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	hartrees
Energy at 0K	-476.773853
Energy at 298.15K	-476.777834
Nuclear repulsion energy	271.207625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2952	16.31
2	A'	1514	1455	3.23
3	A'	1463	1406	12.63
4	A'	1315	1263	161.49
5	A'	1210	1163	255.15
6	A'	1128	1084	79.12
7	A'	846	813	15.12
8	A'	658	632	29.15
9	A'	541	520	8.39
10	A'	406	390	0.64
11	A'	212	204	2.85
12	A"	3131	3008	19.13
13	A"	1330	1278	131.48
14	A"	1220	1172	69.44
15	A"	993	954	59.48
16	A"	523	503	1.96
17	A"	349	336	1.18
18	A"	104	100	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.192	0.000
C2	-1.157	0.240	0.000
F3	0.839	1.456	0.000
F4	0.839	-0.437	1.087
F5	0.839	-0.437	-1.087
F6	-1.655	-1.043	0.000
H7	-1.492	0.772	0.895
H8	-1.492	0.772	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5185	1.3513	1.3440	1.3440	2.3648	2.1382	2.1382
C2	1.5185		2.3371	2.3712	2.3712	1.3766	1.0943	1.0943
F3	1.3513	2.3371		2.1831	2.1831	3.5311	2.5889	2.5889
F4	1.3440	2.3712	2.1831		2.1745	2.7877	2.6328	3.2903
F5	1.3440	2.3712	2.1831	2.1745		2.7877	3.2903	2.6328
F6	2.3648	1.3766	3.5311	2.7877	2.7877		2.0308	2.0308
H7	2.1382	1.0943	2.5889	2.6328	3.2903	2.0308		1.7909
H8	2.1382	1.0943	2.5889	3.2903	2.6328	2.0308	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.445	C1	C2	H7	108.751
C1	C2	H8	108.751	C2	C1	F3	108.911
C2	C1	F4	111.720	C2	C1	F5	111.720
F3	C1	F4	108.188	F3	C1	F5	108.188
F4	C1	F5	107.994	F6	C2	H7	110.025
F6	C2	H8	110.025	H7	C2	H8	109.816

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

using model chemistry: B3LYP/6-31G**

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	0.758
2	C	0.059
3	F	-0.264
4	F	-0.254
5	F	-0.254
6	F	-0.294
7	H	0.124
8	H	0.124

	x	y	z	Total
	-1.150	1.400	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	3.482	0.010	0.000
y	0.010	3.560	0.000
z	0.000	0.000	3.485

<r²>	133.582
(<r²>)^1/2	11.558

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

using model chemistry: B3LYP/6-31G**

States and conformations

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