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	hartrees
Energy at 0K	-2812.544903
Energy at 298.15K
HF Energy	-2812.544903
Nuclear repulsion energy	255.693821

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'	3125	3031	19.02	95.21	0.25	0.40
2	A'	1267	1229	93.80	3.09	0.60	0.75
3	A'	1116	1082	286.79	1.54	0.46	0.63
4	A'	689	668	125.58	11.61	0.29	0.45
5	A'	577	560	7.21	2.23	0.36	0.53
6	A'	307	298	1.28	5.55	0.34	0.51
7	A"	1361	1320	29.99	4.81	0.75	0.86
8	A"	1156	1122	213.92	2.54	0.75	0.86
9	A"	307	298	0.42	2.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.931	0.000
H2	-1.524	-0.985	0.000
Br3	0.077	0.974	0.000
F4	0.077	-1.529	1.090
F5	0.077	-1.529	-1.090

	C1	H2	Br3	F4	F5
C1		1.0985	1.9704	1.3418	1.3418
H2	1.0985		2.5300	2.0117	2.0117
Br3	1.9704	2.5300		2.7304	2.7304
F4	1.3418	2.0117	2.7304		2.1808
F5	1.3418	2.0117	2.7304	2.1808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.637	H2	C1	F4	110.654
H2	C1	F5	110.654	Br3	C1	F4	109.584
Br3	C1	F5	109.584	F4	C1	F5	108.713

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

using model chemistry: B3LYPultrafine/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	0.322
2	H	0.068
3	Br	-0.087
4	F	-0.152
5	F	-0.152

	x	y	z	Total
	-1.379	-0.211	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	3.079	0.548	0.000
y	0.548	5.563	0.000
z	0.000	0.000	3.084

<r²>	127.565
(<r²>)^1/2	11.294

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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