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 B3LYP/6-31G

	hartrees
Energy at 0K	-217.087424
Energy at 298.15K
HF Energy	-217.087424
Nuclear repulsion energy	115.206057

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

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'	3275	3150	9.48	51.76	0.73	0.84
2	A'	3186	3065	5.67	132.87	0.11	0.20
3	A'	3162	3041	12.55	51.67	0.47	0.64
4	A'	3040	2925	38.78	164.21	0.12	0.21
5	A'	1739	1673	2.78	13.23	0.12	0.22
6	A'	1541	1482	1.83	25.21	0.60	0.75
7	A'	1484	1428	5.24	12.13	0.48	0.65
8	A'	1421	1367	10.42	15.44	0.60	0.75
9	A'	1349	1298	0.09	18.36	0.43	0.60
10	A'	1125	1083	13.82	2.42	0.74	0.85
11	A'	1000	962	42.89	5.44	0.74	0.85
12	A'	915	880	6.59	5.02	0.15	0.26
13	A'	601	579	5.02	2.11	0.74	0.85
14	A'	271	261	4.14	1.14	0.56	0.72
15	A"	3082	2965	38.72	101.45	0.75	0.86
16	A"	1236	1189	0.11	14.09	0.75	0.86
17	A"	1064	1023	4.85	1.20	0.75	0.86
18	A"	1037	998	17.77	0.04	0.75	0.86
19	A"	992	954	50.69	0.66	0.75	0.86
20	A"	579	557	11.67	13.53	0.75	0.86
21	A"	162	155	4.08	6.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16130.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15517.1 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 B3LYP/6-31G

A	B	C
0.55351	0.19889	0.15048

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.959	-0.182	0.000
C2	0.000	0.969	0.000
C3	1.329	0.840	0.000
F4	-0.258	-1.438	0.000
H5	1.984	1.705	0.000
H6	1.796	-0.138	0.000
H7	-0.472	1.951	0.000
H8	-1.602	-0.168	0.890
H9	-1.602	-0.168	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4981	2.5061	1.4390	3.4963	2.7559	2.1875	1.0975	1.0975
C2	1.4981		1.3348	2.4206	2.1162	2.1098	1.0898	2.1566	2.1566
C3	2.5061	1.3348		2.7764	1.0848	1.0845	2.1159	3.2246	3.2246
F4	1.4390	2.4206	2.7764		3.8606	2.4306	3.3957	2.0521	2.0521
H5	3.4963	2.1162	1.0848	3.8606		1.8527	2.4687	4.1425	4.1425
H6	2.7559	2.1098	1.0845	2.4306	1.8527		3.0838	3.5128	3.5128
H7	2.1875	1.0898	2.1159	3.3957	2.4687	3.0838		2.5609	2.5609
H8	1.0975	2.1566	3.2246	2.0521	4.1425	3.5128	2.5609		1.7793
H9	1.0975	2.1566	3.2246	2.0521	4.1425	3.5128	2.5609	1.7793

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	124.312	C1	C2	H7	114.482
C2	C1	F4	110.985	C2	C1	H8	111.443
C2	C1	H9	111.443	C2	C3	H5	121.645
C2	C3	H6	121.047	C3	C2	H7	121.205
F4	C1	H8	107.230	F4	C1	H9	107.230
H5	C3	H6	117.307

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.018
2	C	-0.112
3	C	-0.274
4	F	-0.349
5	H	0.129
6	H	0.153
7	H	0.131
8	H	0.152
9	H	0.152

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

	x	y	z	Total
	-1.006	1.809	0.000	2.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.554	-0.314	0.000
y	-0.314	-25.618	0.000
z	0.000	0.000	-24.764

Traceless
	x	y	z
x	4.636	-0.314	0.000
y	-0.314	-2.959	0.000
z	0.000	0.000	-1.678

Polar
3z²-r²	-3.355
x²-y²	5.063
xy	-0.314
xz	0.000
yz	0.000

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

	x	y	z
x	6.445	0.157	0.000
y	0.157	4.486	0.000
z	0.000	0.000	2.612

<r²> (average value of r²) Å²

<r²>	81.052
(<r²>)^1/2	9.003

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-217.086598
Energy at 298.15K
HF Energy	-217.086598
Nuclear repulsion energy	112.718229

