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

	hartrees
Energy at 0K	-216.668161
Energy at 298.15K
HF Energy	-216.001276
Nuclear repulsion energy	116.380744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3137	5.77
2	A'	3201	3055	5.68
3	A'	3186	3040	10.17
4	A'	3076	2936	36.99
5	A'	1735	1656	2.47
6	A'	1540	1470	2.44
7	A'	1479	1412	7.25
8	A'	1460	1394	15.62
9	A'	1334	1273	0.32
10	A'	1159	1106	51.56
11	A'	1029	983	37.21
12	A'	922	880	2.81
13	A'	617	589	7.34
14	A'	273	260	2.70
15	A"	3119	2977	28.32
16	A"	1291	1232	0.04
17	A"	1067	1019	16.87
18	A"	1008	962	17.17
19	A"	886	846	37.98
20	A"	548	523	8.39
21	A"	151	144	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-0.209	0.000
C2	0.000	0.954	0.000
C3	1.327	0.851	0.000
F4	-0.268	-1.417	0.000
H5	1.952	1.733	0.000
H6	1.817	-0.113	0.000
H7	-0.482	1.928	0.000
H8	-1.583	-0.187	0.888
H9	-1.583	-0.187	-0.888

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4989	2.5071	1.3859	3.4884	2.7642	2.1863	1.0934	1.0934
C2	1.4989		1.3307	2.3868	2.1021	2.1074	1.0862	2.1443	2.1443
C3	2.5071	1.3307		2.7724	1.0817	1.0815	2.1049	3.2145	3.2145
F4	1.3859	2.3868	2.7724		3.8541	2.4589	3.3521	2.0083	2.0083
H5	3.4884	2.1021	1.0817	3.8541		1.8513	2.4420	4.1203	4.1203
H6	2.7642	2.1074	1.0815	2.4589	1.8513		3.0741	3.5150	3.5150
H7	2.1863	1.0862	2.1049	3.3521	2.4420	3.0741		2.5445	2.5445
H8	1.0934	2.1443	3.2145	2.0083	4.1203	3.5150	2.5445		1.7757
H9	1.0934	2.1443	3.2145	2.0083	4.1203	3.5150	2.5445	1.7757

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

using model chemistry: CCSD/TZVP

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	124.647	C1	C2	H7	114.559
C2	C1	F4	111.601	C2	C1	H8	110.647
C2	C1	H9	110.647	C2	C3	H5	120.880
C2	C3	H6	121.423	C3	C2	H7	120.794
F4	C1	H8	107.612	F4	C1	H9	107.612
H5	C3	H6	117.697

	hartrees
Energy at 0K	-216.668286
Energy at 298.15K
HF Energy	-216.001142
Nuclear repulsion energy	114.203643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3121	12.81
2	A	3204	3058	6.44
3	A	3179	3034	9.58
4	A	3140	2997	24.73
5	A	3086	2945	34.75
6	A	1732	1653	0.30
7	A	1540	1470	1.16
8	A	1497	1428	22.65
9	A	1438	1372	16.86
10	A	1335	1274	0.06
11	A	1303	1244	2.82
12	A	1206	1151	3.54
13	A	1079	1030	122.05
14	A	1012	966	41.11
15	A	999	954	3.94
16	A	944	901	5.22
17	A	908	867	29.09
18	A	652	623	6.18
19	A	437	417	1.74
20	A	342	326	7.03
21	A	116	111	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.421	0.335
C2	0.647	-0.387	0.252
C3	1.794	0.100	-0.221
F4	-1.636	-0.217	-0.359
H5	2.695	-0.497	-0.248
H6	1.865	1.115	-0.596
H7	0.584	-1.407	0.615
H8	-0.942	0.531	1.370
H9	-0.469	1.409	-0.106

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4958	2.4869	1.3938	3.4786	2.7332	2.2007	1.0926	1.0917
C2	1.4958		1.3321	2.3696	2.1108	2.1110	1.0850	2.1488	2.1448
C3	2.4869	1.3321		3.4472	1.0820	1.0842	2.1057	3.1935	2.6165
F4	1.3938	2.3696	3.4472		4.3418	3.7537	2.7006	2.0071	2.0181
H5	3.4786	2.1108	1.0820	4.3418		1.8465	2.4555	4.1112	3.6970
H6	2.7332	2.1110	1.0842	3.7537	1.8465		3.0771	3.4764	2.4030
H7	2.2007	1.0850	2.1057	2.7006	2.4555	3.0771		2.5792	3.0923
H8	1.0926	2.1488	3.1935	2.0071	4.1112	3.4764	2.5792		1.7818
H9	1.0917	2.1448	2.6165	2.0181	3.6970	2.4030	3.0923	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.041	C1	C2	H7	116.104
C2	C1	F4	110.129	C2	C1	H8	111.279
C2	C1	H9	111.011	C2	C3	H5	121.602
C2	C3	H6	121.442	C3	C2	H7	120.850
F4	C1	H8	107.022	F4	C1	H9	107.950
H5	C3	H6	116.956

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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