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	hartrees
Energy at 0K	-140.036663
Energy at 298.15K
HF Energy	-140.036663
Nuclear repulsion energy	56.517356

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	2467	2467	1.27	243.29	0.00	0.00
2	A₁	2190	2190	460.26	63.78	0.31	0.48
3	A₁	1091	1091	3.06	15.70	0.47	0.64
4	A₁	750	750	26.74	8.44	0.11	0.20
5	E	2533	2533	44.77	104.49	0.75	0.86
5	E	2533	2533	44.77	104.48	0.75	0.86
6	E	1124	1124	0.00	12.06	0.75	0.86
6	E	1124	1124	0.00	12.06	0.75	0.86
7	E	823	823	2.83	0.37	0.75	0.86
7	E	823	823	2.83	0.37	0.75	0.86
8	E	298	298	5.20	0.27	0.75	0.86
8	E	298	298	5.20	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.342
C2	0.000	0.000	0.185
O3	0.000	0.000	1.317
H4	0.000	1.168	-1.646
H5	1.012	-0.584	-1.646
H6	-1.012	-0.584	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5263	2.6591	1.2072	1.2072	1.2072
C2	1.5263		1.1328	2.1714	2.1714	2.1714
O3	2.6591	1.1328		3.1851	3.1851	3.1851
H4	1.2072	2.1714	3.1851		2.0236	2.0236
H5	1.2072	2.1714	3.1851	2.0236		2.0236
H6	1.2072	2.1714	3.1851	2.0236	2.0236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.587
C2	B1	H5	104.587	C2	B1	H6	104.587
H4	B1	H5	113.882	H4	B1	H6	113.882
H5	B1	H6	113.882

All results from a given calculation for BH₃CO (Borane carbonyl)

using model chemistry: TPSSh/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	B	-0.258
2	C	0.260
3	O	-0.005
4	H	0.001
5	H	0.001
6	H	0.001

	x	y	z	Total
	0.000	0.000	1.396	1.396
CHELPG
AIM
ESP

<r²>	47.758
(<r²>)^1/2	6.911

All results from a given calculation for BH3CO (Borane carbonyl)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for BH₃CO (Borane carbonyl)