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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-216.904576
Energy at 298.15K
HF Energy	-216.722983
Nuclear repulsion energy	116.420918

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 B2PLYP/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'	3301	3133	7.12	50.29	0.73	0.85
2	A'	3215	3051	5.08	130.89	0.12	0.21
3	A'	3194	3032	12.02	44.23	0.51	0.68
4	A'	3063	2907	42.72	146.55	0.11	0.20
5	A'	1743	1655	2.54	9.96	0.12	0.21
6	A'	1557	1478	1.37	19.64	0.61	0.76
7	A'	1481	1405	6.72	11.62	0.49	0.66
8	A'	1456	1382	18.78	9.59	0.72	0.84
9	A'	1338	1270	0.30	17.05	0.39	0.56
10	A'	1154	1095	42.31	2.15	0.72	0.84
11	A'	1031	978	35.42	5.12	0.75	0.86
12	A'	929	882	1.94	4.70	0.16	0.27
13	A'	613	581	5.06	1.55	0.73	0.84
14	A'	277	263	2.60	0.85	0.53	0.69
15	A"	3100	2943	43.07	93.06	0.75	0.86
16	A"	1280	1215	0.02	11.41	0.75	0.86
17	A"	1073	1019	10.09	0.35	0.75	0.86
18	A"	1036	983	13.91	0.02	0.75	0.86
19	A"	950	902	36.77	0.36	0.75	0.86
20	A"	566	537	7.86	12.22	0.75	0.86
21	A"	173	164	2.91	5.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16263.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15437.2 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 B2PLYP/6-31G*

A	B	C
0.57143	0.20190	0.15349

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.201	0.000
C2	0.000	0.958	0.000
C3	1.327	0.834	0.000
F4	-0.265	-1.410	0.000
H5	1.975	1.702	0.000
H6	1.796	-0.142	0.000
H7	-0.470	1.939	0.000
H8	-1.595	-0.176	0.886
H9	-1.595	-0.176	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4972	2.4993	1.3889	3.4880	2.7453	2.1927	1.0969	1.0969
C2	1.4972		1.3327	2.3824	2.1105	2.1065	1.0882	2.1475	2.1475
C3	2.4993	1.3327		2.7510	1.0836	1.0831	2.1098	3.2153	3.2153
F4	1.3889	2.3824	2.7510		3.8344	2.4198	3.3553	2.0191	2.0191
H5	3.4880	2.1105	1.0836	3.8344		1.8534	2.4563	4.1293	4.1293
H6	2.7453	2.1065	1.0831	2.4198	1.8534		3.0773	3.5050	3.5050
H7	2.1927	1.0882	2.1098	3.3553	2.4563	3.0773		2.5535	2.5535
H8	1.0969	2.1475	3.2153	2.0191	4.1293	3.5050	2.5535		1.7719
H9	1.0969	2.1475	3.2153	2.0191	4.1293	3.5050	2.5535	1.7719

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	123.962	C1	C2	H7	115.102
C2	C1	F4	111.225	C2	C1	H8	110.811
C2	C1	H9	110.811	C2	C3	H5	121.378
C2	C3	H6	121.025	C3	C2	H7	120.936
F4	C1	H8	108.062	F4	C1	H9	108.062
H5	C3	H6	117.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.031
2	C	-0.140
3	C	-0.335
4	F	-0.325
5	H	0.153
6	H	0.170
7	H	0.148
8	H	0.150
9	H	0.150

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

	x	y	z	Total
	-0.827	1.421	0.000	1.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.973	-0.377	0.009
y	-0.377	-24.863	-0.003
z	0.009	-0.003	-24.800

Traceless
	x	y	z
x	3.859	-0.377	0.009
y	-0.377	-1.977	-0.003
z	0.009	-0.003	-1.882

Polar
3z²-r²	-3.765
x²-y²	3.890
xy	-0.377
xz	0.009
yz	-0.003

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

	x	y	z
x	6.413	0.217	-0.002
y	0.217	4.505	0.000
z	-0.002	0.000	2.839

<r²> (average value of r²) Å²

<r²>	79.847
(<r²>)^1/2	8.936

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-216.903444
Energy at 298.15K
HF Energy	-216.721913
Nuclear repulsion energy	113.963528

