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	hartrees
Energy at 0K	-2811.265492
Energy at 298.15K
HF Energy	-2811.265492
Nuclear repulsion energy	254.238820

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'	3084	3084	24.91	89.50	0.27	0.42
2	A'	1259	1259	90.38	3.67	0.71	0.83
3	A'	1094	1094	261.97	1.54	0.17	0.29
4	A'	667	667	125.14	9.99	0.26	0.41
5	A'	558	558	8.95	2.36	0.30	0.46
6	A'	291	291	2.61	5.79	0.31	0.48
7	A"	1356	1356	26.13	5.25	0.75	0.86
8	A"	1136	1136	195.51	2.25	0.75	0.86
9	A"	300	300	0.32	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.942	0.000
H2	-1.522	-0.986	0.000
Br3	0.077	0.980	0.000
F4	0.077	-1.536	1.098
F5	0.077	-1.536	-1.098

	C1	H2	Br3	F4	F5
C1		1.0951	1.9870	1.3470	1.3470
H2	1.0951		2.5341	2.0166	2.0166
Br3	1.9870	2.5341		2.7454	2.7454
F4	1.3470	2.0166	2.7454		2.1962
F5	1.3470	2.0166	2.7454	2.1962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.022	H2	C1	F4	110.919
H2	C1	F5	110.919	Br3	C1	F4	109.358
Br3	C1	F5	109.358	F4	C1	F5	109.220

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

using model chemistry: B97D3/6-31G**

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	0.436
2	H	0.143
3	Br	-0.132
4	F	-0.224
5	F	-0.224

	x	y	z	Total
	-1.311	-0.478	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	3.563	0.495	0.000
y	0.495	5.894	0.000
z	0.000	0.000	3.606

<r²>	128.466
(<r²>)^1/2	11.334

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

using model chemistry: B97D3/6-31G**

States and conformations

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