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	hartrees
Energy at 0K	-139.861997
Energy at 298.15K
HF Energy	-139.861997
Nuclear repulsion energy	56.080292

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	2487	2487	0.42	187.56	0.00	0.00
2	A₁	2147	2147	495.64	58.27	0.32	0.48
3	A₁	1112	1112	0.23	28.98	0.67	0.80
4	A₁	782	782	28.73	4.93	0.18	0.31
5	E	2568	2568	42.25	108.05	0.75	0.86
5	E	2568	2568	42.34	108.15	0.75	0.86
6	E	1128	1128	1.76	29.21	0.75	0.86
6	E	1128	1128	1.75	29.23	0.75	0.86
7	E	841	841	4.12	0.10	0.75	0.86
7	E	841	841	4.10	0.10	0.75	0.86
8	E	314	314	11.00	0.54	0.75	0.86
8	E	314	314	11.00	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.340
C2	0.000	0.000	0.178
O3	0.000	0.000	1.330
H4	0.000	1.164	-1.671
H5	1.008	-0.582	-1.671
H6	-1.008	-0.582	-1.671

	B1	C2	O3	H4	H5	H6
B1		1.5172	2.6700	1.2099	1.2099	1.2099
C2	1.5172		1.1528	2.1842	2.1842	2.1842
O3	2.6700	1.1528		3.2190	3.2190	3.2190
H4	1.2099	2.1842	3.2190		2.0154	2.0154
H5	1.2099	2.1842	3.2190	2.0154		2.0154
H6	1.2099	2.1842	3.2190	2.0154	2.0154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.892
C2	B1	H5	105.892	C2	B1	H6	105.892
H4	B1	H5	112.801	H4	B1	H6	112.801
H5	B1	H6	112.801

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	-0.217
2	C	0.393
3	O	-0.230
4	H	0.018
5	H	0.018
6	H	0.018

	x	y	z	Total
	0.000	0.000	1.296	1.296
CHELPG
AIM
ESP

	x	y	z
x	3.211	0.000	0.000
y	0.000	3.212	-0.000
z	0.000	-0.000	6.115

<r²>	48.377
(<r²>)^1/2	6.955

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)