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	hartrees
Energy at 0K	-575.977031
Energy at 298.15K	-575.980139
HF Energy	-575.977031
Nuclear repulsion energy	353.420180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2983	2988	32.73
2	A'	1360	1363	0.10
3	A'	1240	1242	146.81
4	A'	1124	1125	192.43
5	A'	1077	1079	134.97
6	A'	815	816	48.24
7	A'	678	679	27.82
8	A'	544	545	11.41
9	A'	489	490	5.39
10	A'	340	341	0.04
11	A'	229	229	3.34
12	A"	1311	1313	12.35
13	A"	1139	1141	363.85
14	A"	1072	1073	95.23
15	A"	544	545	0.23
16	A"	388	388	0.63
17	A"	195	195	2.36
18	A"	53	53	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.608	0.000
C2	-0.609	0.759	0.000
F3	1.470	-0.460	0.000
F4	-0.239	-1.321	1.105
F5	-0.239	-1.321	-1.105
F6	-0.239	1.466	-1.117
F7	-0.239	1.466	1.117
H8	-1.711	0.612	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5502	1.3561	1.3633	1.3633	2.3831	2.3831	2.2017
C2	1.5502		2.4108	2.3837	2.3837	1.3731	1.3731	1.1110
F3	1.3561	2.4108		2.2093	2.2093	2.8074	2.8074	3.3569
F4	1.3633	2.3837	2.2093		2.2090	3.5640	2.7867	2.6687
F5	1.3633	2.3837	2.2093	2.2090		2.7867	3.5640	2.6687
F6	2.3831	1.3731	2.8074	3.5640	2.7867		2.2347	2.0354
F7	2.3831	1.3731	2.8074	2.7867	3.5640	2.2347		2.0354
H8	2.2017	1.1110	3.3569	2.6687	2.6687	2.0354	2.0354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.068	C1	C2	F7	109.068
C1	C2	H8	110.567	C2	C1	F3	111.925
C2	C1	F4	109.638	C2	C1	F5	109.638
F3	C1	F4	108.665	F3	C1	F5	108.665
F4	C1	F5	108.228	F6	C2	F7	108.919
F6	C2	H8	109.596	F7	C2	H8	109.596

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: BLYP/cc-pVDZ

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	0.359
2	C	0.330
3	F	-0.123
4	F	-0.134
5	F	-0.134
6	F	-0.158
7	F	-0.158
8	H	0.018

	x	y	z	Total
	-1.302	-0.045	0.000	1.303
CHELPG
AIM
ESP

	x	y	z
x	3.559	0.036	0.000
y	0.036	3.529	0.000
z	0.000	0.000	3.690

<r²>	171.957
(<r²>)^1/2	13.113

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)