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	hartrees
Energy at 0K	-476.631017
Energy at 298.15K	-476.635000
Nuclear repulsion energy	271.633309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	2967	14.33
2	A'	1462	1411	4.31
3	A'	1440	1390	30.64
4	A'	1308	1262	168.43
5	A'	1201	1159	282.54
6	A'	1129	1089	86.95
7	A'	846	816	16.39
8	A'	660	637	31.01
9	A'	545	526	8.52
10	A'	407	393	0.66
11	A'	210	203	3.03
12	A"	3141	3031	13.88
13	A"	1313	1267	159.04
14	A"	1200	1158	79.37
15	A"	971	937	55.56
16	A"	527	509	2.17
17	A"	345	333	1.04
18	A"	99	96	5.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.189	0.000
C2	-1.153	0.241	0.000
F3	0.842	1.448	0.000
F4	0.842	-0.438	1.083
F5	0.842	-0.438	-1.083
F6	-1.667	-1.031	0.000
H7	-1.485	0.780	0.901
H8	-1.485	0.780	-0.901

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5155	1.3477	1.3406	1.3406	2.3663	2.1376	2.1376
C2	1.5155		2.3319	2.3696	2.3696	1.3713	1.1010	1.1010
F3	1.3477	2.3319		2.1751	2.1751	3.5265	2.5830	2.5830
F4	1.3406	2.3696	2.1751		2.1661	2.7957	2.6326	3.2915
F5	1.3406	2.3696	2.1751	2.1661		2.7957	3.2915	2.6326
F6	2.3663	1.3713	3.5265	2.7957	2.7957		2.0305	2.0305
H7	2.1376	1.1010	2.5830	2.6326	3.2915	2.0305		1.8019
H8	2.1376	1.1010	2.5830	3.2915	2.6326	2.0305	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.012	C1	C2	H7	108.528
C1	C2	H8	108.528	C2	C1	F3	108.923
C2	C1	F4	111.980	C2	C1	F5	111.980
F3	C1	F4	108.017	F3	C1	F5	108.017
F4	C1	F5	107.773	F6	C2	H7	109.953
F6	C2	H8	109.953	H7	C2	H8	109.836

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

using model chemistry: B3PW91/cc-pVDZ

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	0.422
2	C	0.175
3	F	-0.174
4	F	-0.162
5	F	-0.162
6	F	-0.223
7	H	0.062
8	H	0.062

	x	y	z	Total
	-1.222	1.437	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	3.352	0.004	0.000
y	0.004	3.446	0.000
z	0.000	0.000	3.343

<r²>	133.561
(<r²>)^1/2	11.557

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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