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	hartrees
Energy at 0K	-109.155274
Energy at 298.15K	-109.158961
Nuclear repulsion energy	148.556246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3020	16.05
2	A'	1488	1441	8.47
3	A'	1416	1372	4.16
4	A'	1260	1220	113.06
5	A'	1078	1044	245.46
6	A'	1021	988	61.35
7	A'	779	754	28.29
8	A'	597	578	36.57
9	A'	491	475	13.66
10	A'	371	359	1.69
11	A'	204	197	5.05
12	A"	3203	3102	11.36
13	A"	1272	1232	87.09
14	A"	1141	1105	82.05
15	A"	941	912	91.38
16	A"	475	460	3.10
17	A"	321	311	2.22
18	A"	92	89	10.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	0.194	0.000
C2	-1.188	0.263	0.000
F3	0.870	1.510	0.000
F4	0.870	-0.455	1.130
F5	0.870	-0.455	-1.130
F6	-1.714	-1.076	0.000
H7	-1.530	0.774	0.911
H8	-1.530	0.774	-0.911

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5443	1.4131	1.4007	1.4007	2.4267	2.1728	2.1728
C2	1.5443		2.4062	2.4547	2.4547	1.4377	1.0997	1.0997
F3	1.4131	2.4062		2.2661	2.2661	3.6548	2.6704	2.6704
F4	1.4007	2.4547	2.2661		2.2591	2.8870	2.7055	3.3818
F5	1.4007	2.4547	2.2661	2.2591		2.8870	3.3818	2.7055
F6	2.4267	1.4377	3.6548	2.8870	2.8870		2.0705	2.0705
H7	2.1728	1.0997	2.6704	2.7055	3.3818	2.0705		1.8223
H8	2.1728	1.0997	2.6704	3.3818	2.7055	2.0705	1.8223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.884	C1	C2	H7	109.373
C1	C2	H8	109.373	C2	C1	F3	108.820
C2	C1	F4	112.831	C2	C1	F5	112.831
F3	C1	F4	107.290	F3	C1	F5	107.290
F4	C1	F5	107.495	F6	C2	H7	108.633
F6	C2	H8	108.633	H7	C2	H8	111.892

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

using model chemistry: B3LYP/CEP-31G

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	0.177
2	C	-0.029
3	F	-0.127
4	F	-0.107
5	F	-0.107
6	F	-0.217
7	H	0.205
8	H	0.205

	x	y	z	Total
	-1.943	2.136	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	3.319	0.152	0.000
y	0.152	3.671	0.000
z	0.000	0.000	3.294

<r²>	116.531
(<r²>)^1/2	10.795

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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