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/TZVP

	hartrees
Energy at 0K	-217.138448
Energy at 298.15K
HF Energy	-217.138448
Nuclear repulsion energy	116.464860

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/TZVP

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'	3249	3133	4.00	52.46	0.71	0.83
2	A'	3162	3049	3.27	159.93	0.13	0.23
3	A'	3147	3034	9.75	41.38	0.52	0.68
4	A'	3022	2914	34.25	187.38	0.11	0.20
5	A'	1726	1664	5.64	29.48	0.09	0.16
6	A'	1491	1437	6.72	14.29	0.60	0.75
7	A'	1445	1393	6.12	12.02	0.45	0.62
8	A'	1413	1362	11.85	10.01	0.70	0.82
9	A'	1318	1271	0.18	18.01	0.28	0.44
10	A'	1134	1093	52.41	1.85	0.75	0.86
11	A'	1013	977	47.11	5.23	0.70	0.83
12	A'	912	880	2.06	3.85	0.08	0.14
13	A'	614	592	6.22	1.96	0.74	0.85
14	A'	261	251	2.33	1.43	0.56	0.72
15	A"	3059	2949	24.37	92.69	0.75	0.86
16	A"	1265	1219	0.08	8.93	0.75	0.86
17	A"	1043	1005	14.79	1.34	0.75	0.86
18	A"	1020	984	8.50	0.04	0.75	0.86
19	A"	958	924	52.05	1.32	0.75	0.86
20	A"	559	539	12.07	4.88	0.75	0.86
21	A"	171	165	3.40	2.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15989.1 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15418.3 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/TZVP

A	B	C
0.58381	0.19854	0.15240

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.210	0.000
C2	0.000	0.948	0.000
C3	1.322	0.863	0.000
F4	-0.269	-1.424	0.000
H5	1.940	1.753	0.000
H6	1.825	-0.097	0.000
H7	-0.492	1.919	0.000
H8	-1.582	-0.184	0.886
H9	-1.582	-0.184	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4901	2.5011	1.3853	3.4830	2.7640	2.1756	1.0967	1.0967
C2	1.4901		1.3249	2.3872	2.1003	2.1029	1.0883	2.1380	2.1380
C3	2.5011	1.3249		2.7855	1.0834	1.0835	2.0991	3.2119	3.2119
F4	1.3853	2.3872	2.7855		3.8689	2.4783	3.3503	2.0121	2.0121
H5	3.4830	2.1003	1.0834	3.8689		1.8533	2.4377	4.1162	4.1162
H6	2.7640	2.1029	1.0835	2.4783	1.8533		3.0711	3.5214	3.5214
H7	2.1756	1.0883	2.0991	3.3503	2.4377	3.0711		2.5293	2.5293
H8	1.0967	2.1380	3.2119	2.0121	4.1162	3.5214	2.5293		1.7728
H9	1.0967	2.1380	3.2119	2.0121	4.1162	3.5214	2.5293	1.7728

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	125.265	C1	C2	H7	114.172
C2	C1	F4	112.190	C2	C1	H8	110.559
C2	C1	H9	110.559	C2	C3	H5	121.088
C2	C3	H6	121.330	C3	C2	H7	120.563
F4	C1	H8	107.757	F4	C1	H9	107.757
H5	C3	H6	117.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.013
2	C	-0.146
3	C	-0.262
4	F	-0.241
5	H	0.122
6	H	0.143
7	H	0.136
8	H	0.117
9	H	0.117

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

	x	y	z	Total
	-0.935	1.592	0.000	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.090	-0.310	0.000
y	-0.310	-25.480	0.000
z	0.000	0.000	-25.243

Traceless
	x	y	z
x	4.272	-0.310	0.000
y	-0.310	-2.314	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.916
x²-y²	4.390
xy	-0.310
xz	0.000
yz	0.000

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

	x	y	z
x	7.197	0.299	0.000
y	0.299	5.004	0.000
z	0.000	0.000	3.920

<r²> (average value of r²) Å²

<r²>	80.474
(<r²>)^1/2	8.971

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-217.138156
Energy at 298.15K
HF Energy	-217.138156
Nuclear repulsion energy	114.228098

