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	hartrees
Energy at 0K	-476.451287
Energy at 298.15K	-476.455156
Nuclear repulsion energy	269.381019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2991	2964	15.91
2	A'	1436	1423	3.42
3	A'	1390	1378	17.35
4	A'	1250	1239	157.19
5	A'	1120	1109	291.60
6	A'	1071	1061	72.80
7	A'	812	804	18.34
8	A'	636	630	28.49
9	A'	525	520	6.83
10	A'	393	390	0.60
11	A'	207	205	2.96
12	A"	3052	3024	13.98
13	A"	1262	1250	98.72
14	A"	1154	1143	108.58
15	A"	934	925	77.50
16	A"	507	503	1.28
17	A"	336	333	1.01
18	A"	101	100	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	0.190	0.000
C2	-1.159	0.245	0.000
F3	0.847	1.463	0.000
F4	0.847	-0.443	1.094
F5	0.847	-0.443	-1.094
F6	-1.679	-1.040	0.000
H7	-1.491	0.779	0.904
H8	-1.491	0.779	-0.904

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5226	1.3623	1.3535	1.3535	2.3833	2.1443	2.1443
C2	1.5226		2.3476	2.3864	2.3864	1.3853	1.1012	1.1012
F3	1.3623	2.3476		2.1978	2.1978	3.5562	2.5985	2.5985
F4	1.3535	2.3864	2.1978		2.1870	2.8168	2.6448	3.3090
F5	1.3535	2.3864	2.1978	2.1870		2.8168	3.3090	2.6448
F6	2.3833	1.3853	3.5562	2.8168	2.8168		2.0392	2.0392
H7	2.1443	1.1012	2.5985	2.6448	3.3090	2.0392		1.8083
H8	2.1443	1.1012	2.5985	3.3090	2.6448	2.0392	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.994	C1	C2	H7	108.552
C1	C2	H8	108.552	C2	C1	F3	108.800
C2	C1	F4	112.009	C2	C1	F5	112.009
F3	C1	F4	108.045	F3	C1	F5	108.045
F4	C1	F5	107.786	F6	C2	H7	109.667
F6	C2	H8	109.667	H7	C2	H8	110.389

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

using model chemistry: PBEPBE/6-311G**

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	0.480
2	C	-0.012
3	F	-0.181
4	F	-0.168
5	F	-0.168
6	F	-0.221
7	H	0.134
8	H	0.134

	x	y	z	Total
	-1.186	1.426	0.000	1.855
CHELPG
AIM
ESP

	x	y	z
x	3.676	0.024	0.000
y	0.024	3.763	0.000
z	0.000	0.000	3.612

<r²>	135.682
(<r²>)^1/2	11.648

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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