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	hartrees
Energy at 0K	-7761.395842
Energy at 298.15K	-7761.405549
HF Energy	-7761.395842
Nuclear repulsion energy	799.554172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3090	6.87
2	A₁	531	514	0.41
3	A₁	220	213	0.00
4	E	1164	1126	33.40
4	E	1164	1126	33.41
5	E	632	612	109.37
5	E	632	612	109.36
6	E	150	145	0.02
6	E	150	145	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.514
H2	0.000	0.000	1.592
Br3	0.000	1.871	-0.045
Br4	1.620	-0.935	-0.045
Br5	-1.620	-0.935	-0.045

	C1	H2	Br3	Br4	Br5
C1		1.0786	1.9522	1.9522	1.9522
H2	1.0786		2.4857	2.4857	2.4857
Br3	1.9522	2.4857		3.2400	3.2400
Br4	1.9522	2.4857	3.2400		3.2400
Br5	1.9522	2.4857	3.2400	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.618	H2	C1	Br4	106.618
H2	C1	Br5	106.618	Br3	C1	Br4	112.167
Br3	C1	Br5	112.167	Br4	C1	Br5	112.167

All results from a given calculation for CHBr₃ (bromoform)

using model chemistry: B3LYPultrafine/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	-0.477
2	H	0.232
3	Br	0.082
4	Br	0.082
5	Br	0.082

	x	y	z	Total
	0.000	0.000	0.865	0.865
CHELPG
AIM
ESP

	x	y	z
x	13.551	0.000	0.000
y	0.000	13.551	-0.000
z	0.000	-0.000	9.073

<r²>	406.361
(<r²>)^1/2	20.158

All results from a given calculation for CHBr3 (bromoform)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₃ (bromoform)