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	hartrees
Energy at 0K	-26.142771
Energy at 298.15K
HF Energy	-26.142771
Nuclear repulsion energy	28.979186

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	2450	2450	1.32	203.25	0.00	0.00
2	A₁	2107	2107	482.79	84.61	0.25	0.41
3	A₁	1072	1072	0.14	25.43	0.56	0.71
4	A₁	733	733	20.03	1.80	0.29	0.45
5	E	2532	2532	72.16	131.15	0.75	0.86
5	E	2532	2532	72.63	131.53	0.75	0.86
6	E	1103	1103	0.36	19.26	0.75	0.86
6	E	1103	1103	0.35	19.30	0.75	0.86
7	E	827	827	5.38	2.61	0.75	0.86
7	E	827	827	5.30	2.58	0.75	0.86
8	E	296	296	9.42	1.29	0.75	0.86
8	E	296	296	9.39	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.368
C2	0.000	0.000	0.185
O3	0.000	0.000	1.351
H4	0.000	1.171	-1.692
H5	1.014	-0.586	-1.692
H6	-1.014	-0.586	-1.692

	B1	C2	O3	H4	H5	H6
B1		1.5526	2.7184	1.2155	1.2155	1.2155
C2	1.5526		1.1658	2.2127	2.2127	2.2127
O3	2.7184	1.1658		3.2608	3.2608	3.2608
H4	1.2155	2.2127	3.2608		2.0288	2.0288
H5	1.2155	2.2127	3.2608	2.0288		2.0288
H6	1.2155	2.2127	3.2608	2.0288	2.0288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.492
C2	B1	H5	105.492	C2	B1	H6	105.492
H4	B1	H5	113.140	H4	B1	H6	113.140
H5	B1	H6	113.140

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	-0.952
2	C	0.466
3	O	0.064
4	H	0.140
5	H	0.140
6	H	0.140

	x	y	z	Total
	0.000	0.000	1.262	1.262
CHELPG
AIM
ESP

	x	y	z
x	2.880	0.000	0.000
y	0.000	2.885	-0.001
z	0.000	-0.001	6.483

<r²>	42.023
(<r²>)^1/2	6.483

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)