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	hartrees
Energy at 0K	-139.146603
Energy at 298.15K
HF Energy	-139.146603
Nuclear repulsion energy	56.104203

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	2506	2380	0.08	171.17	0.00	0.00
2	A₁	2165	2056	397.99	44.74	0.29	0.45
3	A₁	1096	1040	2.33	25.04	0.71	0.83
4	A₁	805	764	23.40	6.26	0.25	0.39
5	E	2585	2455	18.71	94.76	0.75	0.86
5	E	2585	2455	18.71	94.76	0.75	0.86
6	E	1128	1071	2.20	25.46	0.75	0.86
6	E	1128	1071	2.20	25.47	0.75	0.86
7	E	842	799	5.24	0.19	0.75	0.86
7	E	842	799	5.23	0.19	0.75	0.86
8	E	348	331	9.46	0.39	0.75	0.86
8	E	348	331	9.46	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.178
O3	0.000	0.000	1.330
H4	0.000	1.163	-1.674
H5	1.007	-0.582	-1.674
H6	-1.007	-0.582	-1.674

	B1	C2	O3	H4	H5	H6
B1		1.5147	2.6668	1.2112	1.2112	1.2112
C2	1.5147		1.1521	2.1871	2.1871	2.1871
O3	2.6668	1.1521		3.2215	3.2215	3.2215
H4	1.2112	2.1871	3.2215		2.0149	2.0149
H5	1.2112	2.1871	3.2215	2.0149		2.0149
H6	1.2112	2.1871	3.2215	2.0149	2.0149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.170
C2	B1	H5	106.170	C2	B1	H6	106.170
H4	B1	H5	112.561	H4	B1	H6	112.561
H5	B1	H6	112.561

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

using model chemistry: mPW1PW91/3-21G*

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	-0.269
2	C	0.354
3	O	-0.342
4	H	0.086
5	H	0.086
6	H	0.086

	x	y	z	Total
	0.000	0.000	1.480	1.480
CHELPG
AIM
ESP

<r²>	48.394
(<r²>)^1/2	6.957

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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