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	hartrees
Energy at 0K	-2812.035523
Energy at 298.15K
HF Energy	-2812.035523
Nuclear repulsion energy	258.134084

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'	3161	3036	17.34	84.07	0.25	0.40
2	A'	1302	1250	99.79	3.14	0.57	0.73
3	A'	1135	1090	301.88	1.49	0.57	0.72
4	A'	716	687	131.01	11.41	0.29	0.44
5	A'	590	566	7.27	2.08	0.40	0.57
6	A'	321	308	0.64	5.27	0.36	0.52
7	A"	1388	1333	23.88	4.95	0.75	0.86
8	A"	1171	1125	230.50	2.15	0.75	0.86
9	A"	317	304	0.45	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.917	0.000
H2	-1.510	-0.979	0.000
Br3	0.076	0.964	0.000
F4	0.076	-1.513	1.083
F5	0.076	-1.513	-1.083

	C1	H2	Br3	F4	F5
C1		1.0887	1.9460	1.3336	1.3336
H2	1.0887		2.5082	1.9939	1.9939
Br3	1.9460	2.5082		2.7035	2.7035
F4	1.3336	1.9939	2.7035		2.1669
F5	1.3336	1.9939	2.7035	2.1669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.131	H2	C1	F4	110.391
H2	C1	F5	110.391	Br3	C1	F4	109.626
Br3	C1	F5	109.626	F4	C1	F5	108.665

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

using model chemistry: HSEh1PBE/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	0.257
2	H	0.155
3	Br	-0.053
4	F	-0.180
5	F	-0.180

	x	y	z	Total
	-1.467	-0.129	0.000	1.473
CHELPG
AIM
ESP

	x	y	z
x	3.125	0.541	0.000
y	0.541	5.633	0.000
z	0.000	0.000	3.161

<r²>	125.699
(<r²>)^1/2	11.212

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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