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	hartrees
Energy at 0K	-2812.676086
Energy at 298.15K
HF Energy	-2812.676086
Nuclear repulsion energy	258.482019

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'	3146	3009	7.35	84.11	0.21	0.35
2	A'	1309	1252	76.00	4.49	0.10	0.18
3	A'	1128	1079	275.87	1.22	0.71	0.83
4	A'	724	693	120.25	15.12	0.12	0.21
5	A'	590	564	5.22	2.17	0.16	0.28
6	A'	326	312	0.14	5.35	0.22	0.36
7	A"	1376	1316	9.90	2.58	0.75	0.86
8	A"	1152	1102	217.58	1.55	0.75	0.86
9	A"	316	303	0.14	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.912	0.000
H2	-1.508	-0.980	0.000
Br3	0.076	0.962	0.000
F4	0.076	-1.512	1.082
F5	0.076	-1.512	-1.082

	C1	H2	Br3	F4	F5
C1		1.0872	1.9397	1.3344	1.3344
H2	1.0872		2.5064	1.9915	1.9915
Br3	1.9397	2.5064		2.7001	2.7001
F4	1.3344	1.9915	2.7001		2.1650
F5	1.3344	1.9915	2.7001	2.1650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.490	H2	C1	F4	110.232
H2	C1	F5	110.232	Br3	C1	F4	109.727
Br3	C1	F5	109.727	F4	C1	F5	108.425

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

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

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	0.432
2	H	0.256
3	Br	-0.062
4	F	-0.313
5	F	-0.313

	x	y	z	Total
	-1.382	-0.010	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	5.040	0.323	0.000
y	0.323	6.905	0.000
z	0.000	0.000	5.172

<r²>	125.523
(<r²>)^1/2	11.204

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

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

States and conformations

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