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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-217.096438
Energy at 298.15K
HF Energy	-217.096438
Nuclear repulsion energy	115.874257

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 B97D3/cc-pVTZ

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'	3187	3143	8.89	58.68	0.71	0.83
2	A'	3103	3060	5.22	157.23	0.12	0.21
3	A'	3083	3040	16.30	61.62	0.43	0.60
4	A'	2946	2904	44.14	199.99	0.10	0.18
5	A'	1675	1652	6.25	22.44	0.11	0.20
6	A'	1460	1440	3.97	16.02	0.49	0.66
7	A'	1421	1401	3.61	11.58	0.48	0.65
8	A'	1382	1362	11.19	7.73	0.69	0.81
9	A'	1293	1275	0.10	17.65	0.29	0.45
10	A'	1100	1084	42.55	1.63	0.75	0.85
11	A'	984	970	48.99	4.83	0.66	0.79
12	A'	885	872	2.40	3.52	0.09	0.16
13	A'	599	591	6.28	1.82	0.73	0.84
14	A'	260	256	1.92	1.36	0.52	0.68
15	A"	2976	2934	33.04	102.33	0.75	0.86
16	A"	1237	1220	0.00	6.01	0.75	0.86
17	A"	1018	1004	9.13	0.76	0.75	0.86
18	A"	998	984	10.31	0.10	0.75	0.86
19	A"	922	909	39.78	1.05	0.75	0.86
20	A"	544	537	10.04	4.89	0.75	0.86
21	A"	172	170	2.41	3.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15622.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 15403.7 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 B97D3/cc-pVTZ

A	B	C
0.57973	0.19583	0.15055

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.211	0.000
C2	0.000	0.952	0.000
C3	1.329	0.872	0.000
F4	-0.271	-1.435	0.000
H5	1.944	1.766	0.000
H6	1.835	-0.087	0.000
H7	-0.497	1.923	0.000
H8	-1.588	-0.185	0.889
H9	-1.588	-0.185	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4956	2.5137	1.3945	3.4967	2.7778	2.1800	1.1005	1.1005
C2	1.4956		1.3310	2.4028	2.1077	2.1095	1.0907	2.1459	2.1459
C3	2.5137	1.3310		2.8078	1.0855	1.0853	2.1063	3.2271	3.2271
F4	1.3945	2.4028	2.8078		3.8932	2.5009	3.3660	2.0216	2.0216
H5	3.4967	2.1077	1.0855	3.8932		1.8569	2.4459	4.1320	4.1320
H6	2.7778	2.1095	1.0853	2.5009	1.8569		3.0793	3.5384	3.5384
H7	2.1800	1.0907	2.1063	3.3660	2.4459	3.0793		2.5348	2.5348
H8	1.1005	2.1459	3.2271	2.0216	4.1320	3.5384	2.5348		1.7774
H9	1.1005	2.1459	3.2271	2.0216	4.1320	3.5384	2.5348	1.7774

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	125.474	C1	C2	H7	113.986
C2	C1	F4	112.440	C2	C1	H8	110.586
C2	C1	H9	110.586	C2	C3	H5	121.101
C2	C3	H6	121.289	C3	C2	H7	120.540
F4	C1	H8	107.665	F4	C1	H9	107.665
H5	C3	H6	117.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.166
2	C	-0.126
3	C	-0.251
4	F	-0.224
5	H	0.105
6	H	0.117
7	H	0.104
8	H	0.054
9	H	0.054

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

	x	y	z	Total
	-0.874	1.385	0.000	1.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.389	-0.333	0.000
y	-0.333	-25.279	0.000
z	0.000	0.000	-25.085

Traceless
	x	y	z
x	3.793	-0.333	0.000
y	-0.333	-2.042	0.000
z	0.000	0.000	-1.751

Polar
3z²-r²	-3.502
x²-y²	3.890
xy	-0.333
xz	0.000
yz	0.000

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

	x	y	z
x	7.397	0.398	0.000
y	0.398	5.406	0.000
z	0.000	0.000	3.916

<r²> (average value of r²) Å²

<r²>	81.213
(<r²>)^1/2	9.012

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-217.096118
Energy at 298.15K
HF Energy	-217.096118
Nuclear repulsion energy	113.718642

