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	hartrees
Energy at 0K	-139.850007
Energy at 298.15K
HF Energy	-139.850007
Nuclear repulsion energy	56.174989

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	2498	2382	0.00	188.01	0.00	0.00
2	A₁	2135	2036	494.82	52.49	0.31	0.47
3	A₁	1093	1043	1.06	26.68	0.69	0.82
4	A₁	801	764	23.95	7.71	0.23	0.38
5	E	2574	2455	33.23	110.40	0.75	0.86
5	E	2574	2455	33.24	110.40	0.75	0.86
6	E	1112	1060	1.61	27.88	0.75	0.86
6	E	1112	1060	1.61	27.88	0.75	0.86
7	E	826	787	4.77	0.04	0.75	0.86
7	E	826	787	4.77	0.04	0.75	0.86
8	E	314	300	9.07	0.50	0.75	0.86
8	E	314	300	9.07	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.334
C2	0.000	0.000	0.175
O3	0.000	0.000	1.328
H4	0.000	1.161	-1.668
H5	1.005	-0.580	-1.668
H6	-1.005	-0.580	-1.668

	B1	C2	O3	H4	H5	H6
B1		1.5085	2.6623	1.2079	1.2079	1.2079
C2	1.5085		1.1538	2.1780	2.1780	2.1780
O3	2.6623	1.1538		3.2137	3.2137	3.2137
H4	1.2079	2.1780	3.2137		2.0103	2.0103
H5	1.2079	2.1780	3.2137	2.0103		2.0103
H6	1.2079	2.1780	3.2137	2.0103	2.0103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.079
C2	B1	H5	106.079	C2	B1	H6	106.079
H4	B1	H5	112.640	H4	B1	H6	112.640
H5	B1	H6	112.640

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

using model chemistry: B1B95/6-31G

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	-0.215
2	C	0.381
3	O	-0.231
4	H	0.022
5	H	0.022
6	H	0.022

	x	y	z	Total
	0.000	0.000	1.153	1.153
CHELPG
AIM
ESP

<r²>	48.117
(<r²>)^1/2	6.937

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

using model chemistry: B1B95/6-31G

States and conformations

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