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	hartrees
Energy at 0K	-7759.970270
Energy at 298.15K	-7759.979906
HF Energy	-7759.970270
Nuclear repulsion energy	800.322957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3079	4.59
2	A₁	522	516	0.33
3	A₁	216	214	0.00
4	E	1114	1100	28.57
4	E	1114	1100	28.57
5	E	610	603	124.58
5	E	610	603	124.57
6	E	146	144	0.04
6	E	146	144	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.516
H2	0.000	0.000	1.604
Br3	0.000	1.867	-0.045
Br4	1.617	-0.934	-0.045
Br5	-1.617	-0.934	-0.045

	C1	H2	Br3	Br4	Br5
C1		1.0887	1.9493	1.9493	1.9493
H2	1.0887		2.4910	2.4910	2.4910
Br3	1.9493	2.4910		3.2339	3.2339
Br4	1.9493	2.4910	3.2339		3.2339
Br5	1.9493	2.4910	3.2339	3.2339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.705	H2	C1	Br4	106.705
H2	C1	Br5	106.705	Br3	C1	Br4	112.090
Br3	C1	Br5	112.090	Br4	C1	Br5	112.090

All results from a given calculation for CHBr₃ (bromoform)

using model chemistry: PBEPBE/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	-0.118
2	H	0.200
3	Br	-0.027
4	Br	-0.027
5	Br	-0.027

	x	y	z	Total
	0.000	0.000	0.860	0.860
CHELPG
AIM
ESP

	x	y	z
x	12.582	0.000	0.000
y	0.000	12.581	-0.000
z	0.000	-0.000	7.675

<r²>	405.294
(<r²>)^1/2	20.132

All results from a given calculation for CHBr3 (bromoform)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHBr₃ (bromoform)