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	hartrees
Energy at 0K	-474.618622
Energy at 298.15K	-474.622685
Nuclear repulsion energy	268.525405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3003	13.27
2	A'	1647	1483	10.23
3	A'	1561	1405	4.39
4	A'	1407	1266	133.69
5	A'	1237	1114	295.94
6	A'	1138	1024	96.68
7	A'	859	774	36.20
8	A'	667	600	52.04
9	A'	545	491	22.85
10	A'	414	373	2.43
11	A'	227	205	6.68
12	A"	3412	3073	5.86
13	A"	1419	1277	130.46
14	A"	1268	1142	83.52
15	A"	1064	958	93.67
16	A"	528	476	7.94
17	A"	357	322	2.26
18	A"	105	95	13.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	0.191	0.000
C2	-1.164	0.256	0.000
F3	0.849	1.470	0.000
F4	0.849	-0.441	1.101
F5	0.849	-0.441	-1.101
F6	-1.669	-1.055	0.000
H7	-1.503	0.758	0.889
H8	-1.503	0.758	-0.889

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5139	1.3731	1.3638	1.3638	2.3712	2.1310	2.1310
C2	1.5139		2.3501	2.3971	2.3971	1.4049	1.0759	1.0759
F3	1.3731	2.3501		2.2048	2.2048	3.5654	2.6128	2.6128
F4	1.3638	2.3971	2.2048		2.2012	2.8152	2.6481	3.3054
F5	1.3638	2.3971	2.2048	2.2012		2.8152	3.3054	2.6481
F6	2.3712	1.4049	3.5654	2.8152	2.8152		2.0263	2.0263
H7	2.1310	1.0759	2.6128	2.6481	3.3054	2.0263		1.7777
H8	2.1310	1.0759	2.6128	3.3054	2.6481	2.0263	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.596	C1	C2	H7	109.582
C1	C2	H8	109.582	C2	C1	F3	108.882
C2	C1	F4	112.709	C2	C1	F5	112.709
F3	C1	F4	107.330	F3	C1	F5	107.330
F4	C1	F5	107.611	F6	C2	H7	108.804
F6	C2	H8	108.804	H7	C2	H8	111.418

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

using model chemistry: HF/SDD

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	0.828
2	C	-0.048
3	F	-0.305
4	F	-0.289
5	F	-0.289
6	F	-0.347
7	H	0.225
8	H	0.225

	x	y	z	Total
	-2.096	2.330	0.000	3.134
CHELPG
AIM
ESP

	x	y	z
x	2.757	0.100	0.000
y	0.100	3.197	0.000
z	0.000	0.000	2.937

<r²>	137.451
(<r²>)^1/2	11.724

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

using model chemistry: HF/SDD

States and conformations

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