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

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	3254	3130	19.26	63.90	0.57	0.73
2	A	3185	3064	8.04	105.20	0.25	0.40
3	A	3163	3043	10.35	64.76	0.12	0.21
4	A	3117	2998	28.86	70.89	0.71	0.83
5	A	3057	2941	37.15	125.48	0.12	0.22
6	A	1732	1666	0.47	16.19	0.14	0.25
7	A	1547	1488	1.88	12.65	0.65	0.79
8	A	1501	1444	11.74	14.48	0.51	0.67
9	A	1407	1353	14.71	7.28	0.75	0.86
10	A	1350	1299	0.13	16.20	0.47	0.64
11	A	1257	1209	3.90	18.61	0.72	0.84
12	A	1192	1147	0.80	4.35	0.70	0.83
13	A	1057	1016	13.19	1.23	0.74	0.85
14	A	1007	969	7.88	1.00	0.45	0.62
15	A	1002	964	41.92	5.21	0.68	0.81
16	A	994	956	85.72	1.24	0.22	0.36
17	A	938	902	19.86	6.58	0.24	0.39
18	A	659	634	7.56	8.25	0.68	0.81
19	A	440	423	2.36	5.03	0.48	0.65
20	A	319	307	8.74	5.32	0.75	0.86
21	A	107	103	1.49	7.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16140.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15527.2 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

A	B	C
0.92118	0.13823	0.13330

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.468	0.298
C2	0.650	-0.364	0.257
C3	1.823	0.068	-0.218
F4	-1.682	-0.251	-0.327
H5	2.713	-0.554	-0.201
H6	1.940	1.063	-0.640
H7	0.553	-1.367	0.669
H8	-0.910	0.671	1.327
H9	-0.464	1.415	-0.235

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4938	2.4997	1.4495	3.4927	2.7630	2.1928	1.0962	1.0942
C2	1.4938		1.3372	2.4069	2.1212	2.1227	1.0882	2.1565	2.1562
C3	2.4997	1.3372		3.5213	1.0853	1.0876	2.1115	3.1970	2.6546
F4	1.4495	2.4069	3.5213		4.4070	3.8655	2.6890	2.0448	2.0658
H5	3.4927	2.1212	1.0853	4.4070		1.8452	2.4664	4.1180	3.7375
H6	2.7630	2.1227	1.0876	3.8655	1.8452		3.0891	3.4851	2.4630
H7	2.1928	1.0882	2.1115	2.6890	2.4664	3.0891		2.5931	3.0966
H8	1.0962	2.1565	3.1970	2.0448	4.1180	3.4851	2.5931		1.7867
H9	1.0942	2.1562	2.6546	2.0658	3.7375	2.4630	3.0966	1.7867

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	123.916	C1	C2	H7	115.361
C2	C1	F4	109.712	C2	C1	H8	111.817
C2	C1	H9	111.923	C2	C3	H5	121.900
C2	C3	H6	121.849	C3	C2	H7	120.707
F4	C1	H8	106.049	F4	C1	H9	107.787
H5	C3	H6	116.251

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.000
2	C	-0.069
3	C	-0.288
4	F	-0.354
5	H	0.140
6	H	0.133
7	H	0.146
8	H	0.148
9	H	0.143

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

	x	y	z	Total
	1.848	0.944	0.973	2.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.003	-1.388	-1.911
y	-1.388	-22.191	-0.944
z	-1.911	-0.944	-24.294

Traceless
	x	y	z
x	-2.760	-1.388	-1.911
y	-1.388	2.957	-0.944
z	-1.911	-0.944	-0.197

Polar
3z²-r²	-0.394
x²-y²	-3.812
xy	-1.388
xz	-1.911
yz	-0.944

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

	x	y	z
x	6.311	0.214	-0.901
y	0.214	4.226	-0.607
z	-0.901	-0.607	3.128

<r²> (average value of r²) Å²

<r²>	90.944
(<r²>)^1/2	9.536

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

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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