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 B2PLYP/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	3279	3113	14.06	60.11	0.61	0.75
2	A	3209	3046	6.63	111.17	0.24	0.39
3	A	3192	3029	10.37	55.28	0.12	0.22
4	A	3129	2970	35.23	63.85	0.74	0.85
5	A	3076	2920	40.62	110.84	0.12	0.21
6	A	1740	1652	0.36	10.59	0.12	0.22
7	A	1559	1480	0.47	10.34	0.68	0.81
8	A	1500	1424	19.05	11.52	0.54	0.70
9	A	1430	1358	22.26	5.47	0.66	0.80
10	A	1337	1270	0.11	14.03	0.47	0.64
11	A	1286	1221	3.40	15.41	0.73	0.84
12	A	1206	1144	2.04	2.08	0.70	0.82
13	A	1076	1021	100.10	5.85	0.52	0.68
14	A	1043	990	30.38	1.00	0.61	0.76
15	A	1009	958	3.11	1.14	0.17	0.30
16	A	962	913	38.37	0.41	0.45	0.62
17	A	946	898	2.88	2.88	0.19	0.32
18	A	657	623	6.16	7.15	0.69	0.81
19	A	440	418	2.18	4.41	0.52	0.68
20	A	328	311	6.60	4.27	0.75	0.86
21	A	115	109	1.03	6.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16259.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15433.1 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 B2PLYP/6-31G*

A	B	C
0.94374	0.14133	0.13625

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.445	0.300
C2	0.642	-0.376	0.243
C3	1.810	0.083	-0.208
F4	-1.652	-0.236	-0.329
H5	2.705	-0.529	-0.205
H6	1.914	1.093	-0.594
H7	0.553	-1.392	0.619
H8	-0.914	0.626	1.336
H9	-0.468	1.409	-0.199

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4945	2.4953	1.3974	3.4878	2.7514	2.1957	1.0958	1.0944
C2	1.4945		1.3340	2.3679	2.1167	2.1161	1.0873	2.1492	2.1480
C3	2.4953	1.3340		3.4789	1.0842	1.0861	2.1072	3.1780	2.6363
F4	1.3974	2.3679	3.4789		4.3684	3.8150	2.6645	2.0144	2.0306
H5	3.4878	2.1167	1.0842	4.3684		1.8464	2.4598	4.0993	3.7184
H6	2.7514	2.1161	1.0861	3.8150	1.8464		3.0822	3.4557	2.4357
H7	2.1957	1.0873	2.1072	2.6645	2.4598	3.0822		2.5964	3.0921
H8	1.0958	2.1492	3.1780	2.0144	4.0993	3.4557	2.5964		1.7798
H9	1.0944	2.1480	2.6363	2.0306	3.7184	2.4357	3.0921	1.7798

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	123.721	C1	C2	H7	115.627
C2	C1	F4	109.884	C2	C1	H8	111.205
C2	C1	H9	111.198	C2	C3	H5	121.820
C2	C3	H6	121.598	C3	C2	H7	120.639
F4	C1	H8	107.173	F4	C1	H9	108.553
H5	C3	H6	116.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.020
2	C	-0.107
3	C	-0.343
4	F	-0.334
5	H	0.161
6	H	0.154
7	H	0.160
8	H	0.146
9	H	0.144

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

	x	y	z	Total
	1.455	0.717	0.803	1.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.271	-1.008	-1.607
y	-1.008	-22.237	-0.859
z	-1.607	-0.859	-24.370

Traceless
	x	y	z
x	-1.968	-1.008	-1.607
y	-1.008	2.584	-0.859
z	-1.607	-0.859	-0.616

Polar
3z²-r²	-1.231
x²-y²	-3.035
xy	-1.008
xz	-1.607
yz	-0.859

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

	x	y	z
x	6.174	0.172	-0.863
y	0.172	4.382	-0.561
z	-0.863	-0.561	3.246

<r²> (average value of r²) Å²

<r²>	89.296
(<r²>)^1/2	9.450

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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