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	hartrees
Energy at 0K	-476.634246
Energy at 298.15K	-476.638219
Nuclear repulsion energy	271.060059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2973	12.84
2	A'	1491	1432	6.06
3	A'	1444	1386	16.38
4	A'	1300	1248	151.21
5	A'	1180	1133	292.80
6	A'	1118	1074	97.90
7	A'	842	809	17.57
8	A'	656	630	32.59
9	A'	539	517	8.47
10	A'	404	388	0.72
11	A'	215	206	3.21
12	A"	3165	3039	6.60
13	A"	1312	1260	133.37
14	A"	1201	1153	111.79
15	A"	975	936	63.44
16	A"	522	501	1.85
17	A"	346	332	1.68
18	A"	107	103	6.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	0.188	0.000
C2	-1.156	0.245	0.000
F3	0.844	1.450	0.000
F4	0.844	-0.439	1.085
F5	0.844	-0.439	-1.085
F6	-1.672	-1.031	0.000
H7	-1.491	0.770	0.899
H8	-1.491	0.770	-0.899

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5195	1.3515	1.3431	1.3431	2.3715	2.1402	2.1402
C2	1.5195		2.3356	2.3770	2.3770	1.3770	1.0934	1.0934
F3	1.3515	2.3356		2.1792	2.1792	3.5343	2.5929	2.5929
F4	1.3431	2.3770	2.1792		2.1706	2.8036	2.6366	3.2945
F5	1.3431	2.3770	2.1792	2.1706		2.8036	3.2945	2.6366
F6	2.3715	1.3770	3.5343	2.8036	2.8036		2.0218	2.0218
H7	2.1402	1.0934	2.5929	2.6366	3.2945	2.0218		1.7978
H8	2.1402	1.0934	2.5929	3.2945	2.6366	2.0218	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.816	C1	C2	H7	108.891
C1	C2	H8	108.891	C2	C1	F3	108.738
C2	C1	F4	112.120	C2	C1	F5	112.120
F3	C1	F4	107.946	F3	C1	F5	107.946
F4	C1	F5	107.808	F6	C2	H7	109.317
F6	C2	H8	109.317	H7	C2	H8	110.595

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

using model chemistry: B3PW91/6-31+G**

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	0.786
2	C	-0.015
3	F	-0.290
4	F	-0.283
5	F	-0.283
6	F	-0.286
7	H	0.186
8	H	0.186

	x	y	z	Total
	-1.382	1.654	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	4.176	0.076	0.000
y	0.076	4.281	0.000
z	0.000	0.000	4.076

<r²>	134.679
(<r²>)^1/2	11.605

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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