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	hartrees
Energy at 0K	-476.806632
Energy at 298.15K	-476.810678
Nuclear repulsion energy	272.794290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2962	13.94
2	A'	1495	1431	4.17
3	A'	1462	1398	28.34
4	A'	1321	1264	167.66
5	A'	1206	1154	297.01
6	A'	1136	1087	91.28
7	A'	858	820	17.43
8	A'	670	641	33.58
9	A'	553	529	9.09
10	A'	413	395	0.74
11	A'	216	207	3.36
12	A"	3160	3023	11.95
13	A"	1328	1270	144.07
14	A"	1218	1166	96.72
15	A"	984	942	64.59
16	A"	535	512	2.37
17	A"	352	337	1.13
18	A"	106	101	5.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	0.190	0.000
C2	-1.151	0.240	0.000
F3	0.837	1.444	0.000
F4	0.837	-0.435	1.078
F5	0.837	-0.435	-1.078
F6	-1.656	-1.031	0.000
H7	-1.482	0.768	0.896
H8	-1.482	0.768	-0.896

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5117	1.3418	1.3345	1.3345	2.3565	2.1282	2.1282
C2	1.5117		2.3239	2.3604	2.3604	1.3680	1.0910	1.0910
F3	1.3418	2.3239		2.1661	2.1661	3.5127	2.5764	2.5764
F4	1.3345	2.3604	2.1661		2.1569	2.7809	2.6187	3.2745
F5	1.3345	2.3604	2.1661	2.1569		2.7809	3.2745	2.6187
F6	2.3565	1.3680	3.5127	2.7809	2.7809		2.0170	2.0170
H7	2.1282	1.0910	2.5764	2.6187	3.2745	2.0170		1.7919
H8	2.1282	1.0910	2.5764	3.2745	2.6187	2.0170	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.735	C1	C2	H7	108.626
C1	C2	H8	108.626	C2	C1	F3	108.913
C2	C1	F4	111.911	C2	C1	F5	111.911
F3	C1	F4	108.067	F3	C1	F5	108.067
F4	C1	F5	107.831	F6	C2	H7	109.710
F6	C2	H8	109.710	H7	C2	H8	110.411

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	C	0.565
2	C	0.017
3	F	-0.210
4	F	-0.197
5	F	-0.197
6	F	-0.248
7	H	0.135
8	H	0.135

	x	y	z	Total
	-1.277	1.531	0.000	1.994
CHELPG
AIM
ESP

	x	y	z
x	3.404	0.018	0.000
y	0.018	3.521	0.000
z	0.000	0.000	3.390

<r²>	132.800
(<r²>)^1/2	11.524

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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