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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	-216.576181
Energy at 298.15K
HF Energy	-215.933475
Nuclear repulsion energy	115.909896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3291	5.43
2	A'	3200	3200	6.42
3	A'	3184	3184	8.68
4	A'	3064	3064	42.47
5	A'	1739	1739	1.97
6	A'	1508	1508	1.48
7	A'	1459	1459	13.56
8	A'	1433	1433	11.76
9	A'	1313	1313	0.34
10	A'	1160	1160	53.31
11	A'	1022	1022	26.85
12	A'	930	930	2.55
13	A'	611	611	6.01
14	A'	277	277	2.66
15	A"	3109	3109	39.29
16	A"	1278	1278	0.27
17	A"	1053	1053	14.31
18	A"	1016	1016	11.29
19	A"	948	948	30.02
20	A"	560	560	7.74
21	A"	175	175	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-0.205	0.000
C2	0.000	0.960	0.000
C3	1.338	0.834	0.000
F4	-0.271	-1.411	0.000
H5	1.988	1.715	0.000
H6	1.810	-0.152	0.000
H7	-0.472	1.952	0.000
H8	-1.602	-0.174	0.894
H9	-1.602	-0.174	-0.894

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5049	2.5148	1.3849	3.5115	2.7623	2.2103	1.1061	1.1061
C2	1.5049		1.3438	2.3870	2.1264	2.1246	1.0984	2.1569	2.1569
C3	2.5148	1.3438		2.7627	1.0945	1.0940	2.1270	3.2342	3.2342
F4	1.3849	2.3870	2.7627		3.8572	2.4322	3.3695	2.0255	2.0255
H5	3.5115	2.1264	1.0945	3.8572		1.8760	2.4711	4.1540	4.1540
H6	2.7623	2.1246	1.0940	2.4322	1.8760		3.1041	3.5273	3.5273
H7	2.2103	1.0984	2.1270	3.3695	2.4711	3.1041		2.5686	2.5686
H8	1.1061	2.1569	3.2342	2.0255	4.1540	3.5273	2.5686		1.7887
H9	1.1061	2.1569	3.2342	2.0255	4.1540	3.5273	2.5686	1.7887

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

using model chemistry: CCSD=FULL/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	123.867	C1	C2	H7	115.331
C2	C1	F4	111.319	C2	C1	H8	110.470
C2	C1	H9	110.470	C2	C3	H5	121.064
C2	C3	H6	120.931	C3	C2	H7	120.802
F4	C1	H8	108.282	F4	C1	H9	108.282
H5	C3	H6	118.006

	hartrees
Energy at 0K	-216.574633
Energy at 298.15K
HF Energy	-215.932285
Nuclear repulsion energy	113.490050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3272	11.72
2	A	3200	3200	5.89
3	A	3174	3174	9.03
4	A	3129	3129	32.50
5	A	3072	3072	39.68
6	A	1737	1737	0.38
7	A	1511	1511	0.96
8	A	1473	1473	23.38
9	A	1407	1407	18.25
10	A	1310	1310	0.12
11	A	1280	1280	3.19
12	A	1190	1190	3.61
13	A	1098	1098	105.67
14	A	1021	1021	28.91
15	A	994	994	4.06
16	A	954	954	29.80
17	A	933	933	1.93
18	A	649	649	6.49
19	A	436	436	2.10
20	A	328	328	6.00
21	A	111	111	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	0.435	0.307
C2	0.643	-0.385	0.238
C3	1.819	0.092	-0.207
F4	-1.655	-0.227	-0.335
H5	2.723	-0.525	-0.213
H6	1.915	1.120	-0.577
H7	0.562	-1.419	0.597
H8	-0.921	0.595	1.357
H9	-0.471	1.419	-0.174

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5037	2.5113	1.3907	3.5122	2.7661	2.2156	1.1054	1.1042
C2	1.5037		1.3449	2.3742	2.1327	2.1328	1.0978	2.1590	2.1600
C3	2.5113	1.3449		3.4913	1.0949	1.0969	2.1246	3.1953	2.6466
F4	1.3907	2.3742	3.4913		4.3902	3.8238	2.6843	2.0196	2.0342
H5	3.5122	2.1327	1.0949	4.3902		1.8695	2.4754	4.1233	3.7393
H6	2.7661	2.1328	1.0969	3.8238	1.8695		3.1084	3.4731	2.4380
H7	2.2156	1.0978	2.1246	2.6843	2.4754	3.1084		2.6142	3.1171
H8	1.1054	2.1590	3.1953	2.0196	4.1233	3.4731	2.6142		1.7961
H9	1.1042	2.1600	2.6466	2.0342	3.7393	2.4380	3.1171	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.565	C1	C2	H7	115.900
C2	C1	F4	110.165	C2	C1	H8	110.753
C2	C1	H9	110.910	C2	C3	H5	121.541
C2	C3	H6	121.396	C3	C2	H7	120.525
F4	C1	H8	107.465	F4	C1	H9	108.703
H5	C3	H6	117.063

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

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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