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	hartrees
Energy at 0K	-474.017582
Energy at 298.15K	-474.021490
Nuclear repulsion energy	268.218214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2981	10.55
2	A'	1563	1499	3.94
3	A'	1475	1415	2.39
4	A'	1317	1264	172.81
5	A'	1229	1179	200.28
6	A'	1113	1068	35.85
7	A'	829	795	11.55
8	A'	630	605	27.96
9	A'	522	501	15.11
10	A'	392	376	1.14
11	A'	197	189	3.80
12	A"	3157	3028	15.53
13	A"	1387	1331	104.38
14	A"	1221	1171	66.67
15	A"	1028	986	41.28
16	A"	504	483	4.75
17	A"	330	316	1.04
18	A"	117	112	6.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	0.186	0.000
C2	-1.142	0.258	0.000
F3	0.843	1.472	0.000
F4	0.843	-0.455	1.106
F5	0.843	-0.455	-1.106
F6	-1.686	-1.038	0.000
H7	-1.452	0.808	0.891
H8	-1.452	0.808	-0.891

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5060	1.3736	1.3656	1.3656	2.3864	2.1151	2.1151
C2	1.5060		2.3269	2.3814	2.3814	1.4059	1.0922	1.0922
F3	1.3736	2.3269		2.2221	2.2221	3.5638	2.5497	2.5497
F4	1.3656	2.3814	2.2221		2.2130	2.8216	2.6283	3.2941
F5	1.3656	2.3814	2.2221	2.2130		2.8216	3.2941	2.6283
F6	2.3864	1.4059	3.5638	2.8216	2.8216		2.0637	2.0637
H7	2.1151	1.0922	2.5497	2.6283	3.2941	2.0637		1.7818
H8	2.1151	1.0922	2.5497	3.2941	2.6283	2.0637	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.031	C1	C2	H7	107.925
C1	C2	H8	107.925	C2	C1	F3	107.723
C2	C1	F4	111.957	C2	C1	F5	111.957
F3	C1	F4	108.427	F3	C1	F5	108.427
F4	C1	F5	108.239	F6	C2	H7	110.779
F6	C2	H8	110.779	H7	C2	H8	109.311

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

using model chemistry: B3PW91/3-21G*

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	0.795
2	C	-0.180
3	F	-0.282
4	F	-0.273
5	F	-0.273
6	F	-0.280
7	H	0.247
8	H	0.247

	x	y	z	Total
	-1.222	1.600	0.000	2.013
CHELPG
AIM
ESP

	x	y	z
x	2.733	0.024	0.000
y	0.024	3.075	0.000
z	0.000	0.000	2.936

<r²>	136.068
(<r²>)^1/2	11.665

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

using model chemistry: B3PW91/3-21G*

States and conformations

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