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	hartrees
Energy at 0K	-26.198286
Energy at 298.15K
HF Energy	-26.198286
Nuclear repulsion energy	29.170640

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	2472	2472	3.69	176.53	0.00	0.00
2	A₁	2259	2259	491.58	81.65	0.25	0.39
3	A₁	1076	1076	4.91	16.98	0.53	0.69
4	A₁	713	713	23.04	1.51	0.37	0.54
5	E	2563	2563	71.08	107.66	0.75	0.86
5	E	2563	2563	72.26	108.31	0.75	0.86
6	E	1113	1113	0.01	16.09	0.75	0.86
6	E	1113	1113	0.02	16.04	0.75	0.86
7	E	821	821	3.63	1.30	0.75	0.86
7	E	820	820	3.47	1.27	0.75	0.86
8	E	286	286	7.79	1.24	0.75	0.86
8	E	286	286	7.69	1.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.371
C2	0.000	0.000	0.191
O3	0.000	0.000	1.340
H4	0.000	1.177	-1.670
H5	1.020	-0.589	-1.670
H6	-1.020	-0.589	-1.670

	B1	C2	O3	H4	H5	H6
B1		1.5622	2.7104	1.2146	1.2146	1.2146
C2	1.5622		1.1482	2.2024	2.2024	2.2024
O3	2.7104	1.1482		3.2316	3.2316	3.2316
H4	1.2146	2.2024	3.2316		2.0390	2.0390
H5	1.2146	2.2024	3.2316	2.0390		2.0390
H6	1.2146	2.2024	3.2316	2.0390	2.0390

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-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	-0.987
2	C	0.477
3	O	0.092
4	H	0.139
5	H	0.139
6	H	0.139

	x	y	z	Total
	0.000	0.000	1.630	1.630
CHELPG
AIM
ESP

	x	y	z
x	3.002	0.000	0.000
y	0.000	3.011	-0.003
z	0.000	-0.003	6.179

<r²>	41.413
(<r²>)^1/2	6.435

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

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

States and conformations

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