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 BLYP/3-21G*

	hartrees
Energy at 0K	-215.871853
Energy at 298.15K
HF Energy	-215.871853
Nuclear repulsion energy	115.243665

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 BLYP/3-21G*

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'	3182	3162	7.12	46.05	0.69	0.81
2	A'	3101	3081	5.46	131.79	0.12	0.22
3	A'	3087	3067	9.41	34.95	0.70	0.82
4	A'	2920	2901	48.09	149.39	0.12	0.21
5	A'	1665	1654	3.95	8.88	0.10	0.18
6	A'	1525	1515	1.63	25.28	0.63	0.77
7	A'	1443	1434	6.96	12.41	0.50	0.66
8	A'	1386	1377	9.02	22.55	0.55	0.71
9	A'	1314	1305	0.21	15.78	0.46	0.63
10	A'	1088	1081	13.58	3.13	0.72	0.84
11	A'	985	978	34.70	4.67	0.74	0.85
12	A'	868	862	1.69	3.08	0.15	0.26
13	A'	590	586	1.68	1.66	0.73	0.85
14	A'	297	295	3.81	0.83	0.48	0.65
15	A"	2936	2917	52.95	105.20	0.75	0.86
16	A"	1225	1217	0.45	15.67	0.75	0.86
17	A"	1040	1033	0.22	0.67	0.75	0.86
18	A"	1005	999	23.36	0.07	0.75	0.86
19	A"	936	930	40.44	0.34	0.75	0.86
20	A"	565	561	13.56	13.85	0.75	0.86
21	A"	195	194	2.74	6.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15675.3 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15573.4 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 BLYP/3-21G*

A	B	C
0.53844	0.20442	0.15248

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.982	0.000
C2	-0.974	0.181	0.000
C3	-0.544	1.448	0.000
F4	1.352	-0.500	0.000
H5	-1.224	2.300	0.000
H6	0.529	1.646	0.000
H7	-2.036	-0.086	0.000
H8	-0.164	-1.617	0.894
H9	-0.164	-1.617	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5169	2.4899	1.4352	3.5028	2.6811	2.2242	1.1083	1.1083
C2	1.5169		1.3382	2.4239	2.1339	2.0994	1.0942	2.1646	2.1646
C3	2.4899	1.3382		2.7183	1.0905	1.0908	2.1393	3.2146	3.2146
F4	1.4352	2.4239	2.7183		3.8050	2.2992	3.4128	2.0839	2.0839
H5	3.5028	2.1339	1.0905	3.8050		1.8708	2.5197	4.1548	4.1548
H6	2.6811	2.0994	1.0908	2.2992	1.8708		3.0945	3.4534	3.4534
H7	2.2242	1.0942	2.1393	3.4128	2.5197	3.0945		2.5780	2.5780
H8	1.1083	2.1646	3.2146	2.0839	4.1548	3.4534	2.5780		1.7875
H9	1.1083	2.1646	3.2146	2.0839	4.1548	3.4534	2.5780	1.7875

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	121.275	C1	C2	H7	115.876
C2	C1	F4	110.351	C2	C1	H8	110.116
C2	C1	H9	110.116	C2	C3	H5	122.625
C2	C3	H6	119.259	C3	C2	H7	122.848
F4	C1	H8	109.356	F4	C1	H9	109.356
H5	C3	H6	118.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.210
3	C	-0.329
4	F	-0.257
5	H	0.170
6	H	0.184
7	H	0.171
8	H	0.185
9	H	0.185

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

	x	y	z	Total
	-1.433	-0.646	0.000	1.572
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.505	1.009	0.000
y	1.009	-21.255	0.000
z	0.000	0.000	-25.031

Traceless
	x	y	z
x	-1.362	1.009	0.000
y	1.009	3.513	0.000
z	0.000	0.000	-2.151

Polar
3z²-r²	-4.302
x²-y²	-3.250
xy	1.009
xz	0.000
yz	0.000

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

	x	y	z
x	4.397	0.195	0.000
y	0.195	6.313	0.000
z	0.000	0.000	2.447

<r²> (average value of r²) Å²

<r²>	80.277
(<r²>)^1/2	8.960

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-215.867632
Energy at 298.15K
HF Energy	-215.867632
Nuclear repulsion energy	112.138787

