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 B3PW91/3-21G

	hartrees
Energy at 0K	-215.873102
Energy at 298.15K
HF Energy	-215.873102
Nuclear repulsion energy	116.287600

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3147	4.03
2	A'	3191	3067	5.25
3	A'	3176	3053	4.77
4	A'	3023	2906	37.95
5	A'	1732	1665	2.95
6	A'	1558	1498	2.57
7	A'	1478	1421	8.69
8	A'	1430	1375	6.52
9	A'	1347	1295	0.05
10	A'	1138	1094	20.83
11	A'	1033	993	32.45
12	A'	912	877	1.74
13	A'	612	588	1.94
14	A'	296	284	4.27
15	A"	3052	2933	40.99
16	A"	1271	1221	0.30
17	A"	1071	1029	0.84
18	A"	1042	1002	23.74
19	A"	990	952	59.26
20	A"	585	563	16.57
21	A"	196	189	3.63

Unscaled Zero Point Vibrational Energy (zpe) 16203.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15575.2 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 B3PW91/3-21G

A	B	C
0.55109	0.20739	0.15509

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.972	0.000
C2	-0.961	0.181	0.000
C3	-0.538	1.440	0.000
F4	1.337	-0.504	0.000
H5	-1.223	2.281	0.000
H6	0.526	1.649	0.000
H7	-2.017	-0.081	0.000
H8	-0.163	-1.600	0.888
H9	-0.163	-1.600	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5008	2.4708	1.4165	3.4747	2.6735	2.2047	1.0999	1.0999
C2	1.5008		1.3279	2.3979	2.1160	2.0899	1.0879	2.1442	2.1442
C3	2.4708	1.3279		2.7007	1.0845	1.0846	2.1213	3.1891	3.1891
F4	1.4165	2.3979	2.7007		3.7825	2.3011	3.3804	2.0593	2.0593
H5	3.4747	2.1160	1.0845	3.7825		1.8592	2.4918	4.1198	4.1198
H6	2.6735	2.0899	1.0846	2.3011	1.8592		3.0759	3.4386	3.4386
H7	2.2047	1.0879	2.1213	3.3804	2.4918	3.0759		2.5557	2.5557
H8	1.0999	2.1442	3.1891	2.0593	4.1198	3.4386	2.5557		1.7757
H9	1.0999	2.1442	3.1891	2.0593	4.1198	3.4386	2.5557	1.7757

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	121.613	C1	C2	H7	115.871
C2	C1	F4	110.532	C2	C1	H8	110.111
C2	C1	H9	110.111	C2	C3	H5	122.277
C2	C3	H6	119.723	C3	C2	H7	122.516
F4	C1	H8	109.194	F4	C1	H9	109.194
H5	C3	H6	118.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.278
3	C	-0.401
4	F	-0.296
5	H	0.211
6	H	0.229
7	H	0.219
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
	-1.605	-0.654	0.000	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.470	1.120	0.000
y	1.120	-20.792	0.000
z	0.000	0.000	-25.031

Traceless
	x	y	z
x	-1.559	1.120	0.000
y	1.120	3.959	0.000
z	0.000	0.000	-2.401

Polar
3z²-r²	-4.801
x²-y²	-3.678
xy	1.120
xz	0.000
yz	0.000

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

	x	y	z
x	4.224	0.243	0.000
y	0.243	6.155	0.000
z	0.000	0.000	2.399

<r²> (average value of r²) Å²

<r²>	79.107
(<r²>)^1/2	8.894

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-215.869279
Energy at 298.15K
HF Energy	-215.869279
Nuclear repulsion energy	113.162962

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3119	11.46
2	A	3187	3063	3.68
3	A	3157	3035	6.28
4	A	3081	2962	33.16
5	A	3031	2914	35.74
6	A	1728	1661	1.04
7	A	1560	1499	1.50
8	A	1504	1445	13.52
9	A	1422	1367	13.62
10	A	1347	1295	0.16
11	A	1276	1226	2.73
12	A	1186	1140	0.42
13	A	1068	1027	41.50
14	A	1054	1013	36.35
15	A	1016	977	4.71
16	A	983	945	66.74
17	A	936	900	8.37
18	A	635	610	11.82
19	A	452	434	2.39
20	A	299	287	5.85
21	A	103	99	1.54

Unscaled Zero Point Vibrational Energy (zpe) 16134.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15508.5 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 B3PW91/3-21G

A	B	C
1.00863	0.13803	0.13081

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	0.478	0.237
C2	0.642	-0.379	0.195
C3	1.842	0.062	-0.173
F4	-1.705	-0.248	-0.261
H5	2.720	-0.575	-0.141
H6	1.994	1.080	-0.523
H7	0.500	-1.400	0.540
H8	-0.803	0.769	1.275
H9	-0.440	1.391	-0.354

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4991	2.4980	1.4230	3.4914	2.7573	2.1914	1.0994	1.0969
C2	1.4991		1.3297	2.3951	2.1140	2.1149	1.0876	2.1376	2.1455
C3	2.4980	1.3297		3.5616	1.0856	1.0880	2.1086	3.0963	2.6465
F4	1.4230	2.3951	3.5616		4.4392	3.9394	2.6143	2.0511	2.0724
H5	3.4914	2.1140	1.0856	4.4392		1.8480	2.4644	4.0273	3.7277
H6	2.7573	2.1149	1.0880	3.9394	1.8480		3.0850	3.3393	2.4594
H7	2.1914	1.0876	2.1086	2.6143	2.4644	3.0850		2.6343	3.0777
H8	1.0994	2.1376	3.0963	2.0511	4.0273	3.3393	2.6343		1.7808
H9	1.0969	2.1455	2.6465	2.0724	3.7277	2.4594	3.0777	1.7808

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	123.919	C1	C2	H7	114.885
C2	C1	F4	110.073	C2	C1	H8	109.746
C2	C1	H9	110.519	C2	C3	H5	121.826
C2	C3	H6	121.713	C3	C2	H7	121.130
F4	C1	H8	108.122	F4	C1	H9	109.975
H5	C3	H6	116.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.243
3	C	-0.414
4	F	-0.302
5	H	0.221
6	H	0.209
7	H	0.234
8	H	0.220
9	H	0.212

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

	x	y	z	Total
	1.535	0.845	0.730	1.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.361	-1.088	-1.447
y	-1.088	-21.836	-0.916
z	-1.447	-0.916	-24.617

Traceless
	x	y	z
x	-2.135	-1.088	-1.447
y	-1.088	3.153	-0.916
z	-1.447	-0.916	-1.018

Polar
3z²-r²	-2.036
x²-y²	-3.525
xy	-1.088
xz	-1.447
yz	-0.916

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

	x	y	z
x	5.996	0.220	-0.750
y	0.220	4.102	-0.517
z	-0.750	-0.517	2.721

<r²> (average value of r²) Å²

<r²>	90.967
(<r²>)^1/2	9.538

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

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	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 CH2CHCH2F (Allyl Fluoride)

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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