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 B3PW91/6-31G**

	hartrees
Energy at 0K	-217.056890
Energy at 298.15K
HF Energy	-217.056890
Nuclear repulsion energy	116.540527

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3138	6.24
2	A'	3184	3051	4.73
3	A'	3166	3035	11.14
4	A'	3020	2894	43.66
5	A'	1742	1670	3.89
6	A'	1508	1445	3.34
7	A'	1447	1386	8.40
8	A'	1422	1363	13.39
9	A'	1315	1260	0.31
10	A'	1152	1104	52.53
11	A'	1020	977	29.80
12	A'	922	883	0.95
13	A'	610	584	4.49
14	A'	264	253	2.28
15	A"	3057	2929	41.02
16	A"	1264	1212	0.00
17	A"	1048	1004	10.21
18	A"	1027	984	10.67
19	A"	948	908	41.35
20	A"	561	538	8.92
21	A"	180	172	2.82

Unscaled Zero Point Vibrational Energy (zpe) 16064.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 15396.2 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 B3PW91/6-31G**

A	B	C
0.57669	0.20124	0.15348

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.954	0.000
C3	1.325	0.841	0.000
F4	-0.267	-1.412	0.000
H5	1.967	1.716	0.000
H6	1.800	-0.134	0.000
H7	-0.477	1.934	0.000
H8	-1.593	-0.173	0.886
H9	-1.593	-0.173	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4943	2.4973	1.3818	3.4867	2.7432	2.1896	1.0999	1.0999
C2	1.4943		1.3300	2.3808	2.1096	2.1038	1.0899	2.1433	2.1433
C3	2.4973	1.3300		2.7587	1.0852	1.0851	2.1080	3.2140	3.2140
F4	1.3818	2.3808	2.7587		3.8438	2.4300	3.3521	2.0189	2.0189
H5	3.4867	2.1096	1.0852	3.8438		1.8580	2.4543	4.1266	4.1266
H6	2.7432	2.1038	1.0851	2.4300	1.8580		3.0766	3.5071	3.5071
H7	2.1896	1.0899	2.1080	3.3521	2.4543	3.0766		2.5436	2.5436
H8	1.0999	2.1433	3.2140	2.0189	4.1266	3.5071	2.5436		1.7722
H9	1.0999	2.1433	3.2140	2.0189	4.1266	3.5071	2.5436	1.7722

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	124.206	C1	C2	H7	114.942
C2	C1	F4	111.683	C2	C1	H8	110.493
C2	C1	H9	110.493	C2	C3	H5	121.394
C2	C3	H6	120.837	C3	C2	H7	120.852
F4	C1	H8	108.350	F4	C1	H9	108.350
H5	C3	H6	117.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.074
2	C	-0.130
3	C	-0.278
4	F	-0.313
5	H	0.127
6	H	0.143
7	H	0.123
8	H	0.127
9	H	0.127

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

	x	y	z	Total
	-0.841	1.353	0.000	1.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.740	-0.353	0.000
y	-0.353	-24.493	0.000
z	0.000	0.000	-24.635

Traceless
	x	y	z
x	3.825	-0.353	0.000
y	-0.353	-1.806	0.000
z	0.000	0.000	-2.018

Polar
3z²-r²	-4.037
x²-y²	3.754
xy	-0.353
xz	0.000
yz	0.000

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

	x	y	z
x	6.647	0.276	0.000
y	0.276	4.627	0.000
z	0.000	0.000	2.946

<r²> (average value of r²) Å²

<r²>	79.691
(<r²>)^1/2	8.927

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-217.055626
Energy at 298.15K
HF Energy	-217.055626
Nuclear repulsion energy	114.079359

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3117	12.78
2	A	3180	3048	6.61
3	A	3160	3029	10.02
4	A	3088	2959	34.20
5	A	3031	2905	41.83
6	A	1740	1668	0.48
7	A	1512	1449	0.87
8	A	1468	1407	20.58
9	A	1400	1342	17.58
10	A	1315	1260	0.10
11	A	1268	1215	3.44
12	A	1184	1135	1.72
13	A	1086	1041	106.08
14	A	1036	993	24.26
15	A	993	952	2.12
16	A	959	920	44.37
17	A	931	892	2.73
18	A	650	623	6.77
19	A	438	420	2.39
20	A	321	307	5.95
21	A	115	110	0.97

Unscaled Zero Point Vibrational Energy (zpe) 16063.0 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 15394.7 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 B3PW91/6-31G**

A	B	C
0.96404	0.14111	0.13570

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.442	0.290
C2	0.641	-0.377	0.229
C3	1.814	0.083	-0.201
F4	-1.658	-0.233	-0.318
H5	2.708	-0.533	-0.191
H6	1.926	1.098	-0.575
H7	0.549	-1.399	0.595
H8	-0.895	0.632	1.333
H9	-0.468	1.408	-0.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4935	2.4954	1.3895	3.4880	2.7549	2.1946	1.0992	1.0969
C2	1.4935		1.3311	2.3676	2.1148	2.1150	1.0892	2.1438	2.1477
C3	2.4954	1.3311		3.4881	1.0859	1.0879	2.1045	3.1612	2.6395
F4	1.3895	2.3676	3.4881		4.3778	3.8315	2.6573	2.0138	2.0297
H5	3.4880	2.1148	1.0859	4.3778		1.8499	2.4551	4.0819	3.7231
H6	2.7549	2.1150	1.0879	3.8315	1.8499		3.0821	3.4374	2.4417
H7	2.1946	1.0892	2.1045	2.6573	2.4551	3.0821		2.5987	3.0926
H8	1.0992	2.1438	3.1612	2.0138	4.0819	3.4374	2.5987		1.7802
H9	1.0969	2.1477	2.6395	2.0297	3.7231	2.4417	3.0926	1.7802

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	124.024	C1	C2	H7	115.478
C2	C1	F4	110.364	C2	C1	H8	110.640
C2	C1	H9	111.090	C2	C3	H5	121.755
C2	C3	H6	121.605	C3	C2	H7	120.474
F4	C1	H8	107.459	F4	C1	H9	108.867
H5	C3	H6	116.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.064
2	C	-0.096
3	C	-0.286
4	F	-0.321
5	H	0.135
6	H	0.127
7	H	0.135
8	H	0.123
9	H	0.118

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

	x	y	z	Total
	1.375	0.693	0.766	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.922	-0.992	-1.542
y	-0.992	-21.943	-0.869
z	-1.542	-0.869	-24.223

Traceless
	x	y	z
x	-1.839	-0.992	-1.542
y	-0.992	2.629	-0.869
z	-1.542	-0.869	-0.790

Polar
3z²-r²	-1.580
x²-y²	-2.979
xy	-0.992
xz	-1.542
yz	-0.869

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

	x	y	z
x	6.397	0.168	-0.865
y	0.168	4.511	-0.549
z	-0.865	-0.549	3.334

<r²> (average value of r²) Å²

<r²>	89.211
(<r²>)^1/2	9.445

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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