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	hartrees
Energy at 0K	-2809.625095
Energy at 298.15K
HF Energy	-2809.625095
Nuclear repulsion energy	257.849365

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'	3024	2993	18.87	79.92	0.26	0.41
2	A'	1247	1234	67.92	3.05	0.58	0.73
3	A'	1095	1084	218.04	0.81	0.24	0.39
4	A'	687	680	112.04	9.07	0.17	0.29
5	A'	567	561	6.23	2.40	0.21	0.35
6	A'	310	307	0.95	4.81	0.26	0.41
7	A"	1334	1320	14.08	4.01	0.75	0.86
8	A"	1128	1117	169.71	1.47	0.75	0.86
9	A"	304	301	0.19	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.915	0.000
H2	-1.527	-0.978	0.000
Br3	0.077	0.961	0.000
F4	0.077	-1.509	1.093
F5	0.077	-1.509	-1.093

	C1	H2	Br3	F4	F5
C1		1.1021	1.9419	1.3423	1.3423
H2	1.1021		2.5166	2.0126	2.0126
Br3	1.9419	2.5166		2.7002	2.7002
F4	1.3423	2.0126	2.7002		2.1860
F5	1.3423	2.0126	2.7002	2.1860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.354	H2	C1	F4	110.466
H2	C1	F5	110.466	Br3	C1	F4	109.246
Br3	C1	F5	109.246	F4	C1	F5	109.038

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.068
2	H	0.143
3	Br	-0.028
4	F	-0.024
5	F	-0.024

	x	y	z	Total
	-1.162	-0.419	0.000	1.235
CHELPG
AIM
ESP

	x	y	z
x	4.379	0.422	0.000
y	0.422	6.342	0.000
z	0.000	0.000	4.437

<r²>	125.235
(<r²>)^1/2	11.191

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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