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	hartrees
Energy at 0K	-2812.067476
Energy at 298.15K
HF Energy	-2812.067476
Nuclear repulsion energy	255.335598

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	3012	7.10	95.12	0.22	0.36
2	A'	1231	1217	57.17	3.80	0.11	0.21
3	A'	1058	1046	263.00	0.77	0.71	0.83
4	A'	674	667	124.69	13.07	0.10	0.18
5	A'	558	552	5.28	2.69	0.16	0.28
6	A'	302	299	0.94	5.82	0.22	0.35
7	A"	1299	1285	6.17	3.03	0.75	0.86
8	A"	1072	1060	216.33	1.75	0.75	0.86
9	A"	298	294	0.08	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.924	0.000
H2	-1.523	-0.986	0.000
Br3	0.077	0.974	0.000
F4	0.077	-1.530	1.097
F5	0.077	-1.530	-1.097

	C1	H2	Br3	F4	F5
C1		1.0966	1.9637	1.3511	1.3511
H2	1.0966		2.5299	2.0147	2.0147
Br3	1.9637	2.5299		2.7335	2.7335
F4	1.3511	2.0147	2.7335		2.1934
F5	1.3511	2.0147	2.7335	2.1934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.158	H2	C1	F4	110.355
H2	C1	F5	110.355	Br3	C1	F4	109.721
Br3	C1	F5	109.721	F4	C1	F5	108.524

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

using model chemistry: PBEPBEultrafine/aug-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	0.360
2	H	0.235
3	Br	-0.056
4	F	-0.270
5	F	-0.270

	x	y	z	Total
	-1.331	-0.075	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	5.287	0.349	0.000
y	0.349	7.440	0.000
z	0.000	0.000	5.488

<r²>	128.301
(<r²>)^1/2	11.327

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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