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	hartrees
Energy at 0K	-26.211640
Energy at 298.15K
HF Energy	-26.211640
Nuclear repulsion energy	29.383102

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	2488	2488	3.32	288.87	0.00	0.01
2	A₁	2227	2227	485.56	74.44	0.32	0.49
3	A₁	1100	1100	7.17	18.42	0.56	0.72
4	A₁	708	708	29.47	2.87	0.06	0.10
5	E	2576	2576	68.90	119.00	0.75	0.86
5	E	2575	2575	70.77	119.61	0.75	0.86
6	E	1123	1123	0.04	22.72	0.75	0.86
6	E	1123	1123	0.03	22.72	0.75	0.86
7	E	837	837	2.49	0.16	0.75	0.86
7	E	836	836	2.33	0.15	0.75	0.86
8	E	298	298	8.59	0.32	0.75	0.86
8	E	298	298	8.40	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.360
C2	0.000	0.000	0.190
O3	0.000	0.000	1.329
H4	0.000	1.173	-1.658
H5	1.015	-0.586	-1.658
H6	-1.015	-0.586	-1.658

	B1	C2	O3	H4	H5	H6
B1		1.5501	2.6886	1.2098	1.2098	1.2098
C2	1.5501		1.1385	2.1886	2.1886	2.1886
O3	2.6886	1.1385		3.2084	3.2084	3.2084
H4	1.2098	2.1886	3.2084		2.0309	2.0309
H5	1.2098	2.1886	3.2084	2.0309		2.0309
H6	1.2098	2.1886	3.2084	2.0309	2.0309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.254
C2	B1	H5	104.254	C2	B1	H6	104.254
H4	B1	H5	114.146	H4	B1	H6	114.146
H5	B1	H6	114.146

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.406
2	C	0.436
3	O	-0.102
4	H	0.024
5	H	0.024
6	H	0.024

	x	y	z	Total
	0.000	0.000	1.712	1.712
CHELPG
AIM
ESP

	x	y	z
x	3.597	0.000	0.000
y	0.000	3.609	-0.004
z	0.000	-0.004	6.215

<r²>	41.157
(<r²>)^1/2	6.415

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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