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 HF/Def2TZVPP

	hartrees
Energy at 0K	-216.013563
Energy at 298.15K
HF Energy	-216.013563
Nuclear repulsion energy	117.446816

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 HF/Def2TZVPP

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'	3382	3066	7.43	49.56	0.73	0.84
2	A'	3304	2994	6.37	157.09	0.14	0.24
3	A'	3286	2978	14.21	30.47	0.71	0.83
4	A'	3182	2884	43.98	162.94	0.11	0.19
5	A'	1853	1679	5.32	45.21	0.11	0.20
6	A'	1629	1477	1.59	10.54	0.60	0.75
7	A'	1570	1423	12.11	8.39	0.44	0.61
8	A'	1552	1406	15.16	3.00	0.59	0.74
9	A'	1423	1289	0.47	26.32	0.25	0.40
10	A'	1238	1122	74.79	1.60	0.75	0.86
11	A'	1103	999	42.74	5.68	0.64	0.78
12	A'	961	871	1.82	8.17	0.07	0.13
13	A'	658	597	10.25	1.90	0.71	0.83
14	A'	284	258	2.34	1.47	0.57	0.72
15	A"	3215	2914	35.02	79.97	0.75	0.86
16	A"	1386	1256	0.24	4.90	0.75	0.86
17	A"	1161	1052	15.01	3.00	0.75	0.86
18	A"	1109	1005	6.95	0.10	0.75	0.86
19	A"	1085	983	60.53	3.73	0.75	0.86
20	A"	616	558	10.79	3.30	0.75	0.86
21	A"	187	170	3.64	2.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17090.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15490.9 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 HF/Def2TZVPP

A	B	C
0.59925	0.20025	0.15436

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.933	-0.226	0.000
C2	0.000	0.942	0.000
C3	1.311	0.869	0.000
F4	-0.264	-1.410	0.000
H5	1.912	1.758	0.000
H6	1.823	-0.074	0.000
H7	-0.491	1.901	0.000
H8	-1.568	-0.204	0.878
H9	-1.568	-0.204	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4949	2.4973	1.3602	3.4687	2.7604	2.1720	1.0837	1.0837
C2	1.4949		1.3131	2.3663	2.0789	2.0866	1.0771	2.1318	2.1318
C3	2.4973	1.3131		2.7699	1.0731	1.0725	2.0764	3.1960	3.1960
F4	1.3602	2.3663	2.7699		3.8430	2.4775	3.3181	1.9813	1.9813
H5	3.4687	2.0789	1.0731	3.8430		1.8339	2.4071	4.0909	4.0909
H6	2.7604	2.0866	1.0725	2.4775	1.8339		3.0415	3.5053	3.5053
H7	2.1720	1.0771	2.0764	3.3181	2.4071	3.0415		2.5225	2.5225
H8	1.0837	2.1318	3.1960	1.9813	4.0909	3.5053	2.5225		1.7560
H9	1.0837	2.1318	3.1960	1.9813	4.0909	3.5053	2.5225	1.7560

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	125.453	C1	C2	H7	114.250
C2	C1	F4	111.865	C2	C1	H8	110.514
C2	C1	H9	110.514	C2	C3	H5	120.867
C2	C3	H6	121.678	C3	C2	H7	120.297
F4	C1	H8	107.795	F4	C1	H9	107.795
H5	C3	H6	117.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.292
2	C	-0.137
3	C	-0.164
4	F	-0.304
5	H	0.075
6	H	0.085
7	H	0.068
8	H	0.042
9	H	0.042

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

	x	y	z	Total
	-0.931	1.581	0.000	1.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.031	-0.274	0.000
y	-0.274	-25.683	0.000
z	0.000	0.000	-25.377

Traceless
	x	y	z
x	4.499	-0.274	0.000
y	-0.274	-2.479	0.000
z	0.000	0.000	-2.020

Polar
3z²-r²	-4.040
x²-y²	4.652
xy	-0.274
xz	0.000
yz	0.000

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

	x	y	z
x	7.068	0.269	0.000
y	0.269	4.873	0.000
z	0.000	0.000	4.049

<r²> (average value of r²) Å²

<r²>	79.693
(<r²>)^1/2	8.927

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-216.013395
Energy at 298.15K
HF Energy	-216.013395
Nuclear repulsion energy	115.308581

