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	hartrees
Energy at 0K	-2812.687077
Energy at 298.15K
HF Energy	-2812.687077
Nuclear repulsion energy	252.949729

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'	3049	3049	6.46	94.40	0.22	0.36
2	A'	1233	1233	61.54	4.33	0.09	0.16
3	A'	1029	1029	264.47	0.75	0.73	0.85
4	A'	652	652	129.52	14.35	0.10	0.18
5	A'	549	549	5.65	3.09	0.14	0.25
6	A'	290	290	1.60	6.95	0.21	0.34
7	A"	1306	1306	5.11	3.11	0.75	0.86
8	A"	1032	1032	219.73	1.81	0.75	0.86
9	A"	292	292	0.07	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	-0.937	0.000
H2	-1.522	-1.000	0.000
Br3	0.078	0.985	0.000
F4	0.078	-1.547	1.103
F5	0.078	-1.547	-1.103

	C1	H2	Br3	F4	F5
C1		1.0924	1.9884	1.3594	1.3594
H2	1.0924		2.5492	2.0188	2.0188
Br3	1.9884	2.5492		2.7620	2.7620
F4	1.3594	2.0188	2.7620		2.2063
F5	1.3594	2.0188	2.7620	2.2063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.118	H2	C1	F4	110.372
H2	C1	F5	110.372	Br3	C1	F4	109.747
Br3	C1	F5	109.747	F4	C1	F5	108.480

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

using model chemistry: BLYP/daug-cc-pVTZ

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	1.202
2	H	0.498
3	Br	-0.441
4	F	-0.630
5	F	-0.630

	x	y	z	Total
	-1.368	-0.035	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	5.415	0.353	0.000
y	0.353	7.670	0.000
z	0.000	0.000	5.642

<r²>	130.640
(<r²>)^1/2	11.430

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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