	1.0952	2.1099	2.6671	2.4583	3.0928		2.6015	3.1063
H8	1.1036	2.1481	3.1708	2.0144	4.0946	3.4494	2.6015		1.7923
H9	1.1022	2.1546	2.6418	2.0299	3.7316	2.4364	3.1063	1.7923

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	123.892	C1	C2	H7	115.593
C2	C1	F4	110.345	C2	C1	H8	110.581
C2	C1	H9	111.191	C2	C3	H5	121.534
C2	C3	H6	121.427	C3	C2	H7	120.498
F4	C1	H8	107.303	F4	C1	H9	108.618
H5	C3	H6	117.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.249
2	C	-0.163
3	C	-0.028
4	F	-0.259
5	H	0.052
6	H	0.041
7	H	0.032
8	H	0.045
9	H	0.031

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

	x	y	z	Total
	1.392	0.730	0.802	1.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.316	-1.026	-1.668
y	-1.026	-22.189	-0.860
z	-1.668	-0.860	-24.426

Traceless
	x	y	z
x	-2.009	-1.026	-1.668
y	-1.026	2.683	-0.860
z	-1.668	-0.860	-0.674

Polar
3z²-r²	-1.348
x²-y²	-3.127
xy	-1.026
xz	-1.668
yz	-0.860

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

	x	y	z
x	6.505	0.216	-0.865
y	0.216	4.632	-0.535
z	-0.865	-0.535	3.486

<r²> (average value of r²) Å²

<r²>	89.392
(<r²>)^1/2	9.455

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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