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	-43.132696
Energy at 298.15K
HF Energy	-43.132696
Nuclear repulsion energy	64.558382

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'	3459	3118	25.46	53.84	0.69	0.82
2	A'	3375	3042	23.96	166.92	0.24	0.39
3	A'	3348	3018	20.98	30.52	0.54	0.70
4	A'	3278	2954	60.12	181.87	0.12	0.21
5	A'	1851	1669	1.97	40.21	0.15	0.27
6	A'	1646	1484	1.46	18.43	0.72	0.84
7	A'	1578	1422	9.33	10.52	0.55	0.71
8	A'	1533	1382	14.45	7.03	0.72	0.84
9	A'	1434	1293	0.29	24.10	0.32	0.49
10	A'	1205	1086	30.27	2.50	0.61	0.76
11	A'	1064	959	68.09	8.68	0.74	0.85
12	A'	964	869	15.71	14.00	0.13	0.23
13	A'	638	575	10.95	4.75	0.75	0.85
14	A'	282	254	5.00	2.42	0.66	0.79
15	A"	3343	3013	58.94	85.86	0.75	0.86
16	A"	1334	1203	0.01	16.29	0.75	0.86
17	A"	1160	1045	8.86	9.94	0.75	0.86
18	A"	1121	1011	109.52	4.11	0.75	0.86
19	A"	1106	997	2.89	3.37	0.75	0.86
20	A"	628	566	19.36	6.58	0.75	0.86
21	A"	155	140	7.25	4.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17251.0 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 15550.1 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
0.55454	0.19738	0.14967

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	-0.970	-0.190	0.000
C2	0.000	0.971	0.000
C3	1.344	0.841	0.000
F4	-0.265	-1.431	0.000
H5	1.980	1.714	0.000
H6	1.819	-0.126	0.000
H7	-0.460	1.949	0.000
H8	-1.596	-0.193	0.888
H9	-1.596	-0.193	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5127	2.5329	1.4280	3.5110	2.7901	2.1985	1.0860	1.0860
C2	1.5127		1.3502	2.4173	2.1149	2.1246	1.0809	2.1657	2.1657
C3	2.5329	1.3502		2.7843	1.0806	1.0773	2.1177	3.2400	3.2400
F4	1.4280	2.4173	2.7843		3.8648	2.4596	3.3862	2.0227	2.0227
H5	3.5110	2.1149	1.0806	3.8648		1.8473	2.4519	4.1487	4.1487
H6	2.7901	2.1246	1.0773	2.4596	1.8473		3.0829	3.5291	3.5291
H7	2.1985	1.0809	2.1177	3.3862	2.4519	3.0829		2.5818	2.5818
H8	1.0860	2.1657	3.2400	2.0227	4.1487	3.5291	2.5818		1.7755
H9	1.0860	2.1657	3.2400	2.0227	4.1487	3.5291	2.5818	1.7755

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	124.339	C1	C2	H7	114.893
C2	C1	F4	110.539	C2	C1	H8	111.839
C2	C1	H9	111.839	C2	C3	H5	120.516
C2	C3	H6	121.734	C3	C2	H7	120.768
F4	C1	H8	106.341	F4	C1	H9	106.341
H5	C3	H6	117.749

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.016
2	C	-0.099
3	C	-0.392
4	F	-0.367
5	H	0.139
6	H	0.228
7	H	0.229
8	H	0.139
9	H	0.139

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

	x	y	z	Total
	-1.202	2.336	0.000	2.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.168	-0.294	0.000
y	-0.294	-26.905	0.000
z	0.000	0.000	-25.465

Traceless
	x	y	z
x	6.016	-0.294	0.000
y	-0.294	-4.088	0.000
z	0.000	0.000	-1.929

Polar
3z²-r²	-3.857
x²-y²	6.736
xy	-0.294
xz	0.000
yz	0.000

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

	x	y	z
x	6.653	0.028	0.000
y	0.028	3.993	0.000
z	0.000	0.000	2.772

<r²> (average value of r²) Å²

<r²>	68.609
(<r²>)^1/2	8.283

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-43.133360
Energy at 298.15K
HF Energy	-43.133360
Nuclear repulsion energy	63.268025

