CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-43.204363
Energy at 298.15K
HF Energy	-43.204363
Nuclear repulsion energy	65.138842

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/CEP-31G*

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'	3442	3091	20.04	50.46	0.71	0.83
2	A'	3368	3024	20.28	148.03	0.26	0.41
3	A'	3344	3003	22.23	33.02	0.49	0.65
4	A'	3260	2928	69.68	164.04	0.12	0.21
5	A'	1873	1682	2.21	44.73	0.17	0.29
6	A'	1641	1473	0.74	13.67	0.73	0.84
7	A'	1572	1412	27.53	7.32	0.60	0.75
8	A'	1547	1390	13.54	7.57	0.65	0.79
9	A'	1414	1269	0.81	21.84	0.31	0.47
10	A'	1233	1107	84.45	2.34	0.74	0.85
11	A'	1085	975	42.05	5.95	0.74	0.85
12	A'	970	871	3.01	10.25	0.15	0.26
13	A'	643	577	9.60	3.39	0.75	0.86
14	A'	281	252	2.58	2.09	0.66	0.80
15	A"	3306	2969	67.27	80.44	0.75	0.86
16	A"	1369	1230	0.08	11.90	0.75	0.86
17	A"	1151	1034	32.66	5.05	0.75	0.86
18	A"	1103	990	14.68	0.03	0.75	0.86
19	A"	1072	963	54.44	10.06	0.75	0.86
20	A"	610	548	12.76	5.23	0.75	0.86
21	A"	170	153	4.84	4.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17227.7 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15470.5 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/CEP-31G*

A	B	C
0.57648	0.19847	0.15185

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-0.216	0.000
C2	0.000	0.959	0.000
C3	1.340	0.847	0.000
F4	-0.274	-1.410	0.000
H5	1.965	1.732	0.000
H6	1.831	-0.115	0.000
H7	-0.471	1.934	0.000
H8	-1.589	-0.199	0.886
H9	-1.589	-0.199	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5131	2.5285	1.3745	3.5090	2.7865	2.2034	1.0901	1.0901
C2	1.5131		1.3449	2.3849	2.1115	2.1223	1.0832	2.1559	2.1559
C3	2.5285	1.3449		2.7754	1.0832	1.0798	2.1125	3.2338	3.2338
F4	1.3745	2.3849	2.7754		3.8586	2.4717	3.3503	1.9956	1.9956
H5	3.5090	2.1115	1.0832	3.8586		1.8518	2.4443	4.1400	4.1400
H6	2.7865	2.1223	1.0798	2.4717	1.8518		3.0817	3.5334	3.5334
H7	2.2034	1.0832	2.1125	3.3503	2.4443	3.0817		2.5654	2.5654
H8	1.0901	2.1559	3.2338	1.9956	4.1400	3.5334	2.5654		1.7721
H9	1.0901	2.1559	3.2338	1.9956	4.1400	3.5334	2.5654	1.7721

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	124.325	C1	C2	H7	115.134
C2	C1	F4	111.276	C2	C1	H8	110.776
C2	C1	H9	110.776	C2	C3	H5	120.449
C2	C3	H6	121.775	C3	C2	H7	120.541
F4	C1	H8	107.572	F4	C1	H9	107.572
H5	C3	H6	117.776

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.003
2	C	-0.128
3	C	-0.463
4	F	-0.306
5	H	0.160
6	H	0.239
7	H	0.250
8	H	0.126
9	H	0.126

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

	x	y	z	Total
	-0.970	1.739	0.000	1.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.580	-0.419	0.000
y	-0.419	-25.527	0.000
z	0.000	0.000	-25.340

Traceless
	x	y	z
x	4.854	-0.419	0.000
y	-0.419	-2.567	0.000
z	0.000	0.000	-2.287

Polar
3z²-r²	-4.574
x²-y²	4.947
xy	-0.419
xz	0.000
yz	0.000

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

	x	y	z
x	6.730	0.171	0.000
y	0.171	4.087	0.000
z	0.000	0.000	3.041

<r²> (average value of r²) Å²

<r²>	67.769
(<r²>)^1/2	8.232

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-43.204719
Energy at 298.15K
HF Energy	-43.204719
Nuclear repulsion energy	63.894848

