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	hartrees
Energy at 0K	-139.852494
Energy at 298.15K
HF Energy	-139.852494
Nuclear repulsion energy	56.446173

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	2413	2383	0.00	245.35	0.00	0.00
2	A₁	2134	2108	473.54	49.66	0.36	0.53
3	A₁	1039	1026	0.64	10.22	0.64	0.78
4	A₁	793	784	22.65	19.52	0.17	0.28
5	E	2484	2453	24.77	106.75	0.75	0.86
5	E	2484	2453	24.77	106.75	0.75	0.86
6	E	1054	1042	0.25	11.71	0.75	0.86
6	E	1054	1042	0.25	11.70	0.75	0.86
7	E	775	766	5.59	0.25	0.75	0.86
7	E	775	766	5.59	0.25	0.75	0.86
8	E	290	287	2.41	0.24	0.75	0.86
8	E	290	287	2.41	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.329
C2	0.000	0.000	0.175
O3	0.000	0.000	1.318
H4	0.000	1.172	-1.649
H5	1.015	-0.586	-1.649
H6	-1.015	-0.586	-1.649

	B1	C2	O3	H4	H5	H6
B1		1.5044	2.6478	1.2153	1.2153	1.2153
C2	1.5044		1.1435	2.1686	2.1686	2.1686
O3	2.6478	1.1435		3.1910	3.1910	3.1910
H4	1.2153	2.1686	3.1910		2.0307	2.0307
H5	1.2153	2.1686	3.1910	2.0307		2.0307
H6	1.2153	2.1686	3.1910	2.0307	2.0307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.265
C2	B1	H5	105.265	C2	B1	H6	105.265
H4	B1	H5	113.330	H4	B1	H6	113.330
H5	B1	H6	113.330

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

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	B	-0.350
2	C	0.249
3	O	-0.002
4	H	0.034
5	H	0.034
6	H	0.034

	x	y	z	Total
	0.000	0.000	1.126	1.126
CHELPG
AIM
ESP

<r²>	47.639
(<r²>)^1/2	6.902

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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