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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	-216.668165
Energy at 298.15K
HF Energy	-216.003866
Nuclear repulsion energy	117.541028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3118	3.96
2	A'	3283	3042	5.46
3	A'	3266	3026	6.30
4	A'	3154	2922	34.49
5	A'	1812	1679	3.83
6	A'	1577	1461	2.41
7	A'	1520	1409	11.45
8	A'	1499	1389	11.24
9	A'	1375	1274	0.34
10	A'	1214	1124	68.04
11	A'	1069	990	28.50
12	A'	956	885	1.44
13	A'	638	591	7.57
14	A'	278	258	2.29
15	A"	3195	2960	26.06
16	A"	1341	1243	0.18
17	A"	1113	1031	15.19
18	A"	1074	995	7.18
19	A"	1031	955	48.19
20	A"	595	552	9.76
21	A"	184	171	3.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.214	0.000
C2	0.000	0.945	0.000
C3	1.313	0.848	0.000
F4	-0.264	-1.403	0.000
H5	1.931	1.725	0.000
H6	1.800	-0.108	0.000
H7	-0.477	1.910	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		1.4890	2.4866	1.3656	3.4607	2.7378	2.1731	1.0845	1.0845
C2	1.4890		1.3168	2.3624	2.0829	2.0856	1.0769	2.1271	2.1271
C3	2.4866	1.3168		2.7481	1.0731	1.0729	2.0816	3.1884	3.1884
F4	1.3656	2.3624	2.7481		3.8212	2.4366	3.3200	1.9889	1.9889
H5	3.4607	2.0829	1.0731	3.8212		1.8378	2.4152	4.0867	4.0867
H6	2.7378	2.0856	1.0729	2.4366	1.8378		3.0430	3.4852	3.4852
H7	2.1731	1.0769	2.0816	3.3200	2.4152	3.0430		2.5246	2.5246
H8	1.0845	2.1271	3.1884	1.9889	4.0867	3.4852	2.5246		1.7559
H9	1.0845	2.1271	3.1884	1.9889	4.0867	3.4852	2.5246	1.7559

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

using model chemistry: CID/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	124.692	C1	C2	H7	114.802
C2	C1	F4	111.625	C2	C1	H8	110.500
C2	C1	H9	110.500	C2	C3	H5	120.941
C2	C3	H6	121.230	C3	C2	H7	120.506
F4	C1	H8	107.992	F4	C1	H9	107.992
H5	C3	H6	117.829

	hartrees
Energy at 0K	-216.667519
Energy at 298.15K
HF Energy	-216.003456
Nuclear repulsion energy	115.264436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3102	9.35
2	A	3284	3042	4.46
3	A	3257	3017	7.27
4	A	3219	2982	21.69
5	A	3165	2932	32.45
6	A	1810	1677	0.42
7	A	1582	1466	2.36
8	A	1535	1423	25.76
9	A	1470	1362	13.88
10	A	1374	1273	0.11
11	A	1341	1243	4.31
12	A	1239	1148	3.80
13	A	1147	1062	131.27
14	A	1090	1009	18.14
15	A	1042	966	21.09
16	A	1034	958	35.47
17	A	971	900	2.63
18	A	692	641	7.34
19	A	454	421	2.23
20	A	349	324	7.00
21	A	121	112	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.426	0.312
C2	0.642	-0.380	0.240
C3	1.787	0.094	-0.210
F4	-1.628	-0.223	-0.338
H5	2.678	-0.504	-0.219
H6	1.869	1.101	-0.579
H7	0.572	-1.392	0.598
H8	-0.920	0.565	1.340
H9	-0.471	1.395	-0.150

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4881	2.4725	1.3728	3.4553	2.7174	2.1858	1.0837	1.0823
C2	1.4881		1.3179	2.3474	2.0906	2.0901	1.0762	2.1313	2.1306
C3	2.4725	1.3179		3.4318	1.0735	1.0753	2.0822	3.1541	2.6063
F4	1.3728	2.3474	3.4318		4.3164	3.7474	2.6614	1.9845	1.9981
H5	3.4553	2.0906	1.0735	4.3164		1.8328	2.4265	4.0642	3.6779
H6	2.7174	2.0901	1.0753	3.7474	1.8328		3.0465	3.4278	2.3976
H7	2.1858	1.0762	2.0822	2.6614	2.4265	3.0465		2.5706	3.0684
H8	1.0837	2.1313	3.1541	1.9845	4.0642	3.4278	2.5706		1.7635
H9	1.0823	2.1306	2.6063	1.9981	3.6779	2.3976	3.0684	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.453	C1	C2	H7	116.020
C2	C1	F4	110.206	C2	C1	H8	110.959
C2	C1	H9	110.987	C2	C3	H5	121.571
C2	C3	H6	121.363	C3	C2	H7	120.518
F4	C1	H8	107.188	F4	C1	H9	108.368
H5	C3	H6	117.065

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

using model chemistry: CID/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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