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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	-216.670878
Energy at 298.15K
HF Energy	-216.003850
Nuclear repulsion energy	117.500729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3127	4.11
2	A'	3280	3050	5.49
3	A'	3263	3034	6.65
4	A'	3151	2929	34.92
5	A'	1809	1682	3.90
6	A'	1575	1465	2.24
7	A'	1519	1412	11.12
8	A'	1497	1392	11.43
9	A'	1373	1277	0.33
10	A'	1210	1125	67.03
11	A'	1067	992	29.29
12	A'	954	887	1.49
13	A'	637	592	7.55
14	A'	278	258	2.29
15	A"	3192	2968	26.44
16	A"	1339	1245	0.17
17	A"	1111	1033	15.37
18	A"	1073	998	7.21
19	A"	1029	957	47.86
20	A"	595	553	9.75
21	A"	184	171	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.213	0.000
C2	0.000	0.945	0.000
C3	1.314	0.847	0.000
F4	-0.264	-1.403	0.000
H5	1.932	1.724	0.000
H6	1.800	-0.109	0.000
H7	-0.476	1.911	0.000
H8	-1.572	-0.188	0.878
H9	-1.572	-0.188	-0.878

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4892	2.4871	1.3666	3.4614	2.7382	2.1734	1.0847	1.0847
C2	1.4892		1.3174	2.3632	2.0836	2.0862	1.0771	2.1275	2.1275
C3	2.4871	1.3174		2.7485	1.0732	1.0730	2.0824	3.1891	3.1891
F4	1.3666	2.3632	2.7485		3.8218	2.4364	3.3211	1.9897	1.9897
H5	3.4614	2.0836	1.0732	3.8218		1.8381	2.4162	4.0877	4.0877
H6	2.7382	2.0862	1.0730	2.4364	1.8381		3.0437	3.4856	3.4856
H7	2.1734	1.0771	2.0824	3.3211	2.4162	3.0437		2.5253	2.5253
H8	1.0847	2.1275	3.1891	1.9897	4.0877	3.4856	2.5253		1.7565
H9	1.0847	2.1275	3.1891	1.9897	4.0877	3.4856	2.5253	1.7565

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

using model chemistry: CISD/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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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	124.682	C1	C2	H7	114.802
C2	C1	F4	111.609	C2	C1	H8	110.515
C2	C1	H9	110.515	C2	C3	H5	120.945
C2	C3	H6	121.218	C3	C2	H7	120.516
F4	C1	H8	107.974	F4	C1	H9	107.974
H5	C3	H6	117.837

	hartrees
Energy at 0K	-216.670230
Energy at 298.15K
HF Energy	-216.003440
Nuclear repulsion energy	115.223335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3110	9.63
2	A	3281	3051	4.56
3	A	3254	3026	7.54
4	A	3216	2990	22.00
5	A	3162	2940	32.82
6	A	1806	1680	0.42
7	A	1581	1470	2.37
8	A	1534	1426	25.19
9	A	1468	1365	14.06
10	A	1373	1277	0.10
11	A	1339	1245	4.28
12	A	1238	1151	3.76
13	A	1142	1061	131.06
14	A	1088	1012	18.72
15	A	1041	968	19.11
16	A	1033	960	36.97
17	A	970	902	2.68
18	A	691	643	7.32
19	A	454	422	2.23
20	A	349	324	7.02
21	A	121	112	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.426	0.312
C2	0.642	-0.379	0.240
C3	1.787	0.094	-0.210
F4	-1.628	-0.223	-0.338
H5	2.678	-0.505	-0.220
H6	1.870	1.100	-0.580
H7	0.572	-1.392	0.600
H8	-0.921	0.566	1.340
H9	-0.471	1.396	-0.150

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4882	2.4731	1.3739	3.4560	2.7180	2.1860	1.0838	1.0824
C2	1.4882		1.3185	2.3480	2.0913	2.0907	1.0764	2.1318	2.1310
C3	2.4731	1.3185		3.4326	1.0737	1.0755	2.0829	3.1556	2.6071
F4	1.3739	2.3480	3.4326		4.3172	3.7481	2.6621	1.9854	1.9989
H5	3.4560	2.0913	1.0737	4.3172		1.8331	2.4273	4.0658	3.6788
H6	2.7180	2.0907	1.0755	3.7481	1.8331		3.0473	3.4296	2.3984
H7	2.1860	1.0764	2.0829	2.6621	2.4273	3.0473		2.5706	3.0690
H8	1.0838	2.1318	3.1556	1.9854	4.0658	3.4296	2.5706		1.7641
H9	1.0824	2.1310	2.6071	1.9989	3.6788	2.3984	3.0690	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.451	C1	C2	H7	116.018
C2	C1	F4	110.179	C2	C1	H8	110.978
C2	C1	H9	111.005	C2	C3	H5	121.572
C2	C3	H6	121.360	C3	C2	H7	120.522
F4	C1	H8	107.170	F4	C1	H9	108.349
H5	C3	H6	117.068

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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