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	hartrees
Energy at 0K	-573.671356
Energy at 298.15K	-573.675102
HF Energy	-573.671356
Nuclear repulsion energy	365.341949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3019	30.49
2	A'	1632	1476	2.17
3	A'	1469	1328	235.45
4	A'	1349	1220	227.25
5	A'	1261	1140	197.31
6	A'	957	866	62.49
7	A'	797	721	48.63
8	A'	636	575	19.50
9	A'	574	519	13.41
10	A'	396	358	0.16
11	A'	267	241	5.68
12	A"	1543	1395	23.85
13	A"	1386	1253	438.26
14	A"	1296	1172	158.03
15	A"	642	581	1.81
16	A"	459	415	1.73
17	A"	230	208	3.80
18	A"	82	74	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.597	0.000
C2	-0.594	0.745	0.000
F3	1.417	-0.451	0.000
F4	-0.229	-1.281	1.065
F5	-0.229	-1.281	-1.065
F6	-0.229	1.423	-1.078
F7	-0.229	1.423	1.078
H8	-1.664	0.612	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5197	1.3065	1.3124	1.3124	2.3168	2.3168	2.1542
C2	1.5197		2.3397	2.3175	2.3175	1.3254	1.3254	1.0783
F3	1.3065	2.3397		2.1293	2.1293	2.7178	2.7178	3.2593
F4	1.3124	2.3175	2.1293		2.1290	3.4507	2.7048	2.6028
F5	1.3124	2.3175	2.1293	2.1290		2.7048	3.4507	2.6028
F6	2.3168	1.3254	2.7178	3.4507	2.7048		2.1567	1.9700
F7	2.3168	1.3254	2.7178	2.7048	3.4507	2.1567		1.9700
H8	2.1542	1.0783	3.2593	2.6028	2.6028	1.9700	1.9700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.852	C1	C2	F7	108.852
C1	C2	H8	110.885	C2	C1	F3	111.540
C2	C1	F4	109.619	C2	C1	F5	109.619
F3	C1	F4	108.793	F3	C1	F5	108.793
F4	C1	F5	108.415	F6	C2	F7	108.903
F6	C2	H8	109.657	F7	C2	H8	109.657

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: HF/6-311G*

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	0.803
2	C	0.354
3	F	-0.260
4	F	-0.271
5	F	-0.271
6	F	-0.287
7	F	-0.287
8	H	0.219

	x	y	z	Total
	-1.729	-0.084	0.000	1.731
CHELPG
AIM
ESP

	x	y	z
x	3.015	0.061	0.000
y	0.061	2.937	0.000
z	0.000	0.000	3.129

<r²>	163.182
(<r²>)^1/2	12.774

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)