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	hartrees
Energy at 0K	-2812.589851
Energy at 298.15K	-2812.594765
HF Energy	-2812.589851
Nuclear repulsion energy	256.786610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3030	11.48
2	A'	1285	1244	76.11
3	A'	1099	1064	279.54
4	A'	691	669	129.80
5	A'	573	554	6.66
6	A'	308	298	0.96
7	A"	1360	1317	11.38
8	A"	1127	1091	219.75
9	A"	304	294	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.929	0.000
H2	-1.509	-0.989	0.000
Br3	0.076	0.972	0.000
F4	0.076	-1.526	1.089
F5	0.076	-1.526	-1.089

	C1	H2	Br3	F4	F5
C1		1.0886	1.9655	1.3382	1.3382
H2	1.0886		2.5216	1.9966	1.9966
Br3	1.9655	2.5216		2.7255	2.7255
F4	1.3382	1.9966	2.7255		2.1788
F5	1.3382	1.9966	2.7255	2.1788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.827	H2	C1	F4	110.296
H2	C1	F5	110.296	Br3	C1	F4	109.710
Br3	C1	F5	109.710	F4	C1	F5	108.988

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

using model chemistry: TPSSh/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	0.342
2	H	0.062
3	Br	-0.113
4	F	-0.145
5	F	-0.145

	x	y	z	Total
	-1.382	-0.192	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	3.915	0.471	0.000
y	0.471	6.337	0.000
z	0.000	0.000	4.017

<r²>	126.782
(<r²>)^1/2	11.260

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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