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/cc-pVTZ

	hartrees
Energy at 0K	-217.137751
Energy at 298.15K
HF Energy	-217.137751
Nuclear repulsion energy	116.691621

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3119	4.74
2	A'	3158	3037	3.76
3	A'	3144	3023	10.20
4	A'	3013	2897	35.09
5	A'	1723	1657	5.83
6	A'	1488	1431	5.07
7	A'	1442	1387	6.62
8	A'	1411	1357	9.43
9	A'	1314	1263	0.14
10	A'	1140	1096	56.88
11	A'	1014	975	36.19
12	A'	915	880	1.18
13	A'	612	589	6.07
14	A'	263	253	2.00
15	A"	3047	2930	24.83
16	A"	1266	1217	0.01
17	A"	1044	1004	11.37
18	A"	1022	983	7.46
19	A"	958	922	46.35
20	A"	562	540	10.90
21	A"	183	176	2.68

Unscaled Zero Point Vibrational Energy (zpe) 15980.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15366.4 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/cc-pVTZ

A	B	C
0.58440	0.19988	0.15321

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.209	0.000
C2	0.000	0.948	0.000
C3	1.321	0.856	0.000
F4	-0.268	-1.418	0.000
H5	1.943	1.742	0.000
H6	1.816	-0.107	0.000
H7	-0.486	1.920	0.000
H8	-1.583	-0.183	0.885
H9	-1.583	-0.183	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4890	2.4963	1.3810	3.4782	2.7542	2.1766	1.0962	1.0962
C2	1.4890		1.3239	2.3808	2.0985	2.0996	1.0870	2.1370	2.1370
C3	2.4963	1.3239		2.7738	1.0823	1.0825	2.0971	3.2082	3.2082
F4	1.3810	2.3808	2.7738		3.8561	2.4617	3.3449	2.0095	2.0095
H5	3.4782	2.0985	1.0823	3.8561		1.8530	2.4354	4.1128	4.1128
H6	2.7542	2.0996	1.0825	2.4617	1.8530		3.0670	3.5126	3.5126
H7	2.1766	1.0870	2.0971	3.3449	2.4354	3.0670		2.5312	2.5312
H8	1.0962	2.1370	3.2082	2.0095	4.1128	3.5126	2.5312		1.7703
H9	1.0962	2.1370	3.2082	2.0095	4.1128	3.5126	2.5312	1.7703

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	125.003	C1	C2	H7	114.439
C2	C1	F4	112.054	C2	C1	H8	110.591
C2	C1	H9	110.591	C2	C3	H5	121.085
C2	C3	H6	121.180	C3	C2	H7	120.558
F4	C1	H8	107.872	F4	C1	H9	107.872
H5	C3	H6	117.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.178
2	C	-0.154
3	C	-0.266
4	F	-0.230
5	H	0.115
6	H	0.127
7	H	0.116
8	H	0.057
9	H	0.057

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

	x	y	z	Total
	-0.896	1.415	0.000	1.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.139	-0.324	0.000
y	-0.324	-25.128	0.000
z	0.000	0.000	-25.034

Traceless
	x	y	z
x	3.942	-0.324	0.000
y	-0.324	-2.042	0.000
z	0.000	0.000	-1.900

Polar
3z²-r²	-3.801
x²-y²	3.990
xy	-0.324
xz	0.000
yz	0.000

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

	x	y	z
x	7.189	0.345	0.000
y	0.345	5.194	0.000
z	0.000	0.000	3.841

<r²> (average value of r²) Å²

<r²>	80.046
(<r²>)^1/2	8.947

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-217.136990
Energy at 298.15K
HF Energy	-217.136990
Nuclear repulsion energy	114.402608

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3102	10.55
2	A	3156	3035	5.77
3	A	3137	3017	9.11
4	A	3082	2963	22.17
5	A	3027	2911	33.10
6	A	1720	1654	0.76
7	A	1496	1439	3.27
8	A	1456	1400	18.02
9	A	1387	1334	11.21
10	A	1314	1263	0.09
11	A	1265	1217	4.17
12	A	1179	1134	2.45
13	A	1055	1014	114.12
14	A	1032	993	27.94
15	A	990	952	2.72
16	A	969	932	51.26
17	A	929	893	2.51
18	A	657	632	7.53
19	A	436	419	2.52
20	A	327	314	6.58
21	A	114	110	1.00

Unscaled Zero Point Vibrational Energy (zpe) 15976.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15362.6 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 B3PW91/cc-pVTZ

A	B	C
0.94656	0.14234	0.13765

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.431	0.311
C2	0.644	-0.377	0.241
C3	1.799	0.089	-0.211
F4	-1.645	-0.227	-0.337
H5	2.696	-0.518	-0.214
H6	1.892	1.102	-0.590
H7	0.568	-1.396	0.609
H8	-0.918	0.580	1.349
H9	-0.472	1.408	-0.162

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4884	2.4828	1.3913	3.4734	2.7367	2.1908	1.0950	1.0928
C2	1.4884		1.3250	2.3653	2.1062	2.1053	1.0862	2.1411	2.1428
C3	2.4828	1.3250		3.4606	1.0829	1.0849	2.0964	3.1717	2.6264
F4	1.3913	2.3653	3.4606		4.3518	3.7863	2.6748	2.0050	2.0195
H5	3.4734	2.1062	1.0829	4.3518		1.8468	2.4448	4.0878	3.7073
H6	2.7367	2.1053	1.0849	3.7863	1.8468		3.0705	3.4538	2.4215
H7	2.1908	1.0862	2.0964	2.6748	2.4448	3.0705		2.5802	3.0877
H8	1.0950	2.1411	3.1717	2.0050	4.0878	3.4538	2.5802		1.7799
H9	1.0928	2.1428	2.6264	2.0195	3.7073	2.4215	3.0877	1.7799

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	123.783	C1	C2	H7	115.739
C2	C1	F4	110.399	C2	C1	H8	111.026
C2	C1	H9	111.305	C2	C3	H5	121.699
C2	C3	H6	121.450	C3	C2	H7	120.466
F4	C1	H8	106.895	F4	C1	H9	108.180
H5	C3	H6	116.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.173
2	C	-0.124
3	C	-0.255
4	F	-0.242
5	H	0.119
6	H	0.111
7	H	0.119
8	H	0.050
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
	1.435	0.712	0.811	1.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.496	-1.079	-1.802
y	-1.079	-22.374	-0.956
z	-1.802	-0.956	-24.633

Traceless
	x	y	z
x	-1.993	-1.079	-1.802
y	-1.079	2.691	-0.956
z	-1.802	-0.956	-0.698

Polar
3z²-r²	-1.397
x²-y²	-3.122
xy	-1.079
xz	-1.802
yz	-0.956

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

	x	y	z
x	7.032	0.202	-0.758
y	0.202	5.020	-0.393
z	-0.758	-0.393	4.215

<r²> (average value of r²) Å²

<r²>	88.826
(<r²>)^1/2	9.425

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

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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