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	hartrees
Energy at 0K	-2812.626142
Energy at 298.15K
HF Energy	-2812.626142
Nuclear repulsion energy	257.918199

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'	3153	3011	12.04	86.42	0.25	0.40
2	A'	1318	1258	101.51	2.47	0.54	0.70
3	A'	1131	1080	307.82	2.01	0.57	0.72
4	A'	723	690	129.99	11.95	0.31	0.47
5	A'	594	567	6.63	1.94	0.38	0.55
6	A'	327	312	0.29	5.40	0.40	0.57
7	A"	1394	1331	18.25	4.66	0.75	0.86
8	A"	1156	1104	247.27	1.67	0.75	0.86
9	A"	319	305	0.39	2.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.917	0.000
H2	-1.508	-0.983	0.000
Br3	0.076	0.965	0.000
F4	0.076	-1.516	1.084
F5	0.076	-1.516	-1.084

	C1	H2	Br3	F4	F5
C1		1.0883	1.9465	1.3346	1.3346
H2	1.0883		2.5107	1.9922	1.9922
Br3	1.9465	2.5107		2.7071	2.7071
F4	1.3346	1.9922	2.7071		2.1673
F5	1.3346	1.9922	2.7071	2.1673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.300	H2	C1	F4	110.203
H2	C1	F5	110.203	Br3	C1	F4	109.777
Br3	C1	F5	109.777	F4	C1	F5	108.576

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

using model chemistry: wB97X-D/TZVP

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	0.132
3	Br	-0.084
4	F	-0.152
5	F	-0.152

	x	y	z	Total
	-1.496	0.044	0.000	1.497
CHELPG
AIM
ESP

	x	y	z
x	3.565	0.507	0.000
y	0.507	6.004	0.000
z	0.000	0.000	3.600

<r²>	126.086
(<r²>)^1/2	11.229

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

using model chemistry: wB97X-D/TZVP

States and conformations

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