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	hartrees
Energy at 0K	-2811.930782
Energy at 298.15K
HF Energy	-2811.930782
Nuclear repulsion energy	254.754109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3064	3045	6.49	96.77	0.22	0.37
2	A'	1213	1206	55.63	3.04	0.15	0.26
3	A'	1042	1035	259.32	1.10	0.51	0.68
4	A'	674	670	123.73	12.38	0.12	0.21
5	A'	545	542	4.70	2.55	0.18	0.30
6	A'	302	300	0.62	5.35	0.25	0.40
7	A"	1274	1266	4.72	3.12	0.75	0.86
8	A"	1056	1049	218.42	1.97	0.75	0.86
9	A"	296	295	0.07	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	-0.920	0.000
H2	-1.535	-0.992	0.000
Br3	0.078	0.974	0.000
F4	0.078	-1.531	1.103
F5	0.078	-1.531	-1.103

	C1	H2	Br3	F4	F5
C1		1.1042	1.9614	1.3608	1.3608
H2	1.1042		2.5429	2.0272	2.0272
Br3	1.9614	2.5429		2.7370	2.7370
F4	1.3608	2.0272	2.7370		2.2059
F5	1.3608	2.0272	2.7370	2.2059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.857	H2	C1	F4	110.218
H2	C1	F5	110.218	Br3	C1	F4	109.621
Br3	C1	F5	109.621	F4	C1	F5	108.296

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: PBEPBEultrafine/aug-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	0.654
2	H	-0.252
3	Br	0.205
4	F	-0.304
5	F	-0.304

	x	y	z	Total
	-1.361	-0.021	0.000	1.361
CHELPG
AIM
ESP

	x	y	z
x	5.054	0.378	0.000
y	0.378	7.315	0.000
z	0.000	0.000	5.262

<r²>	128.694
(<r²>)^1/2	11.344

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)