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	hartrees
Energy at 0K	-476.448133
Energy at 298.15K	-476.451999
Nuclear repulsion energy	269.401600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2996	2965	18.84
2	A'	1455	1440	3.92
3	A'	1403	1388	13.45
4	A'	1252	1239	158.45
5	A'	1120	1109	294.89
6	A'	1072	1061	72.84
7	A'	813	804	18.73
8	A'	637	630	28.32
9	A'	525	520	6.75
10	A'	394	390	0.58
11	A'	208	205	3.00
12	A"	3056	3024	18.54
13	A"	1273	1260	90.97
14	A"	1160	1148	110.94
15	A"	940	931	83.78
16	A"	508	503	1.30
17	A"	338	334	0.99
18	A"	104	103	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.363	0.190	0.000
C2	-1.159	0.244	0.000
F3	0.847	1.463	0.000
F4	0.847	-0.443	1.094
F5	0.847	-0.443	-1.094
F6	-1.679	-1.039	0.000
H7	-1.495	0.777	0.904
H8	-1.495	0.777	-0.904

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5226	1.3623	1.3534	1.3534	2.3829	2.1474	2.1474
C2	1.5226		2.3475	2.3859	2.3859	1.3843	1.1013	1.1013
F3	1.3623	2.3475		2.1979	2.1979	3.5555	2.6025	2.6025
F4	1.3534	2.3859	2.1979		2.1873	2.8163	2.6474	3.3109
F5	1.3534	2.3859	2.1979	2.1873		2.8163	3.3109	2.6474
F6	2.3829	1.3843	3.5555	2.8163	2.8163		2.0361	2.0361
H7	2.1474	1.1013	2.6025	2.6474	3.3109	2.0361		1.8072
H8	2.1474	1.1013	2.6025	3.3109	2.6474	2.0361	1.8072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.028	C1	C2	H7	108.787
C1	C2	H8	108.787	C2	C1	F3	108.793
C2	C1	F4	111.983	C2	C1	F5	111.983
F3	C1	F4	108.061	F3	C1	F5	108.061
F4	C1	F5	107.815	F6	C2	H7	109.479
F6	C2	H8	109.479	H7	C2	H8	110.266

All results from a given calculation for CF₃CH₂F (1,1,1,2-tetrafluoroethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

	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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Number	Element	Mulliken
1	C	0.522
2	C	-0.236
3	F	-0.180
4	F	-0.168
5	F	-0.168
6	F	-0.215
7	H	0.223
8	H	0.223

	x	y	z	Total
	-1.174	1.432	0.000	1.851
CHELPG
AIM
ESP

	x	y	z
x	3.637	0.017	0.000
y	0.017	3.738	0.000
z	0.000	0.000	3.590

<r²>	135.687
(<r²>)^1/2	11.648

All results from a given calculation for CF3CH2F (1,1,1,2-tetrafluoroethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CF₃CH₂F (1,1,1,2-tetrafluoroethane)