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	hartrees
Energy at 0K	-139.809585
Energy at 298.15K
HF Energy	-139.809585
Nuclear repulsion energy	56.441663

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	2496	2374	0.67	170.24	0.00	0.00
2	A₁	2251	2141	472.16	57.03	0.29	0.45
3	A₁	1086	1033	0.16	18.85	0.68	0.81
4	A₁	778	740	28.03	6.72	0.24	0.38
5	E	2575	2449	34.75	97.00	0.75	0.86
5	E	2575	2449	34.75	97.00	0.75	0.86
6	E	1113	1058	0.20	23.61	0.75	0.86
6	E	1113	1058	0.20	23.61	0.75	0.86
7	E	820	780	4.98	0.02	0.75	0.86
7	E	820	780	4.98	0.02	0.75	0.86
8	E	303	288	7.67	0.44	0.75	0.86
8	E	303	288	7.67	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.181
O3	0.000	0.000	1.319
H4	0.000	1.171	-1.647
H5	1.015	-0.586	-1.647
H6	-1.015	-0.586	-1.647

	B1	C2	O3	H4	H5	H6
B1		1.5205	2.6578	1.2114	1.2114	1.2114
C2	1.5205		1.1373	2.1719	2.1719	2.1719
O3	2.6578	1.1373		3.1891	3.1891	3.1891
H4	1.2114	2.1719	3.1891		2.0291	2.0291
H5	1.2114	2.1719	3.1891	2.0291		2.0291
H6	1.2114	2.1719	3.1891	2.0291	2.0291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.744
C2	B1	H5	104.744	C2	B1	H6	104.744
H4	B1	H5	113.756	H4	B1	H6	113.756
H5	B1	H6	113.756

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

using model chemistry: HSEh1PBE/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	-0.333
2	C	0.481
3	O	-0.238
4	H	0.030
5	H	0.030
6	H	0.030

	x	y	z	Total
	0.000	0.000	1.474	1.474
CHELPG
AIM
ESP

<r²>	47.653
(<r²>)^1/2	6.903

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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