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	3439	3100	47.50	67.12	0.52	0.68
2	A	3389	3055	17.42	83.93	0.34	0.51
3	A	3369	3037	40.91	95.96	0.69	0.82
4	A	3340	3011	15.25	66.91	0.21	0.35
5	A	3293	2969	59.26	128.36	0.09	0.17
6	A	1851	1668	0.47	46.05	0.14	0.24
7	A	1654	1491	5.45	8.95	0.74	0.85
8	A	1593	1436	23.80	13.99	0.58	0.73
9	A	1508	1360	19.50	5.87	0.62	0.77
10	A	1436	1295	0.03	20.52	0.33	0.50
11	A	1357	1223	4.97	21.80	0.74	0.85
12	A	1282	1155	2.72	4.14	0.43	0.61
13	A	1153	1039	7.09	14.45	0.71	0.83
14	A	1120	1010	107.12	4.78	0.75	0.86
15	A	1073	967	86.63	6.29	0.75	0.86
16	A	1065	960	59.28	5.84	0.26	0.42
17	A	992	894	32.29	9.31	0.21	0.35
18	A	713	643	10.96	4.67	0.46	0.63
19	A	463	417	3.45	6.47	0.50	0.66
20	A	357	322	12.60	2.56	0.71	0.83
21	A	112	101	2.54	7.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17279.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 15576.1 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
0.90181	0.13851	0.13409

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	-0.602	0.457	0.320
C2	0.653	-0.379	0.265
C3	1.823	0.086	-0.224
F4	-1.667	-0.241	-0.346
H5	2.711	-0.530	-0.227
H6	1.920	1.083	-0.629
H7	0.574	-1.383	0.653
H8	-0.951	0.609	1.337
H9	-0.492	1.409	-0.186

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5094	2.5131	1.4373	3.5001	2.7669	2.2095	1.0853	1.0832
C2	1.5094		1.3508	2.4029	2.1214	2.1317	1.0790	2.1673	2.1706
C3	2.5131	1.3508		3.5071	1.0804	1.0806	2.1181	3.2256	2.6666
F4	1.4373	2.4029	3.5071		4.3886	3.8340	2.7063	2.0168	2.0321
H5	3.5001	2.1214	1.0804	4.3886		1.8404	2.4633	4.1416	3.7441
H6	2.7669	2.1317	1.0806	3.8340	1.8404		3.0882	3.5121	2.4743
H7	2.2095	1.0790	2.1181	2.7063	2.4633	3.0882		2.6002	3.1041
H8	1.0853	2.1673	3.2256	2.0168	4.1416	3.5121	2.6002		1.7800
H9	1.0832	2.1706	2.6666	2.0321	3.7441	2.4743	3.1041	1.7800

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	122.864	C1	C2	H7	116.225
C2	C1	F4	109.241	C2	C1	H8	112.257
C2	C1	H9	112.658	C2	C3	H5	121.113
C2	C3	H6	122.106	C3	C2	H7	120.908
F4	C1	H8	105.313	F4	C1	H9	106.611
H5	C3	H6	116.781

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.103
2	C	0.052
3	C	-0.465
4	F	-0.371
5	H	0.152
6	H	0.198
7	H	0.251
8	H	0.130
9	H	0.156

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

	x	y	z	Total
	2.266	1.263	1.278	2.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.359	-1.810	-2.777
y	-1.810	-22.254	-1.322
z	-2.777	-1.322	-25.031

Traceless
	x	y	z
x	-3.717	-1.810	-2.777
y	-1.810	3.941	-1.322
z	-2.777	-1.322	-0.224

Polar
3z²-r²	-0.449
x²-y²	-5.105
xy	-1.810
xz	-2.777
yz	-1.322

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

	x	y	z
x	6.389	0.588	-0.951
y	0.588	3.913	-0.452
z	-0.951	-0.452	3.334

<r²> (average value of r²) Å²

<r²>	75.945
(<r²>)^1/2	8.715

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)