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 HF/Def2TZVPP

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	3366	3051	15.13	57.59	0.59	0.74
2	A	3304	2995	7.11	113.49	0.25	0.40
3	A	3282	2975	13.94	64.51	0.15	0.26
4	A	3244	2940	25.50	60.30	0.69	0.82
5	A	3195	2896	40.93	122.85	0.10	0.18
6	A	1852	1678	0.59	45.80	0.12	0.21
7	A	1637	1484	2.49	3.66	0.70	0.82
8	A	1586	1438	29.17	7.81	0.57	0.72
9	A	1519	1377	17.92	5.41	0.21	0.35
10	A	1421	1288	0.12	20.71	0.28	0.43
11	A	1384	1255	5.08	9.59	0.64	0.78
12	A	1276	1156	3.85	1.61	0.71	0.83
13	A	1160	1052	167.74	5.38	0.69	0.82
14	A	1134	1028	5.69	3.25	0.73	0.84
15	A	1091	989	64.39	2.39	0.75	0.85
16	A	1063	964	9.78	2.13	0.10	0.18
17	A	997	904	4.68	4.34	0.09	0.16
18	A	712	645	8.04	2.77	0.44	0.61
19	A	468	425	2.31	3.74	0.38	0.56
20	A	364	330	8.09	1.58	0.75	0.86
21	A	125	113	1.27	4.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17088.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15489.4 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 HF/Def2TZVPP

A	B	C
0.96088	0.14435	0.13950

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	0.429	0.307
C2	0.645	-0.375	0.239
C3	1.789	0.093	-0.207
F4	-1.627	-0.228	-0.335
H5	2.678	-0.509	-0.212
H6	1.882	1.097	-0.581
H7	0.573	-1.386	0.600
H8	-0.928	0.570	1.334
H9	-0.489	1.395	-0.161

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4944	2.4794	1.3677	3.4610	2.7312	2.1881	1.0828	1.0809
C2	1.4944		1.3140	2.3473	2.0865	2.0898	1.0761	2.1365	2.1397
C3	2.4794	1.3140		3.4330	1.0733	1.0751	2.0774	3.1594	2.6244
F4	1.3677	2.3473	3.4330		4.3152	3.7579	2.6562	1.9772	1.9897
H5	3.4610	2.0865	1.0733	4.3152		1.8295	2.4198	4.0683	3.6954
H6	2.7312	2.0898	1.0751	3.7579	1.8295		3.0445	3.4406	2.4262
H7	2.1881	1.0761	2.0774	2.6562	2.4198	3.0445		2.5727	3.0730
H8	1.0828	2.1365	3.1594	1.9772	4.0683	3.4406	2.5727		1.7627
H9	1.0809	2.1397	2.6244	1.9897	3.6954	2.4262	3.0730	1.7627

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	123.855	C1	C2	H7	115.739
C2	C1	F4	110.119	C2	C1	H8	110.982
C2	C1	H9	111.365	C2	C3	H5	121.524
C2	C3	H6	121.703	C3	C2	H7	120.398
F4	C1	H8	107.004	F4	C1	H9	108.125
H5	C3	H6	116.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.283
2	C	-0.125
3	C	-0.141
4	F	-0.303
5	H	0.077
6	H	0.062
7	H	0.074
8	H	0.034
9	H	0.040

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

	x	y	z	Total
	1.536	0.825	0.889	1.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.919	-1.211	-2.092
y	-1.211	-22.493	-1.101
z	-2.092	-1.101	-25.000

Traceless
	x	y	z
x	-2.173	-1.211	-2.092
y	-1.211	2.967	-1.101
z	-2.092	-1.101	-0.794

Polar
3z²-r²	-1.588
x²-y²	-3.426
xy	-1.211
xz	-2.092
yz	-1.101

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

	x	y	z
x	6.826	0.372	-0.734
y	0.372	4.836	-0.315
z	-0.734	-0.315	4.377

<r²> (average value of r²) Å²

<r²>	88.030
(<r²>)^1/2	9.382

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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