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	hartrees
Energy at 0K	-476.329547
Energy at 298.15K	-476.333417
Nuclear repulsion energy	270.796720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2975	2944	18.43
2	A'	1444	1429	2.60
3	A'	1392	1378	12.11
4	A'	1255	1242	140.91
5	A'	1155	1144	247.26
6	A'	1103	1092	50.42
7	A'	823	815	11.03
8	A'	642	635	24.20
9	A'	530	525	6.04
10	A'	395	391	0.50
11	A'	202	200	2.12
12	A"	3033	3002	18.47
13	A"	1271	1258	102.44
14	A"	1167	1155	75.25
15	A"	948	938	52.14
16	A"	511	506	1.16
17	A"	334	330	0.86
18	A"	98	97	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.363	0.196	0.000
C2	-1.164	0.235	0.000
F3	0.839	1.461	0.000
F4	0.839	-0.436	1.089
F5	0.839	-0.436	-1.089
F6	-1.651	-1.048	0.000
H7	-1.502	0.774	0.902
H8	-1.502	0.774	-0.902

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5275	1.3520	1.3456	1.3456	2.3669	2.1518	2.1518
C2	1.5275		2.3482	2.3764	2.3764	1.3722	1.1044	1.1044
F3	1.3520	2.3482		2.1874	2.1874	3.5346	2.6018	2.6018
F4	1.3456	2.3764	2.1874		2.1770	2.7854	2.6425	3.3034
F5	1.3456	2.3764	2.1874	2.1770		2.7854	3.3034	2.6425
F6	2.3669	1.3722	3.5346	2.7854	2.7854		2.0385	2.0385
H7	2.1518	1.1044	2.6018	2.6425	3.3034	2.0385		1.8048
H8	2.1518	1.1044	2.6018	3.3034	2.6425	2.0385	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.307	C1	C2	H7	108.621
C1	C2	H8	108.621	C2	C1	F3	109.123
C2	C1	F4	111.450	C2	C1	F5	111.450
F3	C1	F4	108.368	F3	C1	F5	108.368
F4	C1	F5	107.985	F6	C2	H7	110.326
F6	C2	H8	110.326	H7	C2	H8	109.599

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

using model chemistry: PBEPBE/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	0.173
2	C	-0.217
3	F	-0.050
4	F	-0.045
5	F	-0.045
6	F	-0.097
7	H	0.140
8	H	0.140

	x	y	z	Total
	-1.041	1.226	0.000	1.609
CHELPG
AIM
ESP

	x	y	z
x	4.136	0.022	0.000
y	0.022	4.086	0.000
z	0.000	0.000	3.981

<r²>	133.807
(<r²>)^1/2	11.567

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

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

States and conformations

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