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	hartrees
Energy at 0K	-476.738890
Energy at 298.15K	-476.742798
HF Energy	-476.738890
Nuclear repulsion energy	269.188631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3014	2970	17.15
2	A'	1462	1441	3.26
3	A'	1408	1388	5.96
4	A'	1241	1223	161.08
5	A'	1102	1086	295.69
6	A'	1059	1044	103.03
7	A'	802	791	19.09
8	A'	641	632	30.36
9	A'	529	521	6.29
10	A'	396	391	0.58
11	A'	217	214	3.20
12	A"	3075	3031	13.52
13	A"	1275	1257	72.87
14	A"	1155	1138	138.04
15	A"	939	926	99.26
16	A"	516	509	0.80
17	A"	342	337	1.22
18	A"	104	103	5.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.367	0.187	0.000
C2	-1.162	0.246	0.000
F3	0.851	1.459	0.000
F4	0.851	-0.444	1.093
F5	0.851	-0.444	-1.093
F6	-1.692	-1.032	0.000
H7	-1.490	0.777	0.901
H8	-1.490	0.777	-0.901

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5306	1.3611	1.3521	1.3521	2.3938	2.1469	2.1469
C2	1.5306		2.3505	2.3927	2.3927	1.3842	1.0956	1.0956
F3	1.3611	2.3505		2.1955	2.1955	3.5607	2.5996	2.5996
F4	1.3521	2.3927	2.1955		2.1865	2.8303	2.6477	3.3088
F5	1.3521	2.3927	2.1955	2.1865		2.8303	3.3088	2.6477
F6	2.3938	1.3842	3.5607	2.8303	2.8303		2.0312	2.0312
H7	2.1469	1.0956	2.5996	2.6477	3.3088	2.0312		1.8011
H8	2.1469	1.0956	2.5996	3.3088	2.6477	2.0312	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.323	C1	C2	H7	108.532
C1	C2	H8	108.532	C2	C1	F3	108.607
C2	C1	F4	112.053	C2	C1	F5	112.053
F3	C1	F4	108.033	F3	C1	F5	108.033
F4	C1	F5	107.910	F6	C2	H7	109.438
F6	C2	H8	109.438	H7	C2	H8	110.564

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

using model chemistry: B97D3/TZVP

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	0.359
2	C	-0.006
3	F	-0.144
4	F	-0.132
5	F	-0.132
6	F	-0.198
7	H	0.127
8	H	0.127

	x	y	z	Total
	-1.325	1.565	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	4.037	0.066	0.000
y	0.066	4.161	0.000
z	0.000	0.000	3.963

<r²>	136.369
(<r²>)^1/2	11.678

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

using model chemistry: B97D3/TZVP

States and conformations

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