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	hartrees
Energy at 0K	-472.089869
Energy at 298.15K	-472.094041
Nuclear repulsion energy	272.079819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	2984	5.33
2	A'	1688	1524	4.94
3	A'	1591	1436	4.72
4	A'	1450	1309	213.21
5	A'	1367	1234	237.34
6	A'	1198	1081	54.77
7	A'	894	807	14.97
8	A'	687	620	45.99
9	A'	567	512	24.71
10	A'	428	386	1.80
11	A'	214	193	5.78
12	A"	3360	3033	8.52
13	A"	1514	1367	158.41
14	A"	1326	1197	55.37
15	A"	1119	1010	42.11
16	A"	550	497	9.79
17	A"	364	329	1.35
18	A"	115	104	9.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	0.190	0.000
C2	-1.141	0.254	0.000
F3	0.831	1.453	0.000
F4	0.831	-0.438	1.088
F5	0.831	-0.438	-1.088
F6	-1.642	-1.046	0.000
H7	-1.466	0.775	0.882
H8	-1.466	0.775	-0.882

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.4944	1.3516	1.3445	1.3445	2.3455	2.1039	2.1039
C2	1.4944		2.3080	2.3563	2.3563	1.3929	1.0748	1.0748
F3	1.3516	2.3080		2.1822	2.1822	3.5157	2.5522	2.5522
F4	1.3445	2.3563	2.1822		2.1769	2.7692	2.6060	3.2605
F5	1.3445	2.3563	2.1822	2.1769		2.7692	3.2605	2.6060
F6	2.3455	1.3929	3.5157	2.7692	2.7692		2.0310	2.0310
H7	2.1039	1.0748	2.5522	2.6060	3.2605	2.0310		1.7638
H8	2.1039	1.0748	2.5522	3.2605	2.6060	2.0310	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.599	C1	C2	H7	108.851
C1	C2	H8	108.851	C2	C1	F3	108.281
C2	C1	F4	112.087	C2	C1	F5	112.087
F3	C1	F4	108.070	F3	C1	F5	108.070
F4	C1	F5	108.100	F6	C2	H7	110.113
F6	C2	H8	110.113	H7	C2	H8	110.273

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

using model chemistry: HF/3-21G*

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	1.112
2	C	-0.085
3	F	-0.392
4	F	-0.382
5	F	-0.382
6	F	-0.379
7	H	0.254
8	H	0.254

	x	y	z	Total
	-1.616	1.989	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	2.401	0.009	0.000
y	0.009	2.743	0.000
z	0.000	0.000	2.653

<r²>	133.269
(<r²>)^1/2	11.544

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

using model chemistry: HF/3-21G*

States and conformations

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