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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	-215.158447
Energy at 298.15K
HF Energy	-214.736472
Nuclear repulsion energy	115.395095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3132	6.43
2	A'	3156	3059	6.65
3	A'	3138	3042	6.23
4	A'	3023	2930	34.33
5	A'	1699	1647	1.39
6	A'	1591	1542	0.58
7	A'	1499	1453	5.80
8	A'	1440	1396	9.19
9	A'	1351	1309	0.26
10	A'	1135	1100	12.63
11	A'	1031	999	28.87
12	A'	889	862	4.22
13	A'	607	589	2.64
14	A'	304	295	5.26
15	A"	3052	2958	40.79
16	A"	1274	1235	0.04
17	A"	1089	1055	6.63
18	A"	1023	991	24.95
19	A"	969	940	36.28
20	A"	579	561	11.02
21	A"	185	179	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.973	-0.180	0.000
C2	0.000	0.988	0.000
C3	1.326	0.795	0.000
F4	-0.246	-1.413	0.000
H5	2.035	1.621	0.000
H6	1.732	-0.214	0.000
H7	-0.448	1.983	0.000
H8	-1.616	-0.148	0.892
H9	-1.616	-0.148	-0.892

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5197	2.4970	1.4315	3.5051	2.7053	2.2248	1.1003	1.1003
C2	1.5197		1.3404	2.4131	2.1308	2.1087	1.0910	2.1670	2.1670
C3	2.4970	1.3404		2.7098	1.0881	1.0876	2.1356	3.2154	3.2154
F4	1.4315	2.4131	2.7098		3.7947	2.3126	3.4013	2.0673	2.0673
H5	3.5051	2.1308	1.0881	3.7947		1.8596	2.5095	4.1530	4.1530
H6	2.7053	2.1087	1.0876	2.3126	1.8596		3.0955	3.4654	3.4654
H7	2.2248	1.0910	2.1356	3.4013	2.5095	3.0955		2.5877	2.5877
H8	1.1003	2.1670	3.2154	2.0673	4.1530	3.4654	2.5877		1.7848
H9	1.1003	2.1670	3.2154	2.0673	4.1530	3.4654	2.5877	1.7848

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

using model chemistry: QCISD/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.508	C1	C2	H7	115.932
C2	C1	F4	109.672	C2	C1	H8	110.587
C2	C1	H9	110.587	C2	C3	H5	122.332
C2	C3	H6	120.210	C3	C2	H7	122.560
F4	C1	H8	108.775	F4	C1	H9	108.775
H5	C3	H6	117.458

	hartrees
Energy at 0K	-215.154579
Energy at 298.15K
HF Energy	-214.733051
Nuclear repulsion energy	112.273882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3102	15.23
2	A	3153	3056	3.09
3	A	3117	3021	8.22
4	A	3065	2970	34.82
5	A	3027	2934	30.48
6	A	1694	1642	0.53
7	A	1589	1540	0.22
8	A	1516	1469	9.67
9	A	1435	1391	17.09
10	A	1347	1306	0.04
11	A	1280	1240	1.27
12	A	1186	1150	1.06
13	A	1064	1032	45.82
14	A	1040	1008	13.38
15	A	1018	987	13.20
16	A	961	931	42.79
17	A	921	893	7.98
18	A	616	597	9.17
19	A	453	439	2.02
20	A	300	291	6.05
21	A	91	88	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	0.497	0.217
C2	0.644	-0.384	0.184
C3	1.865	0.057	-0.158
F4	-1.723	-0.257	-0.241
H5	2.741	-0.588	-0.128
H6	2.036	1.083	-0.490
H7	0.483	-1.411	0.511
H8	-0.799	0.832	1.244
H9	-0.457	1.379	-0.424

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5178	2.5237	1.4347	3.5222	2.7834	2.2096	1.0998	1.0991
C2	1.5178		1.3421	2.4085	2.1300	2.1312	1.0905	2.1643	2.1656
C3	2.5237	1.3421		3.6028	1.0890	1.0918	2.1244	3.1084	2.6849
F4	1.4347	2.4085	3.6028		4.4783	3.9984	2.6013	2.0602	2.0776
H5	3.5222	2.1300	1.0890	4.4783		1.8503	2.4868	4.0536	3.7666
H6	2.7834	2.1312	1.0918	3.9984	1.8503		3.1040	3.3325	2.5107
H7	2.2096	1.0905	2.1244	2.6013	2.4868	3.1040		2.6854	3.0897
H8	1.0998	2.1643	3.1084	2.0602	4.0536	3.3325	2.6854		1.7882
H9	1.0991	2.1656	2.6849	2.0776	3.7666	2.5107	3.0897	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.758	C1	C2	H7	114.822
C2	C1	F4	109.292	C2	C1	H8	110.533
C2	C1	H9	110.669	C2	C3	H5	122.018
C2	C3	H6	121.897	C3	C2	H7	121.350
F4	C1	H8	108.028	F4	C1	H9	109.445
H5	C3	H6	116.084

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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