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/TZVP

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	3232	3117	9.80	61.77	0.60	0.75
2	A	3162	3049	6.20	114.69	0.24	0.39
3	A	3142	3030	8.44	76.90	0.13	0.23
4	A	3094	2983	22.08	71.82	0.70	0.82
5	A	3038	2929	33.00	138.24	0.09	0.17
6	A	1722	1660	0.52	29.90	0.10	0.18
7	A	1497	1444	3.25	6.43	0.64	0.78
8	A	1460	1408	20.72	10.31	0.54	0.71
9	A	1394	1344	13.01	5.36	0.49	0.66
10	A	1318	1271	0.06	13.95	0.35	0.52
11	A	1269	1224	3.66	12.19	0.68	0.81
12	A	1182	1140	2.14	1.24	0.73	0.84
13	A	1040	1002	97.69	4.55	0.54	0.70
14	A	1033	997	56.96	3.18	0.65	0.79
15	A	988	952	2.70	1.41	0.13	0.23
16	A	972	937	58.70	1.02	0.54	0.70
17	A	930	897	3.68	2.40	0.14	0.25
18	A	660	636	7.75	2.90	0.59	0.74
19	A	435	420	2.59	4.03	0.47	0.64
20	A	332	320	7.00	2.34	0.75	0.86
21	A	115	111	1.06	4.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16006.0 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15434.6 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/TZVP

A	B	C
0.93686	0.14196	0.13760

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.428	0.319
C2	0.646	-0.377	0.245
C3	1.799	0.091	-0.216
F4	-1.645	-0.224	-0.345
H5	2.697	-0.515	-0.223
H6	1.889	1.104	-0.598
H7	0.574	-1.397	0.615
H8	-0.926	0.559	1.358
H9	-0.472	1.411	-0.140

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4889	2.4843	1.3966	3.4756	2.7413	2.1918	1.0954	1.0934
C2	1.4889		1.3262	2.3714	2.1078	2.1090	1.0872	2.1421	2.1441
C3	2.4843	1.3262		3.4609	1.0839	1.0860	2.0985	3.1808	2.6275
F4	1.3966	2.3714	3.4609		4.3540	3.7844	2.6876	2.0078	2.0225
H5	3.4756	2.1078	1.0839	4.3540		1.8474	2.4469	4.0963	3.7095
H6	2.7413	2.1090	1.0860	3.7844	1.8474		3.0746	3.4709	2.4250
H7	2.1918	1.0872	2.0985	2.6876	2.4469	3.0746		2.5744	3.0901
H8	1.0954	2.1421	3.1808	2.0078	4.0963	3.4709	2.5744		1.7826
H9	1.0934	2.1441	2.6275	2.0225	3.7095	2.4250	3.0901	1.7826

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	123.780	C1	C2	H7	115.722
C2	C1	F4	110.498	C2	C1	H8	111.048
C2	C1	H9	111.337	C2	C3	H5	121.667
C2	C3	H6	121.607	C3	C2	H7	120.488
F4	C1	H8	106.728	F4	C1	H9	108.015
H5	C3	H6	116.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	-0.099
3	C	-0.276
4	F	-0.240
5	H	0.127
6	H	0.129
7	H	0.148
8	H	0.112
9	H	0.111

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

	x	y	z	Total
	1.597	0.786	0.908	1.999
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.867	-1.230	-2.020
y	-1.230	-22.417	-1.047
z	-2.020	-1.047	-24.842

Traceless
	x	y	z
x	-2.237	-1.230	-2.020
y	-1.230	2.937	-1.047
z	-2.020	-1.047	-0.700

Polar
3z²-r²	-1.400
x²-y²	-3.450
xy	-1.230
xz	-2.020
yz	-1.047

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

	x	y	z
x	6.996	0.292	-0.776
y	0.292	4.923	-0.378
z	-0.776	-0.378	4.285

<r²> (average value of r²) Å²

<r²>	89.112
(<r²>)^1/2	9.440

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

using model chemistry: B3PW91/TZVP

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/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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