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	hartrees
Energy at 0K	-476.541283
Energy at 298.15K	-476.545166
Nuclear repulsion energy	267.584097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3002	4.92
2	A'	1545	1473	6.17
3	A'	1466	1398	9.81
4	A'	1332	1270	138.89
5	A'	1195	1139	233.83
6	A'	1092	1042	50.69
7	A'	833	794	22.30
8	A'	629	600	35.67
9	A'	518	494	16.18
10	A'	389	371	1.68
11	A'	202	193	4.57
12	A"	3220	3071	5.47
13	A"	1344	1282	118.06
14	A"	1200	1144	65.12
15	A"	1002	956	58.02
16	A"	497	474	4.47
17	A"	337	321	2.26
18	A"	107	102	8.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.193	0.000
C2	-1.151	0.255	0.000
F3	0.843	1.485	0.000
F4	0.843	-0.447	1.110
F5	0.843	-0.447	-1.110
F6	-1.663	-1.061	0.000
H7	-1.490	0.773	0.894
H8	-1.490	0.773	-0.894

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.4998	1.3833	1.3744	1.3744	2.3699	2.1243	2.1243
C2	1.4998		2.3431	2.3878	2.3878	1.4118	1.0878	1.0878
F3	1.3833	2.3431		2.2285	2.2285	3.5726	2.5982	2.5982
F4	1.3744	2.3878	2.2285		2.2207	2.8090	2.6419	3.3092
F5	1.3744	2.3878	2.2285	2.2207		2.8090	3.3092	2.6419
F6	2.3699	1.4118	3.5726	2.8090	2.8090		2.0477	2.0477
H7	2.1243	1.0878	2.5982	2.6419	3.3092	2.0477		1.7882
H8	2.1243	1.0878	2.5982	3.3092	2.6419	2.0477	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.933	C1	C2	H7	109.332
C1	C2	H8	109.332	C2	C1	F3	108.657
C2	C1	F4	112.285	C2	C1	F5	112.285
F3	C1	F4	107.823	F3	C1	F5	107.823
F4	C1	F5	107.785	F6	C2	H7	109.328
F6	C2	H8	109.328	H7	C2	H8	110.564

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

using model chemistry: B1B95/6-31G

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	0.753
2	C	-0.022
3	F	-0.285
4	F	-0.272
5	F	-0.272
6	F	-0.322
7	H	0.210
8	H	0.210

	x	y	z	Total
	-1.642	1.890	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	2.956	0.067	0.000
y	0.067	3.365	0.000
z	0.000	0.000	3.157

<r²>	136.838
(<r²>)^1/2	11.698

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

using model chemistry: B1B95/6-31G

States and conformations

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