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	hartrees
Energy at 0K	-469.898911
Energy at 298.15K	-469.902160
Nuclear repulsion energy	259.806301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2872	7.26
2	A'	1635	1447	0.65
3	A'	1474	1305	7.39
4	A'	1303	1154	108.13
5	A'	1217	1077	13.34
6	A'	1187	1051	92.47
7	A'	810	717	0.17
8	A'	603	534	15.51
9	A'	482	427	5.86
10	A'	359	318	0.98
11	A'	180	159	0.69
12	A"	3350	2964	6.02
13	A"	1388	1229	93.52
14	A"	1256	1111	20.34
15	A"	983	870	8.86
16	A"	470	416	2.33
17	A"	300	265	0.40
18	A"	33	30	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.397	0.203	0.000
C2	-1.229	0.224	0.000
F3	0.886	1.516	0.000
F4	0.886	-0.452	1.134
F5	0.886	-0.452	-1.134
F6	-1.758	-1.072	0.000
H7	-1.554	0.794	0.904
H8	-1.554	0.794	-0.904

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.6255	1.4006	1.3986	1.3986	2.5035	2.2295	2.2295
C2	1.6255		2.4782	2.4932	2.4932	1.3997	1.1170	1.1170
F3	1.4006	2.4782		2.2716	2.2716	3.6994	2.7004	2.7004
F4	1.3986	2.4932	2.2716		2.2682	2.9425	2.7495	3.4147
F5	1.3986	2.4932	2.2716	2.2682		2.9425	3.4147	2.7495
F6	2.5035	1.3997	3.6994	2.9425	2.9425		2.0834	2.0834
H7	2.2295	1.1170	2.7004	2.7495	3.4147	2.0834		1.8079
H8	2.2295	1.1170	2.7004	3.4147	2.7495	2.0834	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.476	C1	C2	H7	107.309
C1	C2	H8	107.309	C2	C1	F3	109.736
C2	C1	F4	110.841	C2	C1	F5	110.841
F3	C1	F4	108.490	F3	C1	F5	108.490
F4	C1	F5	108.373	F6	C2	H7	111.252
F6	C2	H8	111.252	H7	C2	H8	108.042

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

using model chemistry: B3PW91/STO-3G

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	0.276
2	C	-0.065
3	F	-0.099
4	F	-0.096
5	F	-0.096
6	F	-0.089
7	H	0.085
8	H	0.085

	x	y	z	Total
	-0.675	0.799	0.000	1.046
CHELPG
AIM
ESP

	x	y	z
x	2.108	0.132	0.000
y	0.132	2.276	0.000
z	0.000	0.000	2.019

<r²>	142.722
(<r²>)^1/2	11.947

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

using model chemistry: B3PW91/STO-3G

States and conformations

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