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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	-216.636607
Energy at 298.15K
HF Energy	-215.946366
Nuclear repulsion energy	114.990473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3251	3179
2	A'	3159	3089
3	A'	3145	3075
4	A'	3032	2965
5	A'	1684	1647
6	A'	1480	1447
7	A'	1437	1405
8	A'	1396	1365
9	A'	1293	1265
10	A'	1110	1085
11	A'	987	966
12	A'	906	886
13	A'	591	578
14	A'	262	256
15	A"	3080	3012
16	A"	1242	1215
17	A"	1026	1003
18	A"	982	960
19	A"	925	905
20	A"	543	531
21	A"	166	162

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-0.197	0.000
C2	0.000	0.965	0.000
C3	1.348	0.844	0.000
F4	-0.272	-1.428	0.000
H5	1.989	1.732	0.000
H6	1.828	-0.140	0.000
H7	-0.475	1.957	0.000
H8	-1.605	-0.183	0.900
H9	-1.605	-0.183	-0.900

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5083	2.5331	1.4110	3.5255	2.7901	2.2085	1.1064	1.1064
C2	1.5083		1.3531	2.4089	2.1321	2.1361	1.1001	2.1690	2.1690
C3	2.5331	1.3531		2.7909	1.0954	1.0953	2.1358	3.2534	3.2534
F4	1.4110	2.4089	2.7909		3.8863	2.4640	3.3917	2.0340	2.0340
H5	3.5255	2.1321	1.0954	3.8863		1.8790	2.4750	4.1712	4.1712
H6	2.7901	2.1361	1.0953	2.4640	1.8790		3.1151	3.5496	3.5496
H7	2.2085	1.1001	2.1358	3.3917	2.4750	3.1151		2.5820	2.5820
H8	1.1064	2.1690	3.2534	2.0340	4.1712	3.5496	2.5820		1.7994
H9	1.1064	2.1690	3.2534	2.0340	4.1712	3.5496	2.5820	1.7994

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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	124.478	C1	C2	H7	114.804
C2	C1	F4	111.165	C2	C1	H8	111.168
C2	C1	H9	111.168	C2	C3	H5	120.741
C2	C3	H6	121.138	C3	C2	H7	120.718
F4	C1	H8	107.178	F4	C1	H9	107.178
H5	C3	H6	118.120

	hartrees
Energy at 0K	-216.636708
Energy at 298.15K
HF Energy	-215.946274
Nuclear repulsion energy	112.738979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3233	3161
2	A	3168	3098
3	A	3134	3064
4	A	3105	3036
5	A	3045	2977
6	A	1680	1643
7	A	1486	1453
8	A	1447	1415
9	A	1365	1335
10	A	1296	1267
11	A	1244	1216
12	A	1171	1145
13	A	1014	992
14	A	987	965
15	A	970	948
16	A	936	915
17	A	915	895
18	A	640	625
19	A	422	413
20	A	331	323
21	A	111	108

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.427	0.349
C2	0.650	-0.391	0.261
C3	1.813	0.102	-0.229
F4	-1.651	-0.220	-0.372
H5	2.725	-0.504	-0.255
H6	1.878	1.128	-0.613
H7	0.593	-1.422	0.636
H8	-0.968	0.523	1.390
H9	-0.476	1.430	-0.095

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5058	2.5129	1.4209	3.5163	2.7590	2.2252	1.1054	1.1047
C2	1.5058		1.3545	2.3931	2.1415	2.1400	1.0988	2.1742	2.1699
C3	2.5129	1.3545		3.4817	1.0959	1.0979	2.1351	3.2453	2.6492
F4	1.4209	2.3931	3.4817		4.3874	3.7856	2.7380	2.0309	2.0444
H5	3.5163	2.1415	1.0959	4.3874		1.8741	2.4867	4.1716	3.7434
H6	2.7590	2.1400	1.0979	3.7856	1.8741		3.1171	3.5323	2.4287
H7	2.2252	1.0988	2.1351	2.7380	2.4867	3.1171		2.6056	3.1319
H8	1.1054	2.1742	3.2453	2.0309	4.1716	3.5323	2.6056		1.8083
H9	1.1047	2.1699	2.6492	2.0444	3.7434	2.4287	3.1319	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.850	C1	C2	H7	116.510
C2	C1	F4	109.672	C2	C1	H8	111.833
C2	C1	H9	111.527	C2	C3	H5	121.478
C2	C3	H6	121.169	C3	C2	H7	120.633
F4	C1	H8	106.344	F4	C1	H9	107.428
H5	C3	H6	117.352

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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