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	hartrees
Energy at 0K	-2812.733016
Energy at 298.15K	-2812.737941
HF Energy	-2812.733016
Nuclear repulsion energy	256.727961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3031	8.29
2	A'	1292	1251	74.12
3	A'	1097	1063	272.27
4	A'	695	673	127.48
5	A'	579	561	6.16
6	A'	312	302	0.73
7	A"	1367	1325	8.36
8	A"	1117	1083	213.66
9	A"	309	299	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.923	0.000
H2	-1.509	-0.986	0.000
Br3	0.077	0.970	0.000
F4	0.077	-1.524	1.087
F5	0.077	-1.524	-1.087

	C1	H2	Br3	F4	F5
C1		1.0858	1.9582	1.3397	1.3397
H2	1.0858		2.5178	1.9967	1.9967
Br3	1.9582	2.5178		2.7203	2.7203
F4	1.3397	1.9967	2.7203		2.1743
F5	1.3397	1.9967	2.7203	2.1743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.166	H2	C1	F4	110.376
H2	C1	F5	110.376	Br3	C1	F4	109.720
Br3	C1	F5	109.720	F4	C1	F5	108.478

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

using model chemistry: B3LYP/cc-pVQZ

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	0.435
2	H	0.037
3	Br	-0.064
4	F	-0.204
5	F	-0.204

	x	y	z	Total
	-1.390	-0.039	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	4.538	0.411	0.000
y	0.411	6.747	0.000
z	0.000	0.000	4.653

<r²>	127.166
(<r²>)^1/2	11.277

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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