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	hartrees
Energy at 0K	-139.141286
Energy at 298.15K
HF Energy	-139.141286
Nuclear repulsion energy	56.076551

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	2504	2373	0.01	167.79	0.00	0.00
2	A₁	2187	2073	391.96	50.43	0.30	0.46
3	A₁	1112	1054	1.08	26.46	0.70	0.82
4	A₁	786	745	27.71	3.88	0.21	0.34
5	E	2589	2453	22.13	91.91	0.75	0.86
5	E	2589	2453	22.21	91.99	0.75	0.86
6	E	1140	1081	2.40	26.80	0.75	0.86
6	E	1140	1081	2.40	26.81	0.75	0.86
7	E	854	810	4.67	0.17	0.75	0.86
7	E	854	810	4.65	0.17	0.75	0.86
8	E	350	332	11.36	0.42	0.75	0.86
8	E	350	332	11.37	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.341
C2	0.000	0.000	0.181
O3	0.000	0.000	1.330
H4	0.000	1.165	-1.674
H5	1.009	-0.582	-1.674
H6	-1.009	-0.582	-1.674

	B1	C2	O3	H4	H5	H6
B1		1.5225	2.6719	1.2115	1.2115	1.2115
C2	1.5225		1.1494	2.1908	2.1908	2.1908
O3	2.6719	1.1494		3.2228	3.2228	3.2228
H4	1.2115	2.1908	3.2228		2.0175	2.0175
H5	1.2115	2.1908	3.2228	2.0175		2.0175
H6	1.2115	2.1908	3.2228	2.0175	2.0175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.956
C2	B1	H5	105.956	C2	B1	H6	105.956
H4	B1	H5	112.746	H4	B1	H6	112.746
H5	B1	H6	112.746

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

using model chemistry: wB97X-D/3-21G*

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	-0.273
2	C	0.368
3	O	-0.335
4	H	0.080
5	H	0.080
6	H	0.080

	x	y	z	Total
	0.000	0.000	1.639	1.639
CHELPG
AIM
ESP

	x	y	z
x	3.022	0.000	0.000
y	0.000	3.022	-0.000
z	0.000	-0.000	5.638

<r²>	48.563
(<r²>)^1/2	6.969

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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