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	hartrees
Energy at 0K	-109.272415
Energy at 298.15K	-109.276304
Nuclear repulsion energy	152.266047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2987	25.41
2	A'	1488	1437	5.64
3	A'	1445	1395	12.37
4	A'	1289	1244	150.74
5	A'	1169	1129	284.65
6	A'	1100	1062	97.49
7	A'	828	799	17.27
8	A'	646	624	32.56
9	A'	531	513	8.90
10	A'	397	383	0.75
11	A'	211	204	3.49
12	A"	3159	3051	22.08
13	A"	1300	1255	136.62
14	A"	1194	1153	98.65
15	A"	969	936	65.63
16	A"	516	498	1.97
17	A"	337	325	1.22
18	A"	100	97	6.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.367	0.190	0.000
C2	-1.175	0.248	0.000
F3	0.854	1.463	0.000
F4	0.854	-0.442	1.094
F5	0.854	-0.442	-1.094
F6	-1.686	-1.044	0.000
H7	-1.511	0.775	0.908
H8	-1.511	0.775	-0.908

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5434	1.3627	1.3541	1.3541	2.3954	2.1664	2.1664
C2	1.5434		2.3649	2.4061	2.4061	1.3890	1.1024	1.1024
F3	1.3627	2.3649		2.1968	2.1968	3.5685	2.6246	2.6246
F4	1.3541	2.4061	2.1968		2.1886	2.8302	2.6655	3.3288
F5	1.3541	2.4061	2.1968	2.1886		2.8302	3.3288	2.6655
F6	2.3954	1.3890	3.5685	2.8302	2.8302		2.0406	2.0406
H7	2.1664	1.1024	2.6246	2.6655	3.3288	2.0406		1.8165
H8	2.1664	1.1024	2.6246	3.3288	2.6655	2.0406	1.8165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.434	C1	C2	H7	108.782
C1	C2	H8	108.782	C2	C1	F3	108.771
C2	C1	F4	112.116	C2	C1	F5	112.116
F3	C1	F4	107.919	F3	C1	F5	107.919
F4	C1	F5	107.836	F6	C2	H7	109.436
F6	C2	H8	109.436	H7	C2	H8	110.947

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

using model chemistry: B3LYP/CEP-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	0.200
2	C	-0.071
3	F	-0.109
4	F	-0.096
5	F	-0.096
6	F	-0.194
7	H	0.183
8	H	0.183

	x	y	z	Total
	-1.408	1.677	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	3.679	0.070	0.000
y	0.070	3.695	0.000
z	0.000	0.000	3.485

<r²>	111.412
(<r²>)^1/2	10.555

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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