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	hartrees
Energy at 0K	-2811.982703
Energy at 298.15K
HF Energy	-2811.982703
Nuclear repulsion energy	255.710307

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'	3044	3019	7.23	91.81	0.23	0.37
2	A'	1233	1223	56.16	3.54	0.14	0.24
3	A'	1061	1053	263.85	0.72	0.71	0.83
4	A'	677	672	125.95	12.66	0.11	0.20
5	A'	560	555	5.24	2.62	0.17	0.29
6	A'	305	302	0.93	5.72	0.23	0.38
7	A"	1305	1294	5.68	2.97	0.75	0.86
8	A"	1075	1066	216.71	1.67	0.75	0.86
9	A"	300	298	0.08	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.924	0.000
H2	-1.522	-0.987	0.000
Br3	0.077	0.972	0.000
F4	0.077	-1.528	1.095
F5	0.077	-1.528	-1.095

	C1	H2	Br3	F4	F5
C1		1.0968	1.9623	1.3480	1.3480
H2	1.0968		2.5293	2.0122	2.0122
Br3	1.9623	2.5293		2.7292	2.7292
F4	1.3480	2.0122	2.7292		2.1893
F5	1.3480	2.0122	2.7292	2.1893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.187	H2	C1	F4	110.357
H2	C1	F5	110.357	Br3	C1	F4	109.671
Br3	C1	F5	109.671	F4	C1	F5	108.589

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.508
2	H	0.159
3	Br	-0.090
4	F	-0.289
5	F	-0.289

	x	y	z	Total
	-1.339	-0.079	0.000	1.341
CHELPG
AIM
ESP

	x	y	z
x	5.068	0.365	0.000
y	0.365	7.283	0.000
z	0.000	0.000	5.288

<r²>	127.980
(<r²>)^1/2	11.313

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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