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	hartrees
Energy at 0K	-2812.475295
Energy at 298.15K
HF Energy	-2812.475295
Nuclear repulsion energy	256.419885

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'	3162	3046	20.63	86.82	0.26	0.42
2	A'	1305	1257	107.60	3.53	0.63	0.77
3	A'	1101	1060	301.12	1.49	0.42	0.59
4	A'	694	669	135.96	11.48	0.29	0.45
5	A'	573	552	7.51	2.36	0.38	0.55
6	A'	308	297	1.11	5.76	0.36	0.53
7	A"	1387	1336	20.37	5.68	0.75	0.86
8	A"	1131	1089	238.48	1.95	0.75	0.86
9	A"	306	295	0.48	2.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	-0.924	0.000
H2	-1.512	-0.992	0.000
Br3	0.077	0.970	0.000
F4	0.077	-1.523	1.091
F5	0.077	-1.523	-1.091

	C1	H2	Br3	F4	F5
C1		1.0867	1.9596	1.3430	1.3430
H2	1.0867		2.5248	1.9988	1.9988
Br3	1.9596	2.5248		2.7217	2.7217
F4	1.3430	1.9988	2.7217		2.1819
F5	1.3430	1.9988	2.7217	2.1819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.527	H2	C1	F4	110.253
H2	C1	F5	110.253	Br3	C1	F4	109.576
Br3	C1	F5	109.576	F4	C1	F5	108.643

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

using model chemistry: TPSSh/6-311G*

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	0.189
2	H	0.234
3	Br	-0.051
4	F	-0.186
5	F	-0.186

	x	y	z	Total
	-1.480	-0.182	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	3.127	0.546	0.000
y	0.546	5.763	0.000
z	0.000	0.000	3.195

<r²>	127.086
(<r²>)^1/2	11.273

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

using model chemistry: TPSSh/6-311G*

States and conformations

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