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	hartrees
Energy at 0K	-2809.952321
Energy at 298.15K
HF Energy	-2809.952321
Nuclear repulsion energy	256.337874

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'	3155	3025	19.71	89.88	0.26	0.42
2	A'	1293	1240	96.72	3.56	0.69	0.82
3	A'	1123	1076	265.05	1.49	0.27	0.43
4	A'	691	662	127.39	11.08	0.25	0.40
5	A'	564	541	8.07	2.09	0.33	0.50
6	A'	304	291	1.10	5.26	0.32	0.49
7	A"	1385	1328	26.11	4.97	0.75	0.86
8	A"	1169	1121	192.81	2.23	0.75	0.86
9	A"	303	291	0.47	1.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	-0.926	0.000
H2	-1.518	-0.978	0.000
Br3	0.077	0.969	0.000
F4	0.077	-1.522	1.093
F5	0.077	-1.522	-1.093

	C1	H2	Br3	F4	F5
C1		1.0890	1.9625	1.3438	1.3438
H2	1.0890		2.5170	2.0084	2.0084
Br3	1.9625	2.5170		2.7203	2.7203
F4	1.3438	2.0084	2.7203		2.1858
F5	1.3438	2.0084	2.7203	2.1858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.679	H2	C1	F4	110.854
H2	C1	F5	110.854	Br3	C1	F4	109.294
Br3	C1	F5	109.294	F4	C1	F5	108.836

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

using model chemistry: TPSSh/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	0.440
2	H	0.160
3	Br	-0.127
4	F	-0.236
5	F	-0.236

	x	y	z	Total
	-1.366	-0.381	0.000	1.418
CHELPG
AIM
ESP

	x	y	z
x	3.533	0.483	0.000
y	0.483	5.737	0.000
z	0.000	0.000	3.560

<r²>	126.682
(<r²>)^1/2	11.255

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

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

States and conformations

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