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	hartrees
Energy at 0K	-476.788705
Energy at 298.15K	-476.792760
HF Energy	-476.788705
Nuclear repulsion energy	272.474368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2956	13.90
2	A'	1502	1436	4.74
3	A'	1460	1397	26.02
4	A'	1318	1261	168.69
5	A'	1201	1149	298.08
6	A'	1129	1080	97.28
7	A'	853	816	18.17
8	A'	670	641	34.44
9	A'	553	529	8.99
10	A'	414	396	0.71
11	A'	220	211	3.47
12	A"	3157	3019	12.19
13	A"	1325	1268	141.44
14	A"	1218	1165	97.41
15	A"	986	943	70.41
16	A"	536	513	2.27
17	A"	356	340	1.20
18	A"	106	101	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.365	0.194	0.000
C2	-1.155	0.234	0.000
F3	0.837	1.448	0.000
F4	0.837	-0.432	1.079
F5	0.837	-0.432	-1.079
F6	-1.654	-1.040	0.000
H7	-1.489	0.762	0.896
H8	-1.489	0.762	-0.896

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5201	1.3406	1.3335	1.3335	2.3661	2.1363	2.1363
C2	1.5201		2.3326	2.3613	2.3613	1.3688	1.0922	1.0922
F3	1.3406	2.3326		2.1674	2.1674	3.5211	2.5859	2.5859
F4	1.3335	2.3613	2.1674		2.1581	2.7824	2.6214	3.2769
F5	1.3335	2.3613	2.1674	2.1581		2.7824	3.2769	2.6214
F6	2.3661	1.3688	3.5211	2.7824	2.7824		2.0190	2.0190
H7	2.1363	1.0922	2.5859	2.6214	3.2769	2.0190		1.7917
H8	2.1363	1.0922	2.5859	3.2769	2.6214	2.0190	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.862	C1	C2	H7	108.622
C1	C2	H8	108.622	C2	C1	F3	109.095
C2	C1	F4	111.514	C2	C1	F5	111.514
F3	C1	F4	108.292	F3	C1	F5	108.292
F4	C1	F5	108.028	F6	C2	H7	109.746
F6	C2	H8	109.746	H7	C2	H8	110.218

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

using model chemistry: wB97X-D/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	0.556
2	C	0.021
3	F	-0.208
4	F	-0.195
5	F	-0.195
6	F	-0.248
7	H	0.135
8	H	0.135

	x	y	z	Total
	-1.302	1.559	0.000	2.031
CHELPG
AIM
ESP

	x	y	z
x	3.398	0.016	0.000
y	0.016	3.516	0.000
z	0.000	0.000	3.391

<r²>	133.127
(<r²>)^1/2	11.538

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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