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/CEP-31G*

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	3422	3073	35.90	60.16	0.57	0.72
2	A	3375	3031	12.19	100.30	0.38	0.55
3	A	3339	2998	49.04	89.55	0.37	0.54
4	A	3332	2992	22.15	38.05	0.62	0.76
5	A	3273	2939	67.65	115.98	0.10	0.19
6	A	1873	1682	0.74	45.64	0.15	0.26
7	A	1646	1478	3.54	7.52	0.72	0.84
8	A	1587	1425	37.48	7.76	0.64	0.78
9	A	1518	1363	26.63	8.69	0.46	0.63
10	A	1414	1270	0.19	16.10	0.29	0.46
11	A	1379	1238	5.08	17.40	0.71	0.83
12	A	1276	1146	4.50	3.40	0.56	0.72
13	A	1158	1040	194.25	9.23	0.55	0.71
14	A	1133	1018	16.57	4.28	0.72	0.84
15	A	1082	972	61.00	9.08	0.74	0.85
16	A	1058	950	12.51	3.19	0.17	0.29
17	A	984	884	4.37	3.45	0.23	0.37
18	A	707	635	8.84	4.08	0.56	0.72
19	A	460	413	2.64	4.91	0.50	0.66
20	A	361	324	8.72	2.14	0.74	0.85
21	A	120	108	1.52	6.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17248.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15488.8 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 HF/CEP-31G*

A	B	C
0.93043	0.14100	0.13651

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	0.424	0.323
C2	0.648	-0.396	0.241
C3	1.811	0.106	-0.211
F4	-1.643	-0.217	-0.348
H5	2.711	-0.498	-0.231
H6	1.896	1.124	-0.568
H7	0.584	-1.420	0.583
H8	-0.947	0.539	1.356
H9	-0.490	1.406	-0.126

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5117	2.5095	1.3821	3.5000	2.7592	2.2178	1.0895	1.0872
C2	1.5117		1.3453	2.3719	2.1190	2.1267	1.0820	2.1587	2.1621
C3	2.5095	1.3453		3.4724	1.0832	1.0826	2.1130	3.2020	2.6450
F4	1.3821	2.3719	3.4724		4.3648	3.7912	2.6971	1.9902	2.0031
H5	3.5000	2.1190	1.0832	4.3648		1.8461	2.4571	4.1198	3.7259
H6	2.7592	2.1267	1.0826	3.7912	1.8461		3.0854	3.4827	2.4432
H7	2.2178	1.0820	2.1130	2.6971	2.4571	3.0854		2.6036	3.1053
H8	1.0895	2.1587	3.2020	1.9902	4.1198	3.4827	2.6036		1.7772
H9	1.0872	2.1621	2.6450	2.0031	3.7259	2.4432	3.1053	1.7772

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	122.783	C1	C2	H7	116.558
C2	C1	F4	110.018	C2	C1	H8	111.138
C2	C1	H9	111.552	C2	C3	H5	121.136
C2	C3	H6	121.929	C3	C2	H7	120.650
F4	C1	H8	106.663	F4	C1	H9	107.828
H5	C3	H6	116.935

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.100
2	C	0.008
3	C	-0.518
4	F	-0.311
5	H	0.169
6	H	0.216
7	H	0.268
8	H	0.118
9	H	0.149

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

	x	y	z	Total
	1.682	0.882	1.018	2.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.999	-1.176	-2.232
y	-1.176	-22.081	-1.153
z	-2.232	-1.153	-24.960

Traceless
	x	y	z
x	-2.479	-1.176	-2.232
y	-1.176	3.398	-1.153
z	-2.232	-1.153	-0.920

Polar
3z²-r²	-1.840
x²-y²	-3.918
xy	-1.176
xz	-2.232
yz	-1.153

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

	x	y	z
x	6.375	0.516	-0.910
y	0.516	4.138	-0.422
z	-0.910	-0.422	3.475

<r²> (average value of r²) Å²

<r²>	74.632
(<r²>)^1/2	8.639

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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