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	hartrees
Energy at 0K	-139.918050
Energy at 298.15K
HF Energy	-139.918050
Nuclear repulsion energy	56.359274

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	2500	2371	1.87	167.51	0.00	0.00
2	A₁	2267	2150	466.94	62.52	0.30	0.46
3	A₁	1107	1050	2.12	20.45	0.65	0.79
4	A₁	754	716	31.40	3.72	0.19	0.32
5	E	2584	2451	46.03	93.16	0.75	0.86
5	E	2584	2451	46.13	93.26	0.75	0.86
6	E	1135	1077	0.16	24.69	0.75	0.86
6	E	1135	1077	0.16	24.65	0.75	0.86
7	E	837	794	3.66	0.06	0.75	0.86
7	E	837	794	3.64	0.06	0.75	0.86
8	E	305	289	10.06	0.47	0.75	0.86
8	E	305	289	10.08	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.347
C2	0.000	0.000	0.186
O3	0.000	0.000	1.321
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		1.5325	2.6679	1.2103	1.2103	1.2103
C2	1.5325		1.1354	2.1768	2.1768	2.1768
O3	2.6679	1.1354		3.1926	3.1926	3.1926
H4	1.2103	2.1768	3.1926		2.0300	2.0300
H5	1.2103	2.1768	3.1926	2.0300		2.0300
H6	1.2103	2.1768	3.1926	2.0300	2.0300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.442
C2	B1	H5	104.442	C2	B1	H6	104.442
H4	B1	H5	113.998	H4	B1	H6	113.998
H5	B1	H6	113.998

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

using model chemistry: wB97X-D/6-31G*

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	-0.304
2	C	0.491
3	O	-0.245
4	H	0.019
5	H	0.019
6	H	0.019

	x	y	z	Total
	0.000	0.000	1.616	1.616
CHELPG
AIM
ESP

	x	y	z
x	3.322	0.000	0.000
y	0.000	3.322	-0.000
z	0.000	-0.000	5.783

<r²>	47.903
(<r²>)^1/2	6.921

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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