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	hartrees
Energy at 0K	-476.794071
Energy at 298.15K	-476.798099
Nuclear repulsion energy	272.326590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	2950	14.79
2	A'	1486	1429	5.73
3	A'	1441	1386	18.60
4	A'	1301	1251	153.46
5	A'	1185	1140	278.66
6	A'	1127	1084	84.73
7	A'	849	816	14.54
8	A'	665	640	30.34
9	A'	547	526	7.52
10	A'	409	393	0.61
11	A'	216	208	2.83
12	A"	3129	3009	10.07
13	A"	1313	1262	120.28
14	A"	1202	1156	103.10
15	A"	976	938	60.51
16	A"	531	511	1.60
17	A"	348	335	1.21
18	A"	109	105	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	0.189	0.000
C2	-1.153	0.240	0.000
F3	0.840	1.445	0.000
F4	0.840	-0.436	1.080
F5	0.840	-0.436	-1.080
F6	-1.662	-1.030	0.000
H7	-1.484	0.769	0.895
H8	-1.484	0.769	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5162	1.3434	1.3364	1.3364	2.3631	2.1324	2.1324
C2	1.5162		2.3288	2.3656	2.3656	1.3681	1.0914	1.0914
F3	1.3434	2.3288		2.1692	2.1692	3.5191	2.5805	2.5805
F4	1.3364	2.3656	2.1692		2.1600	2.7891	2.6248	3.2798
F5	1.3364	2.3656	2.1692	2.1600		2.7891	3.2798	2.6248
F6	2.3631	1.3681	3.5191	2.7891	2.7891		2.0175	2.0175
H7	2.1324	1.0914	2.5805	2.6248	3.2798	2.0175		1.7904
H8	2.1324	1.0914	2.5805	3.2798	2.6248	2.0175	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.925	C1	C2	H7	108.629
C1	C2	H8	108.629	C2	C1	F3	108.908
C2	C1	F4	111.898	C2	C1	F5	111.898
F3	C1	F4	108.085	F3	C1	F5	108.085
F4	C1	F5	107.828	F6	C2	H7	109.710
F6	C2	H8	109.710	H7	C2	H8	110.216

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

using model chemistry: B3PW91/cc-pVTZ

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	0.462
2	C	0.093
3	F	-0.166
4	F	-0.156
5	F	-0.156
6	F	-0.208
7	H	0.067
8	H	0.067

	x	y	z	Total
	-1.259	1.464	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	3.973	0.049	0.000
y	0.049	4.019	0.000
z	0.000	0.000	3.840

<r²>	133.243
(<r²>)^1/2	11.543

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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