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	hartrees
Energy at 0K	-476.692057
Energy at 298.15K	-476.696097
Nuclear repulsion energy	273.886170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	2942	15.75
2	A'	1501	1433	3.60
3	A'	1462	1396	21.06
4	A'	1324	1264	153.46
5	A'	1235	1179	243.13
6	A'	1162	1109	67.71
7	A'	866	827	10.93
8	A'	674	644	28.59
9	A'	556	531	7.76
10	A'	414	395	0.59
11	A'	212	202	2.49
12	A"	3145	3003	15.61
13	A"	1337	1277	139.95
14	A"	1229	1173	61.13
15	A"	994	949	44.39
16	A"	537	513	1.97
17	A"	349	333	1.00
18	A"	104	100	4.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	0.194	0.000
C2	-1.154	0.233	0.000
F3	0.831	1.442	0.000
F4	0.831	-0.430	1.075
F5	0.831	-0.430	-1.075
F6	-1.634	-1.037	0.000
H7	-1.491	0.765	0.895
H8	-1.491	0.765	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5163	1.3338	1.3283	1.3283	2.3445	2.1349	2.1349
C2	1.5163		2.3248	2.3531	2.3531	1.3580	1.0936	1.0936
F3	1.3338	2.3248		2.1583	2.1583	3.4964	2.5794	2.5794
F4	1.3283	2.3531	2.1583		2.1491	2.7570	2.6177	3.2707
F5	1.3283	2.3531	2.1583	2.1491		2.7570	3.2707	2.6177
F6	2.3445	1.3580	3.4964	2.7570	2.7570		2.0168	2.0168
H7	2.1349	1.0936	2.5794	2.6177	3.2707	2.0168		1.7890
H8	2.1349	1.0936	2.5794	3.2707	2.6177	2.0168	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.184	C1	C2	H7	108.689
C1	C2	H8	108.689	C2	C1	F3	109.144
C2	C1	F4	111.462	C2	C1	F5	111.462
F3	C1	F4	108.339	F3	C1	F5	108.339
F4	C1	F5	107.995	F6	C2	H7	110.238
F6	C2	H8	110.238	H7	C2	H8	109.765

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.301
2	C	-0.195
3	F	-0.095
4	F	-0.091
5	F	-0.091
6	F	-0.145
7	H	0.158
8	H	0.158

	x	y	z	Total
	-1.123	1.337	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	3.902	0.016	0.000
y	0.016	3.870	0.000
z	0.000	0.000	3.788

<r²>	131.289
(<r²>)^1/2	11.458

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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