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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	-216.774273
Energy at 298.15K
HF Energy	-216.003241
Nuclear repulsion energy	116.834658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3064	4.32
2	A'	3198	2986	5.71
3	A'	3182	2971	6.65
4	A'	3068	2864	33.65
5	A'	1748	1632	3.00
6	A'	1531	1430	2.40
7	A'	1475	1377	9.06
8	A'	1454	1357	10.69
9	A'	1332	1243	0.34
10	A'	1178	1100	60.57
11	A'	1036	967	25.63
12	A'	931	869	1.57
13	A'	619	578	6.80
14	A'	272	254	2.36
15	A"	3110	2904	25.23
16	A"	1301	1215	0.14
17	A"	1071	1000	13.81
18	A"	1032	964	10.68
19	A"	974	910	40.61
20	A"	571	533	9.15
21	A"	175	163	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.210	0.000
C2	0.000	0.951	0.000
C3	1.324	0.844	0.000
F4	-0.267	-1.408	0.000
H5	1.951	1.723	0.000
H6	1.806	-0.122	0.000
H7	-0.475	1.926	0.000
H8	-1.583	-0.184	0.884
H9	-1.583	-0.184	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4956	2.4996	1.3758	3.4801	2.7498	2.1862	1.0917	1.0917
C2	1.4956		1.3279	2.3742	2.0981	2.1003	1.0838	2.1389	2.1389
C3	2.4996	1.3279		2.7572	1.0800	1.0798	2.0981	3.2072	3.2072
F4	1.3758	2.3742	2.7572		3.8372	2.4390	3.3401	2.0032	2.0032
H5	3.4801	2.0981	1.0800	3.8372		1.8511	2.4337	4.1117	4.1117
H6	2.7498	2.1003	1.0798	2.4390	1.8511		3.0644	3.5024	3.5024
H7	2.1862	1.0838	2.0981	3.3401	2.4337	3.0644		2.5414	2.5414
H8	1.0917	2.1389	3.2072	2.0032	4.1117	3.5024	2.5414		1.7679
H9	1.0917	2.1389	3.2072	2.0032	4.1117	3.5024	2.5414	1.7679

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

using model chemistry: CCD/cc-pVTZ

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	124.467	C1	C2	H7	114.956
C2	C1	F4	111.485	C2	C1	H8	110.547
C2	C1	H9	110.547	C2	C3	H5	120.894
C2	C3	H6	121.123	C3	C2	H7	120.577
F4	C1	H8	108.002	F4	C1	H9	108.002
H5	C3	H6	117.983

	hartrees
Energy at 0K	-216.773651
Energy at 298.15K
HF Energy	-216.002837
Nuclear repulsion energy	114.547954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3047	9.94
2	A	3199	2987	4.67
3	A	3172	2962	7.27
4	A	3131	2924	22.12
5	A	3078	2874	31.62
6	A	1745	1630	0.37
7	A	1535	1434	2.00
8	A	1490	1391	21.92
9	A	1426	1332	11.85
10	A	1331	1243	0.09
11	A	1302	1216	3.62
12	A	1203	1124	3.72
13	A	1115	1041	115.69
14	A	1041	972	24.40
15	A	1006	940	2.95
16	A	982	917	42.65
17	A	943	880	2.00
18	A	666	622	6.80
19	A	440	411	2.05
20	A	339	317	6.45
21	A	115	107	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.425	0.318
C2	0.644	-0.385	0.242
C3	1.796	0.097	-0.213
F4	-1.637	-0.221	-0.344
H5	2.694	-0.503	-0.227
H6	1.874	1.112	-0.581
H7	0.576	-1.405	0.600
H8	-0.927	0.559	1.354
H9	-0.468	1.404	-0.139

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4944	2.4855	1.3823	3.4751	2.7294	2.1984	1.0909	1.0897
C2	1.4944		1.3290	2.3607	2.1067	2.1047	1.0831	2.1431	2.1401
C3	2.4855	1.3290		3.4503	1.0804	1.0824	2.0986	3.1750	2.6151
F4	1.3823	2.3607	3.4503		4.3421	3.7629	2.6813	1.9984	2.0120
H5	3.4751	2.1067	1.0804	4.3421		1.8457	2.4462	4.0913	3.6938
H6	2.7294	2.1047	1.0824	3.7629	1.8457		3.0679	3.4485	2.4010
H7	2.1984	1.0831	2.0986	2.6813	2.4462	3.0679		2.5849	3.0859
H8	1.0909	2.1431	3.1750	1.9984	4.0913	3.4485	2.5849		1.7756
H9	1.0897	2.1401	2.6151	2.0120	3.6938	2.4010	3.0859	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.261	C1	C2	H7	116.146
C2	C1	F4	110.235	C2	C1	H8	111.026
C2	C1	H9	110.850	C2	C3	H5	121.594
C2	C3	H6	121.238	C3	C2	H7	120.584
F4	C1	H8	107.219	F4	C1	H9	108.374
H5	C3	H6	117.167

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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