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	hartrees
Energy at 0K	-2812.680735
Energy at 298.15K
HF Energy	-2812.680735
Nuclear repulsion energy	257.984721

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'	3170	3170	6.33	86.92	0.21	0.35
2	A'	1284	1284	68.24	3.93	0.11	0.20
3	A'	1112	1112	270.11	0.91	0.75	0.86
4	A'	717	717	120.57	14.36	0.11	0.20
5	A'	576	576	5.11	2.23	0.16	0.28
6	A'	322	322	0.15	5.10	0.23	0.37
7	A"	1348	1348	8.54	2.72	0.75	0.86
8	A"	1140	1140	215.71	1.62	0.75	0.86
9	A"	314	314	0.13	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.910	0.000
H2	-1.518	-0.981	0.000
Br3	0.077	0.962	0.000
F4	0.077	-1.512	1.088
F5	0.077	-1.512	-1.088

	C1	H2	Br3	F4	F5
C1		1.0938	1.9384	1.3420	1.3420
H2	1.0938		2.5143	2.0029	2.0029
Br3	1.9384	2.5143		2.7028	2.7028
F4	1.3420	2.0029	2.7028		2.1763
F5	1.3420	2.0029	2.7028	2.1763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.819	H2	C1	F4	110.211
H2	C1	F5	110.211	Br3	C1	F4	109.616
Br3	C1	F5	109.616	F4	C1	F5	108.359

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

using model chemistry: mPW1PW91/daug-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	1.095
2	H	-0.227
3	Br	0.314
4	F	-0.591
5	F	-0.591

	x	y	z	Total
	-1.397	0.010	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	5.041	0.331	0.000
y	0.331	6.930	0.000
z	0.000	0.000	5.190

<r²>	125.860
(<r²>)^1/2	11.219

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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