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	hartrees
Energy at 0K	-2812.470602
Energy at 298.15K
HF Energy	-2812.470602
Nuclear repulsion energy	257.165332

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'	3150	3150	6.43	87.95	0.22	0.35
2	A'	1273	1273	66.26	3.86	0.12	0.21
3	A'	1098	1098	268.91	0.86	0.75	0.86
4	A'	707	707	122.01	14.20	0.11	0.20
5	A'	571	571	5.08	2.33	0.16	0.28
6	A'	317	317	0.26	5.33	0.23	0.37
7	A"	1337	1337	7.65	2.79	0.75	0.86
8	A"	1123	1123	216.73	1.63	0.75	0.86
9	A"	310	310	0.12	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.914	0.000
H2	-1.521	-0.984	0.000
Br3	0.077	0.965	0.000
F4	0.077	-1.518	1.091
F5	0.077	-1.518	-1.091

	C1	H2	Br3	F4	F5
C1		1.0953	1.9455	1.3454	1.3454
H2	1.0953		2.5207	2.0070	2.0070
Br3	1.9455	2.5207		2.7119	2.7119
F4	1.3454	2.0070	2.7119		2.1823
F5	1.3454	2.0070	2.7119	2.1823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.737	H2	C1	F4	110.210
H2	C1	F5	110.210	Br3	C1	F4	109.641
Br3	C1	F5	109.641	F4	C1	F5	108.393

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

using model chemistry: B3PW91/daug-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	1.121
2	H	-0.255
3	Br	0.291
4	F	-0.579
5	F	-0.579

	x	y	z	Total
	-1.391	-0.010	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	5.069	0.337	0.000
y	0.337	7.009	0.000
z	0.000	0.000	5.226

<r²>	126.545
(<r²>)^1/2	11.249

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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