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	-217.049503
Energy at 298.15K
HF Energy	-217.049503
Nuclear repulsion energy	116.481479

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'	3275	3133	7.25
2	A'	3190	3052	4.88
3	A'	3170	3032	13.17
4	A'	3027	2896	45.21
5	A'	1747	1671	3.73
6	A'	1527	1461	2.68
7	A'	1460	1397	7.66
8	A'	1435	1373	16.27
9	A'	1324	1266	0.26
10	A'	1154	1104	50.64
11	A'	1025	980	31.72
12	A'	924	884	1.07
13	A'	610	584	4.43
14	A'	266	255	2.23
15	A"	3062	2930	43.51
16	A"	1270	1215	0.00
17	A"	1054	1009	9.36
18	A"	1029	984	12.59
19	A"	947	906	42.95
20	A"	560	536	9.18
21	A"	177	170	2.85

Unscaled Zero Point Vibrational Energy (zpe) 16116.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15418.4 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
0.57701	0.20077	0.15323

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	-0.207	0.000
C2	0.000	0.954	0.000
C3	1.326	0.844	0.000
F4	-0.268	-1.413	0.000
H5	1.967	1.721	0.000
H6	1.807	-0.130	0.000
H7	-0.479	1.933	0.000
H8	-1.593	-0.176	0.887
H9	-1.593	-0.176	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4950	2.4996	1.3816	3.4894	2.7502	2.1897	1.1002	1.1002
C2	1.4950		1.3305	2.3816	2.1107	2.1069	1.0905	2.1448	2.1448
C3	2.4996	1.3305		2.7623	1.0861	1.0857	2.1086	3.2164	3.2164
F4	1.3816	2.3816	2.7623		3.8483	2.4393	3.3528	2.0176	2.0176
H5	3.4894	2.1107	1.0861	3.8483		1.8572	2.4550	4.1295	4.1295
H6	2.7502	2.1069	1.0857	2.4393	1.8572		3.0795	3.5138	3.5138
H7	2.1897	1.0905	2.1086	3.3528	2.4550	3.0795		2.5449	2.5449
H8	1.1002	2.1448	3.2164	2.0176	4.1295	3.5138	2.5449		1.7733
H9	1.1002	2.1448	3.2164	2.0176	4.1295	3.5138	2.5449	1.7733

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	124.316	C1	C2	H7	114.860
C2	C1	F4	111.712	C2	C1	H8	110.557
C2	C1	H9	110.557	C2	C3	H5	121.392
C2	C3	H6	121.052	C3	C2	H7	120.824
F4	C1	H8	108.238	F4	C1	H9	108.238
H5	C3	H6	117.556

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.015
2	C	-0.151
3	C	-0.371
4	F	-0.307
5	H	0.168
6	H	0.184
7	H	0.163
8	H	0.165
9	H	0.165

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

	x	y	z	Total
	-0.834	1.369	0.000	1.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.707	-0.362	0.000
y	-0.362	-24.489	0.000
z	0.000	0.000	-24.670

Traceless
	x	y	z
x	3.872	-0.362	0.000
y	-0.362	-1.800	0.000
z	0.000	0.000	-2.072

Polar
3z²-r²	-4.144
x²-y²	3.782
xy	-0.362
xz	0.000
yz	0.000

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

	x	y	z
x	6.585	0.276	0.000
y	0.276	4.569	0.000
z	0.000	0.000	2.889

<r²> (average value of r²) Å²

<r²>	79.798
(<r²>)^1/2	8.933

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-217.048381
Energy at 298.15K
HF Energy	-217.048381
Nuclear repulsion energy	114.055691

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	3254	3113	14.17
2	A	3183	3046	6.73
3	A	3167	3030	12.09
4	A	3095	2961	35.78
5	A	3040	2908	43.30
6	A	1744	1669	0.45
7	A	1531	1465	0.72
8	A	1480	1416	20.63
9	A	1412	1351	19.81
10	A	1323	1266	0.10
11	A	1274	1219	3.43
12	A	1191	1139	1.67
13	A	1085	1038	106.11
14	A	1038	993	25.58
15	A	998	955	2.17
16	A	959	917	45.73
17	A	935	895	2.92
18	A	651	622	6.92
19	A	438	419	2.43
20	A	321	307	6.03
21	A	115	110	0.97

Unscaled Zero Point Vibrational Energy (zpe) 16116.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15418.4 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
0.96108	0.14112	0.13576

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	-0.607	0.442	0.291
C2	0.642	-0.376	0.231
C3	1.814	0.083	-0.201
F4	-1.656	-0.233	-0.320
H5	2.709	-0.533	-0.193
H6	1.927	1.099	-0.577
H7	0.549	-1.399	0.598
H8	-0.901	0.629	1.334
H9	-0.471	1.409	-0.209

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4939	2.4964	1.3896	3.4901	2.7575	2.1949	1.0993	1.0971
C2	1.4939		1.3316	2.3672	2.1165	2.1169	1.0897	2.1461	2.1491
C3	2.4964	1.3316		3.4866	1.0867	1.0886	2.1058	3.1663	2.6416
F4	1.3896	2.3672	3.4866		4.3773	3.8311	2.6574	2.0124	2.0285
H5	3.4901	2.1165	1.0867	4.3773		1.8499	2.4578	4.0883	3.7260
H6	2.7575	2.1169	1.0886	3.8311	1.8499		3.0845	3.4449	2.4454
H7	2.1949	1.0897	2.1058	2.6574	2.4578	3.0845		2.5992	3.0940
H8	1.0993	2.1461	3.1663	2.0124	4.0883	3.4449	2.5992		1.7813
H9	1.0971	2.1491	2.6416	2.0285	3.7260	2.4454	3.0940	1.7813

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	124.036	C1	C2	H7	115.430
C2	C1	F4	110.308	C2	C1	H8	110.782
C2	C1	H9	111.159	C2	C3	H5	121.808
C2	C3	H6	121.684	C3	C2	H7	120.514
F4	C1	H8	107.338	F4	C1	H9	108.754
H5	C3	H6	116.507

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.027
2	C	-0.118
3	C	-0.378
4	F	-0.315
5	H	0.176
6	H	0.169
7	H	0.175
8	H	0.161
9	H	0.158

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

	x	y	z	Total
	1.387	0.691	0.773	1.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.906	-0.990	-1.566
y	-0.990	-21.932	-0.894
z	-1.566	-0.894	-24.245

Traceless
	x	y	z
x	-1.817	-0.990	-1.566
y	-0.990	2.643	-0.894
z	-1.566	-0.894	-0.826

Polar
3z²-r²	-1.652
x²-y²	-2.973
xy	-0.990
xz	-1.566
yz	-0.894

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

	x	y	z
x	6.334	0.169	-0.870
y	0.169	4.455	-0.552
z	-0.870	-0.552	3.277

<r²> (average value of r²) Å²

<r²>	89.221
(<r²>)^1/2	9.446

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)