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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

	hartrees
Energy at 0K	-216.678056
Energy at 298.15K
HF Energy	-216.013449
Nuclear repulsion energy	117.447504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3365	3.74
2	A'	3281	3281	5.04
3	A'	3265	3265	6.52
4	A'	3156	3156	33.52
5	A'	1808	1808	4.14
6	A'	1574	1574	2.54
7	A'	1521	1521	10.19
8	A'	1496	1496	12.64
9	A'	1375	1375	0.34
10	A'	1208	1208	67.44
11	A'	1067	1067	31.43
12	A'	953	953	1.59
13	A'	637	637	7.83
14	A'	276	276	2.30
15	A"	3196	3196	23.55
16	A"	1339	1339	0.10
17	A"	1110	1110	16.37
18	A"	1072	1072	8.25
19	A"	1027	1027	47.78
20	A"	593	593	10.04
21	A"	182	182	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.213	0.000
C2	0.000	0.945	0.000
C3	1.314	0.850	0.000
F4	-0.265	-1.405	0.000
H5	1.930	1.728	0.000
H6	1.804	-0.105	0.000
H7	-0.478	1.910	0.000
H8	-1.571	-0.189	0.878
H9	-1.571	-0.189	-0.878

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4892	2.4886	1.3677	3.4622	2.7420	2.1721	1.0843	1.0843
C2	1.4892		1.3176	2.3648	2.0833	2.0871	1.0771	2.1277	2.1277
C3	2.4886	1.3176		2.7526	1.0732	1.0730	2.0825	3.1901	3.1901
F4	1.3677	2.3648	2.7526		3.8258	2.4431	3.3218	1.9891	1.9891
H5	3.4622	2.0833	1.0732	3.8258		1.8377	2.4156	4.0879	4.0879
H6	2.7420	2.0871	1.0730	2.4431	1.8377		3.0444	3.4885	3.4885
H7	2.1721	1.0771	2.0825	3.3218	2.4156	3.0444		2.5245	2.5245
H8	1.0843	2.1277	3.1901	1.9891	4.0879	3.4885	2.5245		1.7568
H9	1.0843	2.1277	3.1901	1.9891	4.0879	3.4885	2.5245	1.7568

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

using model chemistry: CISD/Def2TZVPP

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.799	C1	C2	H7	114.692
C2	C1	F4	111.664	C2	C1	H8	110.549
C2	C1	H9	110.549	C2	C3	H5	120.905
C2	C3	H6	121.295	C3	C2	H7	120.508
F4	C1	H8	107.870	F4	C1	H9	107.870
H5	C3	H6	117.800

	hartrees
Energy at 0K	-216.677704
Energy at 298.15K
HF Energy	-216.013284
Nuclear repulsion energy	115.202073

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.424	0.317
C2	0.643	-0.380	0.243
C3	1.785	0.096	-0.213
F4	-1.627	-0.222	-0.343
H5	2.677	-0.502	-0.226
H6	1.864	1.101	-0.584
H7	0.576	-1.392	0.604
H8	-0.927	0.554	1.344
H9	-0.473	1.397	-0.138

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4880	2.4725	1.3757	3.4555	2.7169	2.1864	1.0834	1.0821
C2	1.4880		1.3187	2.3489	2.0914	2.0908	1.0763	2.1326	2.1317
C3	2.4725	1.3187		3.4290	1.0736	1.0754	2.0832	3.1605	2.6070
F4	1.3757	2.3489	3.4290		4.3144	3.7413	2.6676	1.9850	1.9984
H5	3.4555	2.0914	1.0736	4.3144		1.8329	2.4277	4.0703	3.6788
H6	2.7169	2.0908	1.0754	3.7413	1.8329		3.0474	3.4365	2.3977
H7	2.1864	1.0763	2.0832	2.6676	2.4277	3.0474		2.5678	3.0699
H8	1.0834	2.1326	3.1605	1.9850	4.0703	3.4365	2.5678		1.7644
H9	1.0821	2.1317	2.6070	1.9984	3.6788	2.3977	3.0699	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.391	C1	C2	H7	116.068
C2	C1	F4	110.148	C2	C1	H8	111.081
C2	C1	H9	111.098	C2	C3	H5	121.573
C2	C3	H6	121.364	C3	C2	H7	120.533
F4	C1	H8	107.048	F4	C1	H9	108.204
H5	C3	H6	117.063

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

using model chemistry: CISD/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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