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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	-216.645475
Energy at 298.15K
HF Energy	-215.977531
Nuclear repulsion energy	116.302709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	6.85
2	A'	3185	3185	6.53
3	A'	3169	3169	10.06
4	A'	3062	3062	39.76
5	A'	1729	1729	2.14
6	A'	1536	1536	2.41
7	A'	1468	1468	11.94
8	A'	1450	1450	11.24
9	A'	1320	1320	0.32
10	A'	1164	1164	53.44
11	A'	1027	1027	28.31
12	A'	927	927	2.37
13	A'	615	615	6.75
14	A'	277	277	2.69
15	A"	3104	3104	35.41
16	A"	1294	1294	0.31
17	A"	1061	1061	16.89
18	A"	1018	1018	13.90
19	A"	936	936	36.10
20	A"	558	558	8.26
21	A"	169	169	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.208	0.000
C2	0.000	0.957	0.000
C3	1.332	0.840	0.000
F4	-0.269	-1.411	0.000
H5	1.970	1.718	0.000
H6	1.809	-0.135	0.000
H7	-0.474	1.939	0.000
H8	-1.589	-0.180	0.891
H9	-1.589	-0.180	-0.891

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5027	2.5098	1.3821	3.4975	2.7587	2.1986	1.0972	1.0972
C2	1.5027		1.3366	2.3835	2.1122	2.1127	1.0900	2.1476	2.1476
C3	2.5098	1.3366		2.7623	1.0858	1.0853	2.1135	3.2195	3.2195
F4	1.3821	2.3835	2.7623		3.8480	2.4385	3.3561	2.0130	2.0130
H5	3.4975	2.1122	1.0858	3.8480		1.8598	2.4543	4.1313	4.1313
H6	2.7587	2.1127	1.0853	2.4385	1.8598		3.0838	3.5131	3.5131
H7	2.1986	1.0900	2.1135	3.3561	2.4543	3.0838		2.5546	2.5546
H8	1.0972	2.1476	3.2195	2.0130	4.1313	3.5131	2.5546		1.7810
H9	1.0972	2.1476	3.2195	2.0130	4.1313	3.5131	2.5546	1.7810

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

using model chemistry: CCSD/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.145	C1	C2	H7	115.060
C2	C1	F4	111.362	C2	C1	H8	110.416
C2	C1	H9	110.416	C2	C3	H5	121.020
C2	C3	H6	121.105	C3	C2	H7	120.795
F4	C1	H8	108.020	F4	C1	H9	108.020
H5	C3	H6	117.876

	hartrees
Energy at 0K	-216.644531
Energy at 298.15K
HF Energy	-215.976746
Nuclear repulsion energy	113.964362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3252	14.16
2	A	3187	3187	6.75
3	A	3161	3161	10.13
4	A	3126	3126	28.60
5	A	3072	3072	37.48
6	A	1726	1726	0.36
7	A	1533	1533	0.78
8	A	1486	1486	26.37
9	A	1428	1428	14.12
10	A	1318	1318	0.14
11	A	1300	1300	3.16
12	A	1197	1197	3.45
13	A	1100	1100	110.09
14	A	1024	1024	33.09
15	A	999	999	3.62
16	A	945	945	34.74
17	A	936	936	1.99
18	A	651	651	6.60
19	A	438	438	2.29
20	A	334	334	6.44
21	A	112	112	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	0.436	0.309
C2	0.643	-0.384	0.240
C3	1.810	0.092	-0.208
F4	-1.648	-0.227	-0.336
H5	2.709	-0.518	-0.217
H6	1.902	1.111	-0.579
H7	0.561	-1.408	0.600
H8	-0.922	0.591	1.349
H9	-0.471	1.409	-0.175

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5011	2.5007	1.3885	3.4950	2.7503	2.2050	1.0963	1.0952
C2	1.5011		1.3378	2.3676	2.1197	2.1191	1.0890	2.1515	2.1511
C3	2.5007	1.3378		3.4752	1.0861	1.0882	2.1136	3.1841	2.6340
F4	1.3885	2.3676	3.4752		4.3679	3.8016	2.6735	2.0083	2.0218
H5	3.4950	2.1197	1.0861	4.3679		1.8537	2.4649	4.1066	3.7181
H6	2.7503	2.1191	1.0882	3.8016	1.8537		3.0884	3.4585	2.4253
H7	2.2050	1.0890	2.1136	2.6735	2.4649	3.0884		2.5988	3.0984
H8	1.0963	2.1515	3.1841	2.0083	4.1066	3.4585	2.5988		1.7872
H9	1.0952	2.1511	2.6340	2.0218	3.7181	2.4253	3.0984	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.393	C1	C2	H7	115.798
C2	C1	F4	109.979	C2	C1	H8	110.896
C2	C1	H9	110.924	C2	C3	H5	121.625
C2	C3	H6	121.398	C3	C2	H7	120.800
F4	C1	H8	107.262	F4	C1	H9	108.401
H5	C3	H6	116.977

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

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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