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	hartrees
Energy at 0K	-476.962155
Energy at 298.15K	-476.966106
HF Energy	-476.962155
Nuclear repulsion energy	271.188949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	2961	15.54
2	A'	1499	1451	4.90
3	A'	1433	1388	9.70
4	A'	1286	1245	149.64
5	A'	1158	1121	289.92
6	A'	1102	1067	76.74
7	A'	832	806	16.50
8	A'	651	631	29.93
9	A'	534	517	7.69
10	A'	400	387	0.66
11	A'	208	201	2.94
12	A"	3119	3020	12.23
13	A"	1302	1261	100.70
14	A"	1187	1149	106.49
15	A"	970	939	75.10
16	A"	518	501	1.57
17	A"	339	328	1.05
18	A"	106	103	5.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.366	0.195	0.000
C2	-1.159	0.235	0.000
F3	0.840	1.456	0.000
F4	0.840	-0.433	1.084
F5	0.840	-0.433	-1.084
F6	-1.659	-1.045	0.000
H7	-1.498	0.761	0.895
H8	-1.498	0.761	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5253	1.3470	1.3400	1.3400	2.3740	2.1431	2.1431
C2	1.5253		2.3428	2.3707	2.3707	1.3738	1.0919	1.0919
F3	1.3470	2.3428		2.1781	2.1781	3.5353	2.5983	2.5983
F4	1.3400	2.3707	2.1781		2.1680	2.7918	2.6321	3.2878
F5	1.3400	2.3707	2.1781	2.1680		2.7918	3.2878	2.6321
F6	2.3740	1.3738	3.5353	2.7918	2.7918		2.0216	2.0216
H7	2.1431	1.0919	2.5983	2.6321	3.2878	2.0216		1.7905
H8	2.1431	1.0919	2.5983	3.2878	2.6321	2.0216	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.827	C1	C2	H7	108.810
C1	C2	H8	108.810	C2	C1	F3	109.143
C2	C1	F4	111.492	C2	C1	F5	111.492
F3	C1	F4	108.311	F3	C1	F5	108.311
F4	C1	F5	107.987	F6	C2	H7	109.617
F6	C2	H8	109.617	H7	C2	H8	110.142

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

using model chemistry: TPSSh/cc-pVTZ

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	0.453
2	C	0.116
3	F	-0.167
4	F	-0.156
5	F	-0.156
6	F	-0.213
7	H	0.061
8	H	0.061

	x	y	z	Total
	-1.274	1.466	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	4.052	0.057	0.000
y	0.057	4.095	0.000
z	0.000	0.000	3.901

<r²>	134.110
(<r²>)^1/2	11.581

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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