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	hartrees
Energy at 0K	-476.386862
Energy at 298.15K	-476.390871
HF Energy	-476.082113
Nuclear repulsion energy	271.675757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2966	14.46
2	A'	1553	1474	4.06
3	A'	1492	1417	14.80
4	A'	1342	1274	152.51
5	A'	1229	1167	261.98
6	A'	1135	1077	75.44
7	A'	857	813	17.45
8	A'	664	630	30.33
9	A'	546	518	9.02
10	A'	410	389	0.70
11	A'	214	203	3.08
12	A"	3187	3025	17.45
13	A"	1353	1284	134.77
14	A"	1237	1174	65.58
15	A"	1012	960	62.38
16	A"	527	501	2.37
17	A"	354	336	1.20
18	A"	108	102	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	0.195	0.000
C2	-1.155	0.240	0.000
F3	0.835	1.458	0.000
F4	0.835	-0.434	1.087
F5	0.835	-0.434	-1.087
F6	-1.641	-1.050	0.000
H7	-1.494	0.765	0.895
H8	-1.494	0.765	-0.895

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5129	1.3505	1.3430	1.3430	2.3546	2.1341	2.1341
C2	1.5129		2.3330	2.3648	2.3648	1.3781	1.0917	1.0917
F3	1.3505	2.3330		2.1817	2.1817	3.5242	2.5896	2.5896
F4	1.3430	2.3648	2.1817		2.1731	2.7733	2.6261	3.2843
F5	1.3430	2.3648	2.1817	2.1731		2.7733	3.2843	2.6261
F6	2.3546	1.3781	3.5242	2.7733	2.7733		2.0284	2.0284
H7	2.1341	1.0917	2.5896	2.6261	3.2843	2.0284		1.7902
H8	2.1341	1.0917	2.5896	3.2843	2.6261	2.0284	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.976	C1	C2	H7	108.961
C1	C2	H8	108.961	C2	C1	F3	108.998
C2	C1	F4	111.662	C2	C1	F5	111.662
F3	C1	F4	108.196	F3	C1	F5	108.196
F4	C1	F5	108.010	F6	C2	H7	109.883
F6	C2	H8	109.883	H7	C2	H8	110.150

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

using model chemistry: B2PLYP/6-31G*

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	0.903
2	C	-0.016
3	F	-0.313
4	F	-0.301
5	F	-0.301
6	F	-0.333
7	H	0.181
8	H	0.181

	x	y	z
x	3.392	0.011	0.000
y	0.011	3.517	0.000
z	0.000	0.000	3.436

<r²>	133.173
(<r²>)^1/2	11.540

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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