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	hartrees
Energy at 0K	-476.743177
Energy at 298.15K	-476.747192
Nuclear repulsion energy	272.007925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	2963	14.14
2	A'	1487	1432	4.04
3	A'	1448	1395	23.51
4	A'	1306	1258	167.57
5	A'	1187	1143	295.24
6	A'	1121	1080	91.51
7	A'	847	816	17.69
8	A'	664	639	32.86
9	A'	547	527	8.59
10	A'	409	394	0.71
11	A'	215	207	3.31
12	A"	3140	3024	12.02
13	A"	1315	1267	130.44
14	A"	1206	1161	104.39
15	A"	975	939	68.53
16	A"	530	511	2.09
17	A"	349	336	1.16
18	A"	105	102	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.189	0.000
C2	-1.153	0.242	0.000
F3	0.840	1.447	0.000
F4	0.840	-0.437	1.082
F5	0.840	-0.437	-1.082
F6	-1.664	-1.031	0.000
H7	-1.483	0.770	0.897
H8	-1.483	0.770	-0.897

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5148	1.3461	1.3384	1.3384	2.3641	2.1320	2.1320
C2	1.5148		2.3291	2.3671	2.3671	1.3719	1.0925	1.0925
F3	1.3461	2.3291		2.1723	2.1723	3.5231	2.5812	2.5812
F4	1.3384	2.3671	2.1723		2.1631	2.7916	2.6253	3.2823
F5	1.3384	2.3671	2.1723	2.1631		2.7916	3.2823	2.6253
F6	2.3641	1.3719	3.5231	2.7916	2.7916		2.0209	2.0209
H7	2.1320	1.0925	2.5812	2.6253	3.2823	2.0209		1.7942
H8	2.1320	1.0925	2.5812	3.2823	2.6253	2.0209	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.866	C1	C2	H7	108.626
C1	C2	H8	108.626	C2	C1	F3	108.858
C2	C1	F4	111.973	C2	C1	F5	111.973
F3	C1	F4	108.035	F3	C1	F5	108.035
F4	C1	F5	107.819	F6	C2	H7	109.652
F6	C2	H8	109.652	H7	C2	H8	110.397

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

using model chemistry: B3PW91/6-311G**

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	0.559
2	C	0.016
3	F	-0.208
4	F	-0.195
5	F	-0.195
6	F	-0.247
7	H	0.136
8	H	0.136

	x	y	z	Total
	-1.273	1.528	0.000	1.989
CHELPG
AIM
ESP

	x	y	z
x	3.445	0.022	0.000
y	0.022	3.557	0.000
z	0.000	0.000	3.419

<r²>	133.501
(<r²>)^1/2	11.554

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

using model chemistry: B3PW91/6-311G**

States and conformations

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