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	hartrees
Energy at 0K	-2811.905226
Energy at 298.15K
HF Energy	-2811.697689
Nuclear repulsion energy	256.673226

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'	3166	3032	20.06	92.48	0.24	0.39
2	A'	1292	1238	103.03	3.09	0.58	0.74
3	A'	1124	1076	283.29	1.72	0.50	0.66
4	A'	707	678	124.61	11.88	0.29	0.45
5	A'	581	556	7.14	2.24	0.36	0.53
6	A'	316	303	0.71	5.39	0.35	0.52
7	A"	1379	1320	29.80	4.66	0.75	0.86
8	A"	1170	1121	214.13	2.49	0.75	0.86
9	A"	313	300	0.47	2.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.922	0.000
H2	-1.521	-0.981	0.000
Br3	0.077	0.969	0.000
F4	0.077	-1.522	1.090
F5	0.077	-1.522	-1.090

	C1	H2	Br3	F4	F5
C1		1.0966	1.9565	1.3417	1.3417
H2	1.0966		2.5206	2.0081	2.0081
Br3	1.9565	2.5206		2.7186	2.7186
F4	1.3417	2.0081	2.7186		2.1801
F5	1.3417	2.0081	2.7186	2.1801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.956	H2	C1	F4	110.487
H2	C1	F5	110.487	Br3	C1	F4	109.615
Br3	C1	F5	109.615	F4	C1	F5	108.671

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

using model chemistry: B2PLYP/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	0.351
2	H	0.071
3	Br	-0.085
4	F	-0.169
5	F	-0.169

	x	y	z	Total
	-1.401	-0.144	0.000	1.408
CHELPG
AIM
ESP

	x	y	z
x	3.035	0.532	-0.000
y	0.532	5.448	0.001
z	-0.000	0.001	3.051

<r²>	126.794
(<r²>)^1/2	11.260

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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