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 PBEPBE/6-31G

	hartrees
Energy at 0K	-216.828425
Energy at 298.15K
HF Energy	-216.828425
Nuclear repulsion energy	114.664826

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 PBEPBE/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'	3213	3168	8.96	52.78	0.71	0.83
2	A'	3121	3078	4.62	134.18	0.11	0.20
3	A'	3096	3053	12.54	53.44	0.45	0.62
4	A'	2959	2919	41.13	177.26	0.11	0.20
5	A'	1689	1666	3.49	14.27	0.13	0.23
6	A'	1489	1469	2.76	26.69	0.58	0.73
7	A'	1435	1416	5.60	13.35	0.47	0.64
8	A'	1372	1353	8.48	19.00	0.61	0.75
9	A'	1306	1288	0.05	17.25	0.44	0.62
10	A'	1092	1077	14.45	2.36	0.74	0.85
11	A'	973	960	39.45	5.13	0.74	0.85
12	A'	897	885	6.59	3.98	0.17	0.29
13	A'	585	577	3.56	2.06	0.74	0.85
14	A'	263	259	3.70	1.13	0.54	0.71
15	A"	3001	2960	38.93	109.36	0.75	0.86
16	A"	1195	1178	0.37	14.84	0.75	0.86
17	A"	1025	1010	2.19	0.95	0.75	0.86
18	A"	1002	988	22.04	0.06	0.75	0.86
19	A"	942	929	49.17	0.44	0.75	0.86
20	A"	557	550	13.00	13.12	0.75	0.86
21	A"	163	161	3.56	6.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15687.6 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15471.1 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 PBEPBE/6-31G

A	B	C
0.54711	0.19757	0.14931

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	-0.179	0.000
C2	0.000	0.972	0.000
C3	1.337	0.839	0.000
F4	-0.262	-1.444	0.000
H5	2.001	1.706	0.000
H6	1.799	-0.152	0.000
H7	-0.474	1.963	0.000
H8	-1.612	-0.160	0.896
H9	-1.612	-0.160	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5001	2.5136	1.4454	3.5115	2.7609	2.1972	1.1074	1.1074
C2	1.5001		1.3435	2.4301	2.1313	2.1214	1.0983	2.1641	2.1641
C3	2.5136	1.3435		2.7863	1.0927	1.0929	2.1313	3.2396	3.2396
F4	1.4454	2.4301	2.7863		3.8783	2.4323	3.4136	2.0674	2.0674
H5	3.5115	2.1313	1.0927	3.8783		1.8689	2.4877	4.1639	4.1639
H6	2.7609	2.1214	1.0929	2.4323	1.8689		3.1046	3.5268	3.5268
H7	2.1972	1.0983	2.1313	3.4136	2.4877	3.1046		2.5705	2.5705
H8	1.1074	2.1641	3.2396	2.0674	4.1639	3.5268	2.5705		1.7922
H9	1.1074	2.1641	3.2396	2.0674	4.1639	3.5268	2.5705	1.7922

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	124.152	C1	C2	H7	114.594
C2	C1	F4	111.171	C2	C1	H8	111.300
C2	C1	H9	111.300	C2	C3	H5	121.712
C2	C3	H6	120.743	C3	C2	H7	121.254
F4	C1	H8	107.424	F4	C1	H9	107.424
H5	C3	H6	117.545

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.046
2	C	-0.122
3	C	-0.299
4	F	-0.312
5	H	0.141
6	H	0.161
7	H	0.144
8	H	0.166
9	H	0.166

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

	x	y	z	Total
	-0.982	1.678	0.000	1.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.618	-0.339	0.000
y	-0.339	-25.310	0.000
z	0.000	0.000	-24.852

Traceless
	x	y	z
x	4.463	-0.339	0.000
y	-0.339	-2.575	0.000
z	0.000	0.000	-1.888

Polar
3z²-r²	-3.776
x²-y²	4.692
xy	-0.339
xz	0.000
yz	0.000

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

	x	y	z
x	6.603	0.213	0.000
y	0.213	4.666	0.000
z	0.000	0.000	2.691

<r²> (average value of r²) Å²

<r²>	81.571
(<r²>)^1/2	9.032

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-216.827444
Energy at 298.15K
HF Energy	-216.827444
Nuclear repulsion energy	112.152339

