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	hartrees
Energy at 0K	-1405.637862
Energy at 298.15K	-1405.638045
HF Energy	-1405.637862
Nuclear repulsion energy	227.550429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	466	452	0.00	12.28	0.04	0.07
2	A₂"	446	433	5.30	0.00	0.75	0.86
3	E'	939	912	343.70	1.23	0.75	0.86
3	E'	939	912	343.73	1.22	0.75	0.86
4	E'	251	244	0.73	1.62	0.75	0.86
4	E'	251	244	0.73	1.62	0.75	0.86

Atom	x (Å)	y (Å)
B1	0.000	0.000
Cl2	0.000	1.757
Cl3	1.522	-0.879
Cl4	-1.522	-0.879

	B1	Cl2	Cl3	Cl4
B1		1.7571	1.7571	1.7571
Cl2	1.7571		3.0434	3.0434
Cl3	1.7571	3.0434		3.0434
Cl4	1.7571	3.0434	3.0434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	Cl3	120.000		Cl2	B1	Cl4	120.000
Cl3	B1	Cl4	120.000

All results from a given calculation for BCl₃ (Borane, trichloro-)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	B	0.237
2	Cl	-0.079
3	Cl	-0.079
4	Cl	-0.079

<r²>	184.514
(<r²>)^1/2	13.584

All results from a given calculation for BCl3 (Borane, trichloro-)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for BCl₃ (Borane, trichloro-)