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	hartrees
Energy at 0K	-473.771361
Energy at 298.15K	-473.775299
HF Energy	-473.771361
Nuclear repulsion energy	268.985695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3007	9.35
2	A'	1567	1510	4.51
3	A'	1482	1427	3.67
4	A'	1335	1286	174.29
5	A'	1246	1200	201.00
6	A'	1125	1084	35.32
7	A'	840	809	11.82
8	A'	635	612	28.70
9	A'	527	507	15.78
10	A'	395	380	1.18
11	A'	196	188	3.89
12	A"	3172	3056	13.70
13	A"	1399	1348	112.42
14	A"	1228	1183	62.79
15	A"	1035	997	38.45
16	A"	507	488	5.16
17	A"	332	320	1.02
18	A"	114	110	6.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.186	0.000
C2	-1.139	0.257	0.000
F3	0.839	1.470	0.000
F4	0.839	-0.452	1.104
F5	0.839	-0.452	-1.104
F6	-1.677	-1.039	0.000
H7	-1.450	0.806	0.890
H8	-1.450	0.806	-0.890

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5012	1.3697	1.3621	1.3621	2.3772	2.1108	2.1108
C2	1.5012		2.3205	2.3738	2.3738	1.4029	1.0915	1.0915
F3	1.3697	2.3205		2.2164	2.2164	3.5529	2.5444	2.5444
F4	1.3621	2.3738	2.2164		2.2074	2.8093	2.6213	3.2866
F5	1.3621	2.3738	2.2164	2.2074		2.8093	3.2866	2.6213
F6	2.3772	1.4029	3.5529	2.8093	2.8093		2.0614	2.0614
H7	2.1108	1.0915	2.5444	2.6213	3.2866	2.0614		1.7806
H8	2.1108	1.0915	2.5444	3.2866	2.6213	2.0614	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.838	C1	C2	H7	107.957
C1	C2	H8	107.957	C2	C1	F3	107.767
C2	C1	F4	111.908	C2	C1	F5	111.908
F3	C1	F4	108.449	F3	C1	F5	108.449
F4	C1	F5	108.252	F6	C2	H7	110.847
F6	C2	H8	110.847	H7	C2	H8	109.303

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

using model chemistry: HSEh1PBE/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	0.807
2	C	-0.182
3	F	-0.286
4	F	-0.277
5	F	-0.277
6	F	-0.283
7	H	0.249
8	H	0.249

	x	y	z	Total
	-1.230	1.609	0.000	2.026
CHELPG
AIM
ESP

	x	y	z
x	2.699	0.020	0.000
y	0.020	3.045	0.000
z	0.000	0.000	2.909

<r²>	135.364
(<r²>)^1/2	11.635

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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