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	hartrees
Energy at 0K	-469.555396
Energy at 298.15K	-469.558434
Nuclear repulsion energy	257.272648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2851	14.45
2	A'	1592	1454	0.63
3	A'	1420	1297	9.77
4	A'	1250	1142	115.79
5	A'	1180	1078	23.79
6	A'	1114	1018	88.31
7	A'	767	701	0.44
8	A'	580	530	11.98
9	A'	460	420	4.02
10	A'	340	311	0.76
11	A'	167	152	0.49
12	A"	3218	2940	14.00
13	A"	1336	1220	93.63
14	A"	1218	1113	26.85
15	A"	942	861	9.88
16	A"	451	412	1.41
17	A"	281	257	0.31
18	A"	11	10	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	0.202	0.000
C2	-1.243	0.225	0.000
F3	0.897	1.528	0.000
F4	0.897	-0.460	1.145
F5	0.897	-0.460	-1.145
F6	-1.786	-1.071	0.000
H7	-1.563	0.806	0.910
H8	-1.563	0.806	-0.910

	C1	C2	F3	F4	F5	F6	H7	H8
C1		1.6502	1.4132	1.4106	1.4106	2.5354	2.2526	2.2526
C2	1.6502		2.5053	2.5218	2.5218	1.4048	1.1264	1.1264
F3	1.4132	2.5053		2.2944	2.2944	3.7348	2.7203	2.7203
F4	1.4106	2.5218	2.2944		2.2899	2.9797	2.7765	3.4465
F5	1.4106	2.5218	2.2944	2.2899		2.9797	3.4465	2.7765
F6	2.5354	1.4048	3.7348	2.9797	2.9797		2.0979	2.0979
H7	2.2526	1.1264	2.7203	2.7765	3.4465	2.0979		1.8208
H8	2.2526	1.1264	2.7203	3.4465	2.7765	2.0979	1.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.931	C1	C2	H7	106.921
C1	C2	H8	106.921	C2	C1	F3	109.490
C2	C1	F4	110.710	C2	C1	F5	110.710
F3	C1	F4	108.682	F3	C1	F5	108.682
F4	C1	F5	108.515	F6	C2	H7	111.480
F6	C2	H8	111.480	H7	C2	H8	107.843

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

using model chemistry: PBEPBE/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	0.220
2	C	-0.078
3	F	-0.078
4	F	-0.075
5	F	-0.075
6	F	-0.070
7	H	0.078
8	H	0.078

	x	y	z	Total
	-0.525	0.669	0.000	0.850
CHELPG
AIM
ESP

	x	y	z
x	2.274	0.162	0.000
y	0.162	2.403	0.000
z	0.000	0.000	2.117

<r²>	145.243
(<r²>)^1/2	12.052

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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