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	hartrees
Energy at 0K	-471.976368
Energy at 298.15K	-471.980236
Nuclear repulsion energy	269.991990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2998	2944	12.38
2	A'	1501	1474	4.79
3	A'	1437	1411	6.87
4	A'	1321	1298	172.65
5	A'	1231	1209	189.12
6	A'	1129	1109	25.87
7	A'	840	825	9.28
8	A'	628	617	23.60
9	A'	522	513	13.92
10	A'	388	381	0.94
11	A'	184	181	3.24
12	A"	3041	2986	15.88
13	A"	1369	1344	117.40
14	A"	1201	1179	52.86
15	A"	1010	992	30.68
16	A"	501	492	3.94
17	A"	321	316	0.89
18	A"	116	114	4.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.183	0.000
C2	-1.129	0.254	0.000
F3	0.835	1.463	0.000
F4	0.835	-0.456	1.100
F5	0.835	-0.456	-1.100
F6	-1.675	-1.026	0.000
H7	-1.432	0.826	0.895
H8	-1.432	0.826	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.4922	1.3649	1.3573	1.3573	2.3683	2.1055	2.1055
C2	1.4922		2.3063	2.3605	2.3605	1.3917	1.1047	1.1047
F3	1.3649	2.3063		2.2120	2.2120	3.5349	2.5198	2.5198
F4	1.3573	2.3605	2.2120		2.1995	2.7992	2.6129	3.2811
F5	1.3573	2.3605	2.2120	2.1995		2.7992	3.2811	2.6129
F6	2.3683	1.3917	3.5349	2.7992	2.7992		2.0710	2.0710
H7	2.1055	1.1047	2.5198	2.6129	3.2811	2.0710		1.7906
H8	2.1055	1.1047	2.5198	3.2811	2.6129	2.0710	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.369	C1	C2	H7	107.401
C1	C2	H8	107.401	C2	C1	F3	107.566
C2	C1	F4	111.779	C2	C1	F5	111.779
F3	C1	F4	108.695	F3	C1	F5	108.695
F4	C1	F5	108.242	F6	C2	H7	111.603
F6	C2	H8	111.603	H7	C2	H8	108.274

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

using model chemistry: LSDA/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	0.651
2	C	-0.221
3	F	-0.231
4	F	-0.222
5	F	-0.222
6	F	-0.237
7	H	0.241
8	H	0.241

	x	y	z	Total
	-1.034	1.429	0.000	1.764
CHELPG
AIM
ESP

	x	y	z
x	2.830	-0.001	0.000
y	-0.001	3.168	0.000
z	0.000	0.000	3.038

<r²>	134.284
(<r²>)^1/2	11.588

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

using model chemistry: LSDA/3-21G*

States and conformations

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