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 HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-214.055423
Energy at 298.15K
HF Energy	-214.055423
Nuclear repulsion energy	114.905922

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 HSEh1PBE/STO-3G

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'	3597	3177	0.61	30.90	0.70	0.82
2	A'	3491	3083	1.62	54.47	0.27	0.43
3	A'	3438	3036	19.80	25.24	0.15	0.26
4	A'	3251	2871	10.57	62.77	0.12	0.21
5	A'	1889	1668	1.22	6.15	0.07	0.13
6	A'	1665	1471	1.25	18.81	0.71	0.83
7	A'	1557	1375	1.64	11.18	0.58	0.73
8	A'	1516	1339	19.34	8.38	0.58	0.74
9	A'	1404	1240	1.26	16.56	0.57	0.72
10	A'	1252	1106	10.91	2.29	0.75	0.86
11	A'	1090	963	6.49	4.79	0.73	0.85
12	A'	963	850	1.54	4.47	0.23	0.38
13	A'	613	542	0.65	1.53	0.74	0.85
14	A'	233	206	0.57	0.82	0.53	0.69
15	A"	3337	2947	9.20	48.85	0.75	0.86
16	A"	1329	1174	1.04	8.76	0.75	0.86
17	A"	1120	989	8.92	0.18	0.75	0.86
18	A"	1096	968	0.39	0.51	0.75	0.86
19	A"	1017	898	21.28	0.12	0.75	0.86
20	A"	586	517	5.69	6.05	0.75	0.86
21	A"	139	123	0.82	2.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17291.7 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 15270.3 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 HSEh1PBE/STO-3G

A	B	C
0.56308	0.19457	0.14872

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.977	0.000
C2	-0.956	0.230	0.000
C3	-0.534	1.490	0.000
F4	1.344	-0.586	0.000
H5	-1.225	2.337	0.000
H6	0.536	1.721	0.000
H7	-2.025	-0.019	0.000
H8	-0.221	-1.609	0.895
H9	-0.221	-1.609	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5395	2.5237	1.3998	3.5330	2.7500	2.2397	1.1181	1.1181
C2	1.5395		1.3285	2.4409	2.1243	2.1088	1.0974	2.1735	2.1735
C3	2.5237	1.3285		2.7999	1.0932	1.0946	2.1210	3.2410	3.2410
F4	1.3998	2.4409	2.7999		3.8921	2.4446	3.4164	2.0732	2.0732
H5	3.5330	2.1243	1.0932	3.8921		1.8654	2.4885	4.1694	4.1694
H6	2.7500	2.1088	1.0946	2.4446	1.8654		3.0956	3.5303	3.5303
H7	2.2397	1.0974	2.1210	3.4164	2.4885	3.0956		2.5656	2.5656
H8	1.1181	2.1735	3.2410	2.0732	4.1694	3.5303	2.5656		1.7897
H9	1.1181	2.1735	3.2410	2.0732	4.1694	3.5303	2.5656	1.7897

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	123.104	C1	C2	H7	115.260
C2	C1	F4	112.198	C2	C1	H8	108.707
C2	C1	H9	108.707	C2	C3	H5	122.311
C2	C3	H6	120.682	C3	C2	H7	121.636
F4	C1	H8	110.352	F4	C1	H9	110.352
H5	C3	H6	117.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	-0.090
3	C	-0.173
4	F	-0.103
5	H	0.083
6	H	0.086
7	H	0.082
8	H	0.079
9	H	0.079

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

	x	y	z	Total
	-0.870	-0.384	0.000	0.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.125	0.679	0.000
y	0.679	-20.437	0.000
z	0.000	0.000	-22.521

Traceless
	x	y	z
x	-0.646	0.679	0.000
y	0.679	1.886	0.000
z	0.000	0.000	-1.240

Polar
3z²-r²	-2.480
x²-y²	-1.689
xy	0.679
xz	0.000
yz	0.000

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

	x	y	z
x	2.680	0.202	0.000
y	0.202	3.840	0.000
z	0.000	0.000	1.216

<r²> (average value of r²) Å²

<r²>	80.653
(<r²>)^1/2	8.981

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-214.054830
Energy at 298.15K
HF Energy	-214.054830
Nuclear repulsion energy	112.516020