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 B97D3/cc-pVTZ

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	3168	3123	17.19	70.01	0.58	0.74
2	A	3099	3055	8.84	130.91	0.25	0.40
3	A	3082	3038	13.54	80.50	0.12	0.21
4	A	3017	2974	28.55	75.06	0.67	0.80
5	A	2963	2922	41.29	146.91	0.10	0.18
6	A	1669	1646	0.74	23.33	0.13	0.23
7	A	1471	1450	2.52	6.25	0.58	0.74
8	A	1432	1412	12.79	10.93	0.58	0.74
9	A	1361	1342	12.38	3.74	0.44	0.61
10	A	1294	1276	0.08	13.44	0.38	0.55
11	A	1237	1220	4.50	10.54	0.67	0.81
12	A	1156	1140	2.27	1.09	0.73	0.84
13	A	1006	992	7.39	0.41	0.58	0.74
14	A	987	973	132.85	6.12	0.63	0.77
15	A	966	953	5.50	0.97	0.19	0.32
16	A	936	923	44.92	0.88	0.56	0.72
17	A	911	899	4.53	3.00	0.18	0.31
18	A	642	633	6.72	3.02	0.53	0.69
19	A	429	423	2.30	4.09	0.44	0.61
20	A	326	321	6.95	2.92	0.75	0.86
21	A	112	111	0.89	4.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15631.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 15412.8 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 B97D3/cc-pVTZ

A	B	C
0.92165	0.14084	0.13672

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.430	0.325
C2	0.650	-0.378	0.251
C3	1.804	0.091	-0.221
F4	-1.651	-0.225	-0.351
H5	2.707	-0.513	-0.229
H6	1.888	1.105	-0.609
H7	0.580	-1.397	0.630
H8	-0.933	0.557	1.366
H9	-0.472	1.418	-0.132

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4939	2.4931	1.4075	3.4873	2.7461	2.1983	1.0989	1.0967
C2	1.4939		1.3324	2.3830	2.1165	2.1141	1.0893	2.1504	2.1514
C3	2.4931	1.3324		3.4721	1.0862	1.0882	2.1064	3.1983	2.6358
F4	1.4075	2.3830	3.4721		4.3690	3.7892	2.7041	2.0189	2.0340
H5	3.4873	2.1165	1.0862	4.3690		1.8524	2.4579	4.1156	3.7203
H6	2.7461	2.1141	1.0882	3.7892	1.8524		3.0825	3.4870	2.4277
H7	2.1983	1.0893	2.1064	2.7041	2.4579	3.0825		2.5786	3.0997
H8	1.0989	2.1504	3.1983	2.0189	4.1156	3.4870	2.5786		1.7883
H9	1.0967	2.1514	2.6358	2.0340	3.7203	2.4277	3.0997	1.7883

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	123.699	C1	C2	H7	115.754
C2	C1	F4	110.407	C2	C1	H8	111.155
C2	C1	H9	111.378	C2	C3	H5	121.773
C2	C3	H6	121.383	C3	C2	H7	120.537
F4	C1	H8	106.668	F4	C1	H9	107.993
H5	C3	H6	116.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.162
2	C	-0.095
3	C	-0.238
4	F	-0.237
5	H	0.110
6	H	0.102
7	H	0.106
8	H	0.046
9	H	0.044

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

	x	y	z	Total
	1.429	0.674	0.816	1.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.613	-1.043	-1.777
y	-1.043	-22.585	-0.912
z	-1.777	-0.912	-24.676

Traceless
	x	y	z
x	-1.983	-1.043	-1.777
y	-1.043	2.559	-0.912
z	-1.777	-0.912	-0.576

Polar
3z²-r²	-1.153
x²-y²	-3.028
xy	-1.043
xz	-1.777
yz	-0.912

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

	x	y	z
x	7.272	0.166	-0.796
y	0.166	5.171	-0.420
z	-0.796	-0.420	4.333

<r²> (average value of r²) Å²

<r²>	89.626
(<r²>)^1/2	9.467

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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