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 BLYP/3-21G*

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	3151	3131	17.37	59.85	0.54	0.70
2	A	3091	3070	6.38	94.09	0.31	0.47
3	A	3070	3050	9.13	65.63	0.11	0.19
4	A	2968	2949	41.68	62.95	0.58	0.74
5	A	2924	2905	47.85	121.76	0.18	0.30
6	A	1661	1650	1.04	9.83	0.12	0.21
7	A	1526	1516	0.46	16.73	0.67	0.81
8	A	1472	1462	9.17	13.32	0.44	0.61
9	A	1391	1381	16.78	8.25	0.75	0.85
10	A	1317	1309	0.12	14.13	0.49	0.66
11	A	1237	1229	3.16	21.21	0.72	0.84
12	A	1153	1145	0.33	2.59	0.74	0.85
13	A	1018	1011	7.02	0.52	0.52	0.68
14	A	996	990	58.57	5.53	0.55	0.71
15	A	979	973	15.08	2.00	0.65	0.79
16	A	934	928	48.50	0.34	0.51	0.68
17	A	901	895	7.37	3.11	0.17	0.30
18	A	618	614	8.74	9.23	0.72	0.84
19	A	433	430	1.64	5.06	0.47	0.64
20	A	287	285	5.61	4.45	0.75	0.86
21	A	102	101	1.04	7.45	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15614.1 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15512.6 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 BLYP/3-21G*

A	B	C
0.96453	0.13582	0.12942

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	0.481	0.255
C2	0.651	-0.374	0.220
C3	1.851	0.061	-0.190
F4	-1.713	-0.254	-0.284
H5	2.738	-0.575	-0.159
H6	1.993	1.076	-0.574
H7	0.518	-1.392	0.598
H8	-0.834	0.754	1.302
H9	-0.438	1.413	-0.317

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5126	2.5223	1.4414	3.5217	2.7832	2.2065	1.1078	1.1052
C2	1.5126		1.3402	2.4198	2.1303	2.1291	1.0942	2.1565	2.1608
C3	2.5223	1.3402		3.5784	1.0920	1.0942	2.1231	3.1488	2.6616
F4	1.4414	2.4198	3.5784		4.4636	3.9478	2.6556	2.0751	2.0984
H5	3.5217	2.1303	1.0920	4.4636		1.8578	2.4832	4.0817	3.7504
H6	2.7832	2.1291	1.0942	3.9478	1.8578		3.1047	3.4081	2.4683
H7	2.2065	1.0942	2.1231	2.6556	2.4832	3.1047		2.6329	3.1021
H8	1.1078	2.1565	3.1488	2.0751	4.0817	3.4081	2.6329		1.7925
H9	1.1052	2.1608	2.6616	2.0984	3.7504	2.4683	3.1021	1.7925

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	124.177	C1	C2	H7	114.702
C2	C1	F4	109.975	C2	C1	H8	109.796
C2	C1	H9	110.293	C2	C3	H5	121.964
C2	C3	H6	121.660	C3	C2	H7	121.079
F4	C1	H8	108.268	F4	C1	H9	110.276
H5	C3	H6	116.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.111
2	C	-0.177
3	C	-0.341
4	F	-0.265
5	H	0.180
6	H	0.171
7	H	0.184
8	H	0.184
9	H	0.176

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

	x	y	z	Total
	1.379	0.738	0.687	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.265	-0.987	-1.380
y	-0.987	-22.233	-0.863
z	-1.380	-0.863	-24.592

Traceless
	x	y	z
x	-1.853	-0.987	-1.380
y	-0.987	2.696	-0.863
z	-1.380	-0.863	-0.843

Polar
3z²-r²	-1.685
x²-y²	-3.032
xy	-0.987
xz	-1.380
yz	-0.863

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

	x	y	z
x	6.198	0.160	-0.800
y	0.160	4.200	-0.558
z	-0.800	-0.558	2.851

<r²> (average value of r²) Å²

<r²>	92.212
(<r²>)^1/2	9.603

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

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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