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	hartrees
Energy at 0K	-2812.662630
Energy at 298.15K
HF Energy	-2812.662630
Nuclear repulsion energy	255.911034

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'	3140	3025	10.96	89.30	0.25	0.39
2	A'	1294	1247	93.41	2.33	0.50	0.67
3	A'	1097	1057	301.83	1.92	0.49	0.66
4	A'	693	668	134.13	11.51	0.32	0.48
5	A'	580	559	7.19	2.18	0.36	0.53
6	A'	311	300	0.85	6.01	0.39	0.56
7	A"	1376	1326	14.37	4.66	0.75	0.86
8	A"	1117	1076	244.43	1.67	0.75	0.86
9	A"	310	298	0.33	2.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.927	0.000
H2	-1.511	-0.991	0.000
Br3	0.077	0.974	0.000
F4	0.077	-1.529	1.090
F5	0.077	-1.529	-1.090

	C1	H2	Br3	F4	F5
C1		1.0871	1.9658	1.3426	1.3426
H2	1.0871		2.5260	1.9992	1.9992
Br3	1.9658	2.5260		2.7297	2.7297
F4	1.3426	1.9992	2.7297		2.1796
F5	1.3426	1.9992	2.7297	2.1796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.196	H2	C1	F4	110.293
H2	C1	F5	110.293	Br3	C1	F4	109.761
Br3	C1	F5	109.761	F4	C1	F5	108.530

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

using model chemistry: B3LYPultrafine/TZVP

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	0.259
2	H	0.134
3	Br	-0.081
4	F	-0.156
5	F	-0.156

	x	y	z	Total
	-1.502	0.063	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	3.603	0.534	0.000
y	0.534	6.216	0.000
z	0.000	0.000	3.662

<r²>	127.984
(<r²>)^1/2	11.313

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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