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	hartrees
Energy at 0K	-474.180931
Energy at 298.15K	-474.184813
Nuclear repulsion energy	267.834390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2983	11.51
2	A'	1568	1509	3.29
3	A'	1477	1421	1.17
4	A'	1305	1256	166.44
5	A'	1218	1171	201.60
6	A'	1100	1058	33.74
7	A'	823	792	11.59
8	A'	626	602	27.41
9	A'	520	500	14.86
10	A'	389	374	1.07
11	A'	194	187	3.84
12	A"	3145	3025	17.61
13	A"	1381	1328	97.55
14	A"	1215	1169	64.16
15	A"	1026	987	46.97
16	A"	502	483	4.85
17	A"	328	316	0.81
18	A"	113	109	5.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	0.188	0.000
C2	-1.144	0.257	0.000
F3	0.842	1.478	0.000
F4	0.842	-0.454	1.109
F5	0.842	-0.454	-1.109
F6	-1.682	-1.046	0.000
H7	-1.456	0.805	0.891
H8	-1.456	0.805	-0.891

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.5078	1.3762	1.3683	1.3683	2.3877	2.1168	2.1168
C2	1.5078		2.3316	2.3835	2.3835	1.4093	1.0916	1.0916
F3	1.3762	2.3316		2.2270	2.2270	3.5694	2.5551	2.5551
F4	1.3683	2.3835	2.2270		2.2179	2.8202	2.6300	3.2966
F5	1.3683	2.3835	2.2270	2.2179		2.8202	3.2966	2.6300
F6	2.3877	1.4093	3.5694	2.8202	2.8202		2.0666	2.0666
H7	2.1168	1.0916	2.5551	2.6300	3.2966	2.0666		1.7812
H8	2.1168	1.0916	2.5551	3.2966	2.6300	2.0666	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.826	C1	C2	H7	107.974
C1	C2	H8	107.974	C2	C1	F3	107.806
C2	C1	F4	111.841	C2	C1	F5	111.841
F3	C1	F4	108.480	F3	C1	F5	108.480
F4	C1	F5	108.290	F6	C2	H7	110.815
F6	C2	H8	110.815	H7	C2	H8	109.348

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

using model chemistry: B3LYP/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	0.788
2	C	-0.141
3	F	-0.279
4	F	-0.270
5	F	-0.270
6	F	-0.278
7	H	0.225
8	H	0.225

	x	y	z	Total
	-1.198	1.561	0.000	1.968
CHELPG
AIM
ESP

	x	y	z
x	2.738	0.026	0.000
y	0.026	3.091	0.000
z	0.000	0.000	2.941

<r²>	136.330
(<r²>)^1/2	11.676

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

using model chemistry: B3LYP/3-21G*

States and conformations

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