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	hartrees
Energy at 0K	-476.861509
Energy at 298.15K	-476.865334
Nuclear repulsion energy	267.742962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2983	2972	16.42
2	A'	1448	1443	3.64
3	A'	1391	1386	6.41
4	A'	1229	1224	157.57
5	A'	1084	1080	279.48
6	A'	1035	1030	82.16
7	A'	792	789	20.08
8	A'	624	622	28.86
9	A'	516	514	6.43
10	A'	388	386	0.55
11	A'	209	208	3.14
12	A"	3040	3028	15.77
13	A"	1256	1251	74.08
14	A"	1140	1136	108.65
15	A"	927	923	98.65
16	A"	501	499	1.04
17	A"	335	334	1.01
18	A"	101	101	5.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.364	0.191	0.000
C2	-1.166	0.248	0.000
F3	0.853	1.473	0.000
F4	0.853	-0.445	1.101
F5	0.853	-0.445	-1.101
F6	-1.690	-1.047	0.000
H7	-1.499	0.776	0.904
H8	-1.499	0.776	-0.904

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5304	1.3721	1.3618	1.3618	2.3982	2.1518	2.1518
C2	1.5304		2.3607	2.4010	2.4010	1.3974	1.0988	1.0988
F3	1.3721	2.3607		2.2112	2.2112	3.5800	2.6139	2.6139
F4	1.3618	2.4010	2.2112		2.2011	2.8355	2.6574	3.3227
F5	1.3618	2.4010	2.2112	2.2011		2.8355	3.3227	2.6574
F6	2.3982	1.3974	3.5800	2.8355	2.8355		2.0443	2.0443
H7	2.1518	1.0988	2.6139	2.6574	3.3227	2.0443		1.8075
H8	2.1518	1.0988	2.6139	3.3227	2.6574	2.0443	1.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.906	C1	C2	H7	108.748
C1	C2	H8	108.748	C2	C1	F3	108.729
C2	C1	F4	112.100	C2	C1	F5	112.100
F3	C1	F4	107.958	F3	C1	F5	107.958
F4	C1	F5	107.836	F6	C2	H7	109.375
F6	C2	H8	109.375	H7	C2	H8	110.675

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

using model chemistry: BLYP/6-311G**

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	0.509
2	C	0.034
3	F	-0.192
4	F	-0.178
5	F	-0.178
6	F	-0.236
7	H	0.120
8	H	0.120

	x	y	z	Total
	-1.218	1.468	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	3.698	0.036	0.000
y	0.036	3.791	0.000
z	0.000	0.000	3.626

<r²>	137.254
(<r²>)^1/2	11.716

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

using model chemistry: BLYP/6-311G**

States and conformations

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