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 PBEPBE/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	3191	3147	18.33	65.70	0.57	0.73
2	A	3117	3074	7.93	111.82	0.24	0.39
3	A	3096	3053	10.36	62.59	0.11	0.20
4	A	3037	2995	31.49	75.21	0.71	0.83
5	A	2976	2934	39.26	133.97	0.12	0.21
6	A	1682	1659	0.51	17.10	0.15	0.26
7	A	1496	1475	2.22	13.75	0.62	0.77
8	A	1454	1434	11.32	14.92	0.51	0.67
9	A	1359	1341	11.78	8.56	0.75	0.86
10	A	1309	1291	0.16	14.82	0.49	0.66
11	A	1218	1201	4.14	18.06	0.72	0.84
12	A	1158	1142	0.38	5.11	0.71	0.83
13	A	1020	1005	14.71	0.76	0.75	0.86
14	A	978	965	19.10	0.99	0.72	0.84
15	A	969	956	39.33	5.55	0.52	0.69
16	A	951	938	72.43	0.55	0.21	0.35
17	A	912	899	18.41	6.90	0.27	0.42
18	A	640	632	7.89	7.83	0.69	0.82
19	A	427	421	2.45	5.10	0.49	0.66
20	A	306	302	8.03	5.48	0.75	0.86
21	A	107	106	1.16	6.93	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15701.1 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15484.4 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 PBEPBE/6-31G

A	B	C
0.91086	0.13700	0.13219

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.467	0.302
C2	0.651	-0.368	0.257
C3	1.831	0.069	-0.220
F4	-1.690	-0.249	-0.331
H5	2.728	-0.556	-0.203
H6	1.945	1.073	-0.643
H7	0.553	-1.379	0.670
H8	-0.909	0.668	1.342
H9	-0.456	1.427	-0.227

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.5085	1.4568	3.5090	2.7729	2.2023	1.1061	1.1039
C2	1.4959		1.3458	2.4163	2.1363	2.1359	1.0968	2.1635	2.1629
C3	2.5085	1.3458		3.5372	1.0935	1.0960	2.1260	3.2101	2.6599
F4	1.4568	2.4163	3.5372		4.4309	3.8810	2.7043	2.0611	2.0833
H5	3.5090	2.1363	1.0935	4.4309		1.8605	2.4838	4.1367	3.7513
H6	2.7729	2.1359	1.0960	3.8810	1.8605		3.1104	3.4999	2.4627
H7	2.2023	1.0968	2.1260	2.7043	2.4838	3.1104		2.6034	3.1137
H8	1.1061	2.1635	3.2101	2.0611	4.1367	3.4999	2.6034		1.8005
H9	1.1039	2.1629	2.6599	2.0833	3.7513	2.4627	3.1137	1.8005

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	123.869	C1	C2	H7	115.441
C2	C1	F4	109.831	C2	C1	H8	111.626
C2	C1	H9	111.714	C2	C3	H5	121.936
C2	C3	H6	121.693	C3	C2	H7	120.670
F4	C1	H8	106.256	F4	C1	H9	108.093
H5	C3	H6	116.371

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.062
2	C	-0.081
3	C	-0.311
4	F	-0.318
5	H	0.152
6	H	0.145
7	H	0.157
8	H	0.162
9	H	0.155

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

	x	y	z	Total
	1.737	0.863	0.925	2.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.707	-1.293	-1.837
y	-1.293	-22.176	-0.953
z	-1.837	-0.953	-24.344

Traceless
	x	y	z
x	-2.447	-1.293	-1.837
y	-1.293	2.849	-0.953
z	-1.837	-0.953	-0.402

Polar
3z²-r²	-0.804
x²-y²	-3.531
xy	-1.293
xz	-1.837
yz	-0.953

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

	x	y	z
x	6.519	0.161	-0.894
y	0.161	4.361	-0.600
z	-0.894	-0.600	3.212

<r²> (average value of r²) Å²

<r²>	91.580
(<r²>)^1/2	9.570

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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