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	hartrees
Energy at 0K	-2811.909631
Energy at 298.15K
HF Energy	-2811.697714
Nuclear repulsion energy	256.742606

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'	3167	3035	20.11	92.40	0.24	0.39
2	A'	1293	1239	102.98	3.09	0.58	0.74
3	A'	1125	1078	283.47	1.72	0.50	0.67
4	A'	708	678	124.48	11.87	0.29	0.45
5	A'	581	557	7.17	2.23	0.36	0.53
6	A'	317	303	0.71	5.38	0.35	0.52
7	A"	1380	1322	29.98	4.65	0.75	0.86
8	A"	1171	1122	213.98	2.49	0.75	0.86
9	A"	313	300	0.47	2.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.922	0.000
H2	-1.520	-0.981	0.000
Br3	0.077	0.968	0.000
F4	0.077	-1.521	1.090
F5	0.077	-1.521	-1.090

	C1	H2	Br3	F4	F5
C1		1.0964	1.9561	1.3413	1.3413
H2	1.0964		2.5199	2.0076	2.0076
Br3	1.9561	2.5199		2.7179	2.7179
F4	1.3413	2.0076	2.7179		2.1794
F5	1.3413	2.0076	2.7179	2.1794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.946	H2	C1	F4	110.488
H2	C1	F5	110.488	Br3	C1	F4	109.618
Br3	C1	F5	109.618	F4	C1	F5	108.673

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	0.351
2	H	0.071
3	Br	-0.085
4	F	-0.168
5	F	-0.168

	x	y	z	Total
	-1.400	-0.145	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	3.035	0.532	-0.000
y	0.532	5.445	0.001
z	-0.000	0.001	3.050

<r²>	126.741
(<r²>)^1/2	11.258

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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