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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	-216.896993
Energy at 298.15K
HF Energy	-215.998767
Nuclear repulsion energy	116.569699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3258	3258
2	A'	3171	3171
3	A'	3158	3158
4	A'	3043	3043
5	A'	1700	1700
6	A'	1515	1515
7	A'	1452	1452
8	A'	1428	1428
9	A'	1309	1309
10	A'	1146	1146
11	A'	1013	1013
12	A'	919	919
13	A'	609	609
14	A'	267	267
15	A"	3085	3085
16	A"	1283	1283
17	A"	1053	1053
18	A"	1011	1011
19	A"	946	946
20	A"	559	559
21	A"	177	177

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.205	0.000
C2	0.000	0.953	0.000
C3	1.329	0.841	0.000
F4	-0.270	-1.410	0.000
H5	1.961	1.719	0.000
H6	1.809	-0.129	0.000
H7	-0.474	1.930	0.000
H8	-1.585	-0.182	0.887
H9	-1.585	-0.182	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4945	2.5035	1.3818	3.4853	2.7551	2.1859	1.0936	1.0936
C2	1.4945		1.3340	2.3782	2.1052	2.1074	1.0861	2.1420	2.1420
C3	2.5035	1.3340		2.7612	1.0817	1.0818	2.1068	3.2137	3.2137
F4	1.3818	2.3782	2.7612		3.8429	2.4416	3.3462	2.0058	2.0058
H5	3.4853	2.1052	1.0817	3.8429		1.8543	2.4441	4.1203	4.1203
H6	2.7551	2.1074	1.0818	2.4416	1.8543		3.0741	3.5082	3.5082
H7	2.1859	1.0861	2.1068	3.3462	2.4441	3.0741		2.5461	2.5461
H8	1.0936	2.1420	3.2137	2.0058	4.1203	3.5082	2.5461		1.7734
H9	1.0936	2.1420	3.2137	2.0058	4.1203	3.5082	2.5461	1.7734

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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	124.432	C1	C2	H7	114.868
C2	C1	F4	111.487	C2	C1	H8	110.756
C2	C1	H9	110.756	C2	C3	H5	120.904
C2	C3	H6	121.114	C3	C2	H7	120.700
F4	C1	H8	107.681	F4	C1	H9	107.681
H5	C3	H6	117.982

	hartrees
Energy at 0K	-216.896797
Energy at 298.15K
HF Energy	-215.998604
Nuclear repulsion energy	114.314793

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.420	0.337
C2	0.643	-0.386	0.254
C3	1.792	0.101	-0.222
F4	-1.630	-0.217	-0.362
H5	2.694	-0.496	-0.247
H6	1.859	1.116	-0.596
H7	0.584	-1.407	0.618
H8	-0.950	0.522	1.370
H9	-0.472	1.411	-0.098

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4919	2.4863	1.3915	3.4777	2.7296	2.1993	1.0924	1.0914
C2	1.4919		1.3352	2.3617	2.1140	2.1111	1.0852	2.1472	2.1439
C3	2.4863	1.3352		3.4398	1.0819	1.0840	2.1067	3.1987	2.6185
F4	1.3915	2.3617	3.4398		4.3351	3.7429	2.6976	2.0025	2.0154
H5	3.4777	2.1140	1.0819	4.3351		1.8483	2.4563	4.1150	3.6988
H6	2.7296	2.1111	1.0840	3.7429	1.8483		3.0764	3.4799	2.4018
H7	2.1993	1.0852	2.1067	2.6976	2.4563	3.0764		2.5766	3.0926
H8	1.0924	2.1472	3.1987	2.0025	4.1150	3.4799	2.5766		1.7814
H9	1.0914	2.1439	2.6185	2.0154	3.6988	2.4018	3.0926	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.060	C1	C2	H7	116.276
C2	C1	F4	109.934	C2	C1	H8	111.443
C2	C1	H9	111.233	C2	C3	H5	121.646
C2	C3	H6	121.188	C3	C2	H7	120.659
F4	C1	H8	106.835	F4	C1	H9	107.916
H5	C3	H6	117.165

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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