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	hartrees
Energy at 0K	-2809.838342
Energy at 298.15K
HF Energy	-2809.838342
Nuclear repulsion energy	260.991791

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'	3323	3012	13.45	81.09	0.23	0.38
2	A'	1435	1301	120.68	2.97	0.18	0.30
3	A'	1237	1121	326.25	2.37	0.75	0.86
4	A'	777	705	138.91	15.58	0.24	0.39
5	A'	641	581	7.81	1.81	0.25	0.40
6	A'	352	319	0.08	5.36	0.30	0.46
7	A"	1517	1375	22.03	2.34	0.75	0.86
8	A"	1290	1169	228.88	1.83	0.75	0.86
9	A"	343	311	0.37	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	-0.911	0.000
H2	-1.491	-0.977	0.000
Br3	0.075	0.956	0.000
F4	0.075	-1.500	1.065
F5	0.075	-1.500	-1.065

	C1	H2	Br3	F4	F5
C1		1.0743	1.9311	1.3131	1.3131
H2	1.0743		2.4877	1.9646	1.9646
Br3	1.9311	2.4877		2.6768	2.6768
F4	1.3131	1.9646	2.6768		2.1292
F5	1.3131	1.9646	2.6768	2.1292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.336	H2	C1	F4	110.356
H2	C1	F5	110.356	Br3	C1	F4	109.727
Br3	C1	F5	109.727	F4	C1	F5	108.332

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

using model chemistry: HF/Def2TZVPP

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	0.475
2	H	0.066
3	Br	-0.092
4	F	-0.224
5	F	-0.224

	x	y	z	Total
	-1.538	-0.070	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	3.980	0.426	0.000
y	0.426	5.900	0.000
z	0.000	0.000	4.012

<r²>	123.771
(<r²>)^1/2	11.125

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

using model chemistry: HF/Def2TZVPP

States and conformations

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