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	hartrees
Energy at 0K	-474.078786
Energy at 298.15K	-474.082731
Nuclear repulsion energy	268.960803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2987	9.22
2	A'	1572	1500	4.36
3	A'	1484	1417	3.26
4	A'	1335	1274	175.52
5	A'	1246	1190	201.25
6	A'	1126	1075	36.18
7	A'	839	801	11.70
8	A'	636	607	29.21
9	A'	527	503	15.94
10	A'	395	377	1.20
11	A'	197	188	3.93
12	A"	3181	3036	13.55
13	A"	1401	1337	112.05
14	A"	1230	1175	63.93
15	A"	1037	990	38.78
16	A"	508	485	5.21
17	A"	332	317	1.06
18	A"	116	111	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.186	0.000
C2	-1.140	0.257	0.000
F3	0.840	1.469	0.000
F4	0.840	-0.453	1.103
F5	0.840	-0.453	-1.103
F6	-1.679	-1.038	0.000
H7	-1.451	0.805	0.890
H8	-1.451	0.805	-0.890

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5023	1.3697	1.3619	1.3619	2.3784	2.1112	2.1112
C2	1.5023		2.3211	2.3751	2.3751	1.4028	1.0903	1.0903
F3	1.3697	2.3211		2.2157	2.2157	3.5535	2.5454	2.5454
F4	1.3619	2.3751	2.2157		2.2070	2.8114	2.6220	3.2867
F5	1.3619	2.3751	2.2157	2.2070		2.8114	3.2867	2.6220
F6	2.3784	1.4028	3.5535	2.8114	2.8114		2.0595	2.0595
H7	2.1112	1.0903	2.5454	2.6220	3.2867	2.0595		1.7796
H8	2.1112	1.0903	2.5454	3.2867	2.6220	2.0595	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.857	C1	C2	H7	107.981
C1	C2	H8	107.981	C2	C1	F3	107.747
C2	C1	F4	111.949	C2	C1	F5	111.949
F3	C1	F4	108.418	F3	C1	F5	108.418
F4	C1	F5	108.247	F6	C2	H7	110.770
F6	C2	H8	110.770	H7	C2	H8	109.395

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

using model chemistry: mPW1PW91/3-21G

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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Number	Element	Mulliken
1	C	0.815
2	C	-0.181
3	F	-0.289
4	F	-0.280
5	F	-0.280
6	F	-0.287
7	H	0.251
8	H	0.251

	x	y	z	Total
	-1.249	1.628	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	2.694	0.022	0.000
y	0.022	3.036	0.000
z	0.000	0.000	2.901

<r²>	135.412
(<r²>)^1/2	11.637

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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