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 G4

	hartrees
Energy at 0K	-6349.399838
Energy at 298.15K	-6349.394388
HF Energy	-217.148025
Nuclear repulsion energy	116.661969

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 B3LYP/6-31G(2df,p)

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'	3248	3135	6.12	49.91	0.72	0.84
2	A'	3166	3055	4.32	138.52	0.12	0.21
3	A'	3148	3038	11.06	39.28	0.59	0.75
4	A'	2992	2887	42.82	152.45	0.11	0.19
5	A'	1724	1663	4.25	15.84	0.12	0.22
6	A'	1501	1448	3.85	15.82	0.58	0.73
7	A'	1444	1393	6.20	13.74	0.48	0.65
8	A'	1422	1372	14.61	10.04	0.67	0.80
9	A'	1314	1268	0.19	17.12	0.38	0.55
10	A'	1144	1104	49.82	1.63	0.69	0.82
11	A'	1015	979	29.09	4.88	0.73	0.84
12	A'	911	879	0.85	4.33	0.12	0.21
13	A'	609	587	4.99	1.44	0.71	0.83
14	A'	269	260	1.78	0.95	0.49	0.66
15	A"	3020	2915	38.64	93.30	0.75	0.86
16	A"	1265	1221	0.08	8.75	0.75	0.86
17	A"	1051	1014	11.16	0.41	0.75	0.86
18	A"	1030	994	5.29	0.01	0.75	0.86
19	A"	957	924	32.65	0.33	0.75	0.86
20	A"	564	545	6.73	8.49	0.75	0.86
21	A"	184	178	2.18	4.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15989.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15429.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.57942	0.20121	0.15365

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.211	0.000
C2	0.000	0.954	0.000
C3	1.323	0.845	0.000
F4	-0.265	-1.410	0.000
H5	1.966	1.718	0.000
H6	1.803	-0.127	0.000
H7	-0.486	1.928	0.000
H8	-1.594	-0.180	0.885
H9	-1.594	-0.180	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4972	2.4973	1.3761	3.4878	2.7444	2.1867	1.1004	1.1004
C2	1.4972		1.3271	2.3788	2.1087	2.1018	1.0885	2.1469	2.1469
C3	2.4973	1.3271		2.7580	1.0840	1.0839	2.1080	3.2154	3.2154
F4	1.3761	2.3788	2.7580		3.8418	2.4337	3.3453	2.0149	2.0149
H5	3.4878	2.1087	1.0840	3.8418		1.8517	2.4604	4.1295	4.1295
H6	2.7444	2.1018	1.0839	2.4337	1.8517		3.0756	3.5100	3.5100
H7	2.1867	1.0885	2.1080	3.3453	2.4604	3.0756		2.5407	2.5407
H8	1.1004	2.1469	3.2154	2.0149	4.1295	3.5100	2.5407		1.7703
H9	1.1004	2.1469	3.2154	2.0149	4.1295	3.5100	2.5407	1.7703

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	124.201	C1	C2	H7	114.577
C2	C1	F4	111.695	C2	C1	H8	110.562
C2	C1	H9	110.562	C2	C3	H5	121.669
C2	C3	H6	121.000	C3	C2	H7	121.222
F4	C1	H8	108.390	F4	C1	H9	108.390
H5	C3	H6	117.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.017
3	C	-0.306
4	F	-0.147
5	H	0.114
6	H	0.126
7	H	0.096
8	H	0.111
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
	-0.811	1.297	0.000	1.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	79.744
(<r²>)^1/2	8.930

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-7165.694818
Energy at 298.15K	-7165.689249
HF Energy	-217.146447
Nuclear repulsion energy	114.242173

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 B3LYP/6-31G(2df,p)

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	3228	3115	12.29	59.73	0.60	0.75
2	A	3157	3046	5.60	123.44	0.23	0.37
3	A	3142	3032	10.46	46.99	0.13	0.23
4	A	3057	2950	32.05	60.82	0.67	0.80
5	A	3006	2900	40.29	116.36	0.13	0.23
6	A	1722	1662	0.46	16.38	0.13	0.22
7	A	1504	1451	1.04	8.76	0.66	0.79
8	A	1464	1413	18.23	11.48	0.51	0.68
9	A	1402	1353	16.73	4.70	0.65	0.79
10	A	1316	1270	0.16	15.06	0.47	0.64
11	A	1268	1223	4.06	11.93	0.72	0.84
12	A	1179	1138	2.29	1.79	0.69	0.82
13	A	1071	1033	99.59	4.89	0.51	0.67
14	A	1038	1002	22.33	0.76	0.70	0.83
15	A	989	954	2.12	1.11	0.18	0.31
16	A	968	934	34.21	0.42	0.36	0.53
17	A	926	894	2.60	2.86	0.16	0.28
18	A	656	633	5.34	5.28	0.64	0.78
19	A	436	420	1.79	4.08	0.48	0.64
20	A	323	312	5.83	3.23	0.75	0.85
21	A	115	111	0.89	5.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15983.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15424.3 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 B3LYP/6-31G(2df,p)

A	B	C
0.95142	0.14175	0.13673

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	0.438	0.299
C2	0.644	-0.374	0.240
C3	1.808	0.085	-0.206
F4	-1.647	-0.234	-0.329
H5	2.705	-0.525	-0.203
H6	1.913	1.097	-0.588
H7	0.555	-1.392	0.613
H8	-0.916	0.613	1.340
H9	-0.475	1.412	-0.188

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4965	2.4968	1.3845	3.4897	2.7555	2.1931	1.0993	1.0970
C2	1.4965		1.3281	2.3642	2.1131	2.1113	1.0882	2.1492	2.1499
C3	2.4968	1.3281		3.4710	1.0847	1.0866	2.1030	3.1767	2.6400
F4	1.3845	2.3642	3.4710		4.3627	3.8085	2.6599	2.0097	2.0250
H5	3.4897	2.1131	1.0847	4.3627		1.8456	2.4575	4.0973	3.7227
H6	2.7555	2.1113	1.0866	3.8085	1.8456		3.0791	3.4577	2.4409
H7	2.1931	1.0882	2.1030	2.6599	2.4575	3.0791		2.5911	3.0923
H8	1.0993	2.1492	3.1767	2.0097	4.0973	3.4577	2.5911		1.7802
H9	1.0970	2.1499	2.6400	2.0250	3.7227	2.4409	3.0923	1.7802

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	124.141	C1	C2	H7	115.170
C2	C1	F4	110.231	C2	C1	H8	110.838
C2	C1	H9	111.045	C2	C3	H5	121.963
C2	C3	H6	121.619	C3	C2	H7	120.679
F4	C1	H8	107.477	F4	C1	H9	108.842
H5	C3	H6	116.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	0.001
3	C	-0.303
4	F	-0.161
5	H	0.122
6	H	0.113
7	H	0.103
8	H	0.107
9	H	0.104

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

	x	y	z	Total
	1.310	0.633	0.732	1.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	88.994
(<r²>)^1/2	9.434

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

using model chemistry: G4

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: G4

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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