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	hartrees
Energy at 0K	-655.333400
Energy at 298.15K
HF Energy	-655.333400
Nuclear repulsion energy	204.770622

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'	3145	3145	11.67	84.67	0.23	0.37
2	A'	1310	1310	86.69	2.50	0.29	0.45
3	A'	1137	1137	283.37	1.36	0.74	0.85
4	A'	723	723	119.38	12.04	0.21	0.35
5	A'	592	592	5.51	2.01	0.27	0.43
6	A'	325	325	0.19	5.07	0.30	0.46
7	A"	1385	1385	13.91	3.28	0.75	0.86
8	A"	1166	1166	216.46	1.41	0.75	0.86
9	A"	316	316	0.20	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.915	0.000
H2	-1.508	-0.978	0.000
Br3	0.076	0.962	0.000
F4	0.076	-1.511	1.082
F5	0.076	-1.511	-1.082

	C1	H2	Br3	F4	F5
C1		1.0873	1.9419	1.3325	1.3325
H2	1.0873		2.5047	1.9913	1.9913
Br3	1.9419	2.5047		2.6995	2.6995
F4	1.3325	1.9913	2.6995		2.1641
F5	1.3325	1.9913	2.6995	2.1641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.222	H2	C1	F4	110.349
H2	C1	F5	110.349	Br3	C1	F4	109.660
Br3	C1	F5	109.660	F4	C1	F5	108.593

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

using model chemistry: wB97X-D/cc-pVTZ-PP

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	0.060
3	Br	-0.087
4	F	-0.149
5	F	-0.149

	x	y	z	Total
	-1.368	-0.070	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	3.995	0.427	0.000
y	0.427	6.163	0.000
z	0.000	0.000	4.069

<r²>	115.841
(<r²>)^1/2	10.763

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

using model chemistry: wB97X-D/cc-pVTZ-PP

States and conformations

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