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	hartrees
Energy at 0K	-469.979628
Energy at 298.15K	-469.982913
Nuclear repulsion energy	260.652014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2882	6.06
2	A'	1645	1446	0.72
3	A'	1489	1308	7.00
4	A'	1323	1162	106.95
5	A'	1232	1083	10.19
6	A'	1209	1062	93.30
7	A'	823	724	0.19
8	A'	609	535	16.37
9	A'	487	428	6.40
10	A'	364	320	1.04
11	A'	181	159	0.74
12	A"	3385	2975	4.63
13	A"	1405	1235	95.12
14	A"	1266	1113	17.66
15	A"	994	873	8.28
16	A"	474	417	2.61
17	A"	303	266	0.40
18	A"	32	28	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	0.203	0.000
C2	-1.223	0.224	0.000
F3	0.882	1.511	0.000
F4	0.882	-0.451	1.131
F5	0.882	-0.451	-1.131
F6	-1.750	-1.070	0.000
H7	-1.549	0.792	0.902
H8	-1.549	0.792	-0.902

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.6176	1.3965	1.3946	1.3946	2.4933	2.2213	2.2213
C2	1.6176		2.4681	2.4835	2.4835	1.3969	1.1146	1.1146
F3	1.3965	2.4681		2.2649	2.2649	3.6866	2.6908	2.6908
F4	1.3946	2.4835	2.2649		2.2618	2.9307	2.7396	3.4039
F5	1.3946	2.4835	2.2649	2.2618		2.9307	3.4039	2.7396
F6	2.4933	1.3969	3.6866	2.9307	2.9307		2.0788	2.0788
H7	2.2213	1.1146	2.6908	2.7396	3.4039	2.0788		1.8043
H8	2.2213	1.1146	2.6908	3.4039	2.7396	2.0788	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.395	C1	C2	H7	107.354
C1	C2	H8	107.354	C2	C1	F3	109.722
C2	C1	F4	110.857	C2	C1	F5	110.857
F3	C1	F4	108.481	F3	C1	F5	108.481
F4	C1	F5	108.372	F6	C2	H7	111.233
F6	C2	H8	111.233	H7	C2	H8	108.079

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

using model chemistry: mPW1PW91/STO-3G

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	0.287
2	C	-0.064
3	F	-0.103
4	F	-0.100
5	F	-0.100
6	F	-0.092
7	H	0.086
8	H	0.086

	x	y	z	Total
	-0.701	0.823	0.000	1.081
CHELPG
AIM
ESP

	x	y	z
x	2.059	0.125	0.000
y	0.125	2.243	0.000
z	0.000	0.000	1.994

<r²>	141.870
(<r²>)^1/2	11.911

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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