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	hartrees
Energy at 0K	-2812.149574
Energy at 298.15K
HF Energy	-2812.149574
Nuclear repulsion energy	258.446112

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'	3142	3019	11.93	85.65	0.23	0.37
2	A'	1298	1248	77.66	2.47	0.29	0.45
3	A'	1135	1091	280.11	1.27	0.70	0.82
4	A'	715	688	123.49	11.04	0.22	0.36
5	A'	591	568	6.25	2.03	0.28	0.44
6	A'	322	310	0.47	5.02	0.30	0.47
7	A"	1375	1322	14.61	3.34	0.75	0.86
8	A"	1169	1124	214.14	1.52	0.75	0.86
9	A"	315	302	0.26	1.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.916	0.000
H2	-1.509	-0.975	0.000
Br3	0.076	0.963	0.000
F4	0.076	-1.512	1.082
F5	0.076	-1.512	-1.082

	C1	H2	Br3	F4	F5
C1		1.0883	1.9433	1.3319	1.3319
H2	1.0883		2.5035	1.9925	1.9925
Br3	1.9433	2.5035		2.7007	2.7007
F4	1.3319	1.9925	2.7007		2.1633
F5	1.3319	1.9925	2.7007	2.1633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.999	H2	C1	F4	110.431
H2	C1	F5	110.431	Br3	C1	F4	109.682
Br3	C1	F5	109.682	F4	C1	F5	108.609

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

using model chemistry: HSEh1PBE/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	0.326
2	H	0.062
3	Br	-0.104
4	F	-0.142
5	F	-0.142

	x	y	z	Total
	-1.368	-0.150	0.000	1.376
CHELPG
AIM
ESP

	x	y	z
x	3.894	0.461	0.000
y	0.461	6.185	0.000
z	0.000	0.000	3.955

<r²>	125.461
(<r²>)^1/2	11.201

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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