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	hartrees
Energy at 0K	-2812.029712
Energy at 298.15K
HF Energy	-2812.029712
Nuclear repulsion energy	255.427214

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'	3046	3046	10.85	92.64	0.24	0.38
2	A'	1234	1234	62.80	1.98	0.30	0.46
3	A'	1063	1063	264.54	1.02	0.45	0.62
4	A'	676	676	123.66	9.73	0.21	0.34
5	A'	559	559	5.50	2.33	0.27	0.43
6	A'	303	303	1.08	5.49	0.30	0.47
7	A"	1306	1306	7.99	3.29	0.75	0.86
8	A"	1082	1082	216.48	1.41	0.75	0.86
9	A"	299	299	0.13	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.925	0.000
H2	-1.522	-0.985	0.000
Br3	0.077	0.973	0.000
F4	0.077	-1.530	1.096
F5	0.077	-1.530	-1.096

	C1	H2	Br3	F4	F5
C1		1.0969	1.9637	1.3498	1.3498
H2	1.0969		2.5283	2.0140	2.0140
Br3	1.9637	2.5283		2.7327	2.7327
F4	1.3498	2.0140	2.7327		2.1925
F5	1.3498	2.0140	2.7327	2.1925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.024	H2	C1	F4	110.372
H2	C1	F5	110.372	Br3	C1	F4	109.727
Br3	C1	F5	109.727	F4	C1	F5	108.612

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.204
2	H	0.120
3	Br	-0.083
4	F	-0.120
5	F	-0.120

	x	y	z	Total
	-1.315	-0.140	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	4.389	0.454	0.000
y	0.454	6.765	0.000
z	0.000	0.000	4.545

<r²>	128.066
(<r²>)^1/2	11.317

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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