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	hartrees
Energy at 0K	-476.313734
Energy at 298.15K	-476.317746
HF Energy	-476.313734
Nuclear repulsion energy	272.716584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2952	15.15
2	A'	1530	1454	4.08
3	A'	1483	1410	21.07
4	A'	1342	1275	167.04
5	A'	1246	1184	259.75
6	A'	1162	1104	74.03
7	A'	867	824	14.30
8	A'	670	637	29.72
9	A'	550	523	8.83
10	A'	411	391	0.68
11	A'	211	201	2.82
12	A"	3168	3010	17.90
13	A"	1356	1289	156.72
14	A"	1238	1176	58.75
15	A"	1006	956	50.45
16	A"	531	504	2.31
17	A"	352	334	1.20
18	A"	105	100	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	0.192	0.000
C2	-1.152	0.237	0.000
F3	0.834	1.448	0.000
F4	0.834	-0.434	1.081
F5	0.834	-0.434	-1.081
F6	-1.644	-1.038	0.000
H7	-1.489	0.769	0.895
H8	-1.489	0.769	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5131	1.3426	1.3359	1.3359	2.3516	2.1339	2.1339
C2	1.5131		2.3263	2.3589	2.3589	1.3670	1.0945	1.0945
F3	1.3426	2.3263		2.1704	2.1704	3.5104	2.5805	2.5805
F4	1.3359	2.3589	2.1704		2.1616	2.7703	2.6226	3.2785
F5	1.3359	2.3589	2.1704	2.1616		2.7703	3.2785	2.6226
F6	2.3516	1.3670	3.5104	2.7703	2.7703		2.0229	2.0229
H7	2.1339	1.0945	2.5805	2.6226	3.2785	2.0229		1.7907
H8	2.1339	1.0945	2.5805	3.2785	2.6226	2.0229	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.370	C1	C2	H7	108.780
C1	C2	H8	108.780	C2	C1	F3	108.954
C2	C1	F4	111.631	C2	C1	F5	111.631
F3	C1	F4	108.252	F3	C1	F5	108.252
F4	C1	F5	108.009	F6	C2	H7	110.046
F6	C2	H8	110.046	H7	C2	H8	109.790

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

using model chemistry: PBE1PBE/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	0.782
2	C	-0.090
3	F	-0.268
4	F	-0.258
5	F	-0.258
6	F	-0.288
7	H	0.190
8	H	0.190

	x	y	z	Total
	-1.133	1.405	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	3.426	-0.001	0.000
y	-0.001	3.501	0.000
z	0.000	0.000	3.444

<r²>	132.271
(<r²>)^1/2	11.501

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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