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 HSEh1PBE/STO-3G

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	3590	3170	0.07	33.23	0.71	0.83
2	A	3492	3084	2.24	49.14	0.27	0.43
3	A	3435	3034	17.34	28.90	0.14	0.24
4	A	3367	2973	8.49	32.94	0.75	0.86
5	A	3262	2881	11.94	47.40	0.15	0.26
6	A	1881	1661	0.25	7.79	0.09	0.16
7	A	1660	1466	0.43	12.72	0.75	0.86
8	A	1586	1400	6.58	11.71	0.48	0.65
9	A	1497	1322	18.69	6.26	0.72	0.84
10	A	1410	1246	2.68	14.78	0.58	0.73
11	A	1344	1187	3.90	14.79	0.74	0.85
12	A	1231	1087	1.00	2.63	0.55	0.71
13	A	1215	1073	16.85	4.03	0.58	0.73
14	A	1120	989	9.00	0.40	0.74	0.85
15	A	1032	911	4.23	0.57	0.41	0.59
16	A	1022	902	16.68	0.42	0.28	0.44
17	A	981	866	4.47	2.40	0.24	0.38
18	A	690	609	4.97	4.12	0.61	0.76
19	A	428	378	0.43	2.25	0.52	0.68
20	A	337	298	2.21	3.03	0.75	0.86
21	A	92	81	0.22	3.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17335.3 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 15308.8 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 HSEh1PBE/STO-3G

A	B	C
0.88840	0.13733	0.13415

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.633	0.412	0.343
C2	0.679	-0.386	0.263
C3	1.812	0.104	-0.234
F4	-1.667	-0.217	-0.371
H5	2.732	-0.487	-0.273
H6	1.876	1.126	-0.620
H7	0.633	-1.415	0.642
H8	-0.930	0.516	1.416
H9	-0.456	1.439	-0.053

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5378	2.5307	1.4061	3.5371	2.7807	2.2428	1.1178	1.1145
C2	1.5378		1.3305	2.4363	2.1244	2.1213	1.0976	2.1756	2.1723
C3	2.5307	1.3305		3.4966	1.0943	1.0949	2.1129	3.2267	2.6379
F4	1.4061	2.4363	3.4966		4.4090	3.7978	2.7845	2.0673	2.0763
H5	3.5371	2.1244	1.0943	4.4090		1.8589	2.4711	4.1559	3.7312
H6	2.7807	2.1213	1.0949	3.7978	1.8589		3.0980	3.5204	2.4203
H7	2.2428	1.0976	2.1129	2.7845	2.4711	3.0980		2.6020	3.1327
H8	1.1178	2.1756	3.2267	2.0673	4.1559	3.5204	2.6020		1.7984
H9	1.1145	2.1723	2.6379	2.0763	3.7312	2.4203	3.1327	1.7984

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	123.688	C1	C2	H7	115.644
C2	C1	F4	111.625	C2	C1	H8	109.002
C2	C1	H9	108.928	C2	C3	H5	122.055
C2	C3	H6	121.706	C3	C2	H7	120.667
F4	C1	H8	109.458	F4	C1	H9	110.381
H5	C3	H6	116.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.089
3	C	-0.167
4	F	-0.103
5	H	0.085
6	H	0.081
7	H	0.083
8	H	0.077
9	H	0.076

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

	x	y	z	Total
	0.683	0.394	0.500	0.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.667	-0.548	-1.059
y	-0.548	-20.851	-0.576
z	-1.059	-0.576	-22.254

Traceless
	x	y	z
x	-1.115	-0.548	-1.059
y	-0.548	1.609	-0.576
z	-1.059	-0.576	-0.495

Polar
3z²-r²	-0.989
x²-y²	-1.816
xy	-0.548
xz	-1.059
yz	-0.576

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

	x	y	z
x	3.795	0.250	-0.592
y	0.250	2.378	-0.384
z	-0.592	-0.384	1.650

<r²> (average value of r²) Å²

<r²>	89.854
(<r²>)^1/2	9.479

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

using model chemistry: HSEh1PBE/STO-3G

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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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