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	hartrees
Energy at 0K	-2811.932063
Energy at 298.15K
HF Energy	-2811.932063
Nuclear repulsion energy	254.765365

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	3064	6.62	96.97	0.22	0.36
2	A'	1217	1217	55.79	3.81	0.13	0.23
3	A'	1043	1043	258.93	0.69	0.65	0.78
4	A'	675	675	124.20	13.59	0.09	0.17
5	A'	547	547	4.64	2.74	0.16	0.27
6	A'	302	302	0.71	5.66	0.22	0.36
7	A"	1277	1277	5.05	3.22	0.75	0.86
8	A"	1057	1057	218.04	1.78	0.75	0.86
9	A"	297	297	0.07	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	-0.921	0.000
H2	-1.534	-0.993	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		1.1037	1.9623	1.3598	1.3598
H2	1.1037		2.5431	2.0258	2.0258
Br3	1.9623	2.5431		2.7369	2.7369
F4	1.3598	2.0258	2.7369		2.2053
F5	1.3598	2.0258	2.7369	2.2053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.841	H2	C1	F4	110.205
H2	C1	F5	110.205	Br3	C1	F4	109.610
Br3	C1	F5	109.610	F4	C1	F5	108.359

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

using model chemistry: PBEPBEultrafine/daug-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	1.009
2	H	-0.298
3	Br	0.321
4	F	-0.516
5	F	-0.516

	x	y	z	Total
	-1.346	-0.028	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	5.355	0.343	0.000
y	0.343	7.471	0.000
z	0.000	0.000	5.563

<r²>	128.678
(<r²>)^1/2	11.344

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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