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	hartrees
Energy at 0K	-140.031315
Energy at 298.15K
HF Energy	-140.031315
Nuclear repulsion energy	56.494691

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	2467	2389	1.17	244.48	0.00	0.00
2	A₁	2189	2119	454.99	60.55	0.31	0.48
3	A₁	1091	1056	2.94	16.24	0.51	0.67
4	A₁	749	726	26.73	8.19	0.12	0.21
5	E	2532	2452	42.21	105.20	0.75	0.86
5	E	2532	2452	42.21	105.20	0.75	0.86
6	E	1124	1088	0.00	14.16	0.75	0.86
6	E	1124	1088	0.00	14.15	0.75	0.86
7	E	822	796	2.84	0.20	0.75	0.86
7	E	822	796	2.84	0.20	0.75	0.86
8	E	298	288	5.15	0.23	0.75	0.86
8	E	298	288	5.15	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.342
C2	0.000	0.000	0.184
O3	0.000	0.000	1.318
H4	0.000	1.168	-1.646
H5	1.012	-0.584	-1.646
H6	-1.012	-0.584	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5260	2.6599	1.2073	1.2073	1.2073
C2	1.5260		1.1338	2.1715	2.1715	2.1715
O3	2.6599	1.1338		3.1862	3.1862	3.1862
H4	1.2073	2.1715	3.1862		2.0235	2.0235
H5	1.2073	2.1715	3.1862	2.0235		2.0235
H6	1.2073	2.1715	3.1862	2.0235	2.0235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.604
C2	B1	H5	104.604	C2	B1	H6	104.604
H4	B1	H5	113.869	H4	B1	H6	113.869
H5	B1	H6	113.869

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.357
2	C	0.319
3	O	-0.025
4	H	0.021
5	H	0.021
6	H	0.021

	x	y	z	Total
	0.000	0.000	1.424	1.424
CHELPG
AIM
ESP

<r²>	47.761
(<r²>)^1/2	6.911

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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