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	hartrees
Energy at 0K	-139.924174
Energy at 298.15K
HF Energy	-139.924174
Nuclear repulsion energy	56.379879

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	2485	2367	1.96	228.90	0.00	0.00
2	A₁	2256	2148	517.66	76.24	0.33	0.50
3	A₁	1097	1045	2.69	18.91	0.62	0.77
4	A₁	751	715	33.80	5.33	0.13	0.22
5	E	2568	2446	52.71	112.41	0.75	0.86
5	E	2568	2445	52.81	112.54	0.75	0.86
6	E	1124	1070	0.34	17.03	0.75	0.86
6	E	1124	1070	0.34	17.00	0.75	0.86
7	E	825	785	3.34	0.07	0.75	0.86
7	E	825	785	3.31	0.07	0.75	0.86
8	E	302	287	8.49	0.21	0.75	0.86
8	E	301	287	8.49	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.346
C2	0.000	0.000	0.185
O3	0.000	0.000	1.320
H4	0.000	1.172	-1.647
H5	1.015	-0.586	-1.647
H6	-1.015	-0.586	-1.647

	B1	C2	O3	H4	H5	H6
B1		1.5310	2.6667	1.2095	1.2095	1.2095
C2	1.5310		1.1357	2.1742	2.1742	2.1742
O3	2.6667	1.1357		3.1902	3.1902	3.1902
H4	1.2095	2.1742	3.1902		2.0292	2.0292
H5	1.2095	2.1742	3.1902	2.0292		2.0292
H6	1.2095	2.1742	3.1902	2.0292	2.0292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.389
C2	B1	H5	104.389	C2	B1	H6	104.389
H4	B1	H5	114.039	H4	B1	H6	114.039
H5	B1	H6	114.039

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

using model chemistry: wB97X-D/6-31+G**

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	-0.210
2	C	0.404
3	O	-0.215
4	H	0.007
5	H	0.007
6	H	0.007

	x	y	z	Total
	0.000	0.000	1.489	1.489
CHELPG
AIM
ESP

	x	y	z
x	3.699	0.000	0.000
y	0.000	3.700	-0.000
z	0.000	-0.000	6.488

<r²>	48.106
(<r²>)^1/2	6.936

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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