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	hartrees
Energy at 0K	-2812.779556
Energy at 298.15K
HF Energy	-2812.779556
Nuclear repulsion energy	258.616332

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'	3151	3151	10.14	84.73	0.23	0.37
2	A'	1302	1302	76.05	2.14	0.23	0.38
3	A'	1133	1133	279.92	1.28	0.70	0.82
4	A'	719	719	122.14	10.97	0.21	0.35
5	A'	590	590	5.90	1.93	0.28	0.44
6	A'	324	324	0.33	5.00	0.30	0.47
7	A"	1376	1376	12.09	2.78	0.75	0.86
8	A"	1164	1164	217.65	1.46	0.75	0.86
9	A"	316	316	0.21	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	-0.913	0.000
H2	-1.507	-0.975	0.000
Br3	0.076	0.962	0.000
F4	0.076	-1.512	1.081
F5	0.076	-1.512	-1.081

	C1	H2	Br3	F4	F5
C1		1.0872	1.9397	1.3324	1.3324
H2	1.0872		2.5014	1.9907	1.9907
Br3	1.9397	2.5014		2.6994	2.6994
F4	1.3324	1.9907	2.6994		2.1630
F5	1.3324	1.9907	2.6994	2.1630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.134	H2	C1	F4	110.311
H2	C1	F5	110.311	Br3	C1	F4	109.778
Br3	C1	F5	109.778	F4	C1	F5	108.524

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.268
2	H	0.109
3	Br	-0.085
4	F	-0.146
5	F	-0.146

	x	y	z	Total
	-1.370	-0.081	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	4.213	0.426	0.000
y	0.426	6.349	0.000
z	0.000	0.000	4.326

<r²>	125.332
(<r²>)^1/2	11.195

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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