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	hartrees
Energy at 0K	-139.208298
Energy at 298.15K
HF Energy	-139.208298
Nuclear repulsion energy	56.591958

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	2414	2395	3.06	283.41	0.00	0.00
2	A₁	2169	2152	515.98	44.63	0.39	0.57
3	A₁	1027	1019	7.66	4.14	0.74	0.85
4	A₁	821	815	13.69	31.78	0.17	0.29
5	E	2504	2485	10.87	107.74	0.75	0.86
5	E	2504	2485	10.87	107.88	0.75	0.86
6	E	1010	1003	0.71	9.73	0.75	0.86
6	E	1010	1003	0.71	9.74	0.75	0.86
7	E	742	736	8.61	0.34	0.75	0.86
7	E	742	736	8.61	0.34	0.75	0.86
8	E	283	281	1.06	0.35	0.75	0.86
8	E	283	281	1.06	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.317
C2	0.000	0.000	0.168
O3	0.000	0.000	1.313
H4	0.000	1.179	-1.642
H5	1.021	-0.590	-1.642
H6	-1.021	-0.590	-1.642

	B1	C2	O3	H4	H5	H6
B1		1.4844	2.6295	1.2235	1.2235	1.2235
C2	1.4844		1.1452	2.1601	2.1601	2.1601
O3	2.6295	1.1452		3.1815	3.1815	3.1815
H4	1.2235	2.1601	3.1815		2.0429	2.0429
H5	1.2235	2.1601	3.1815	2.0429		2.0429
H6	1.2235	2.1601	3.1815	2.0429	2.0429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.417
C2	B1	H5	105.417	C2	B1	H6	105.417
H4	B1	H5	113.203	H4	B1	H6	113.203
H5	B1	H6	113.203

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

using model chemistry: SVWN/aug-cc-pVDZ

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	-2.032
2	C	0.398
3	O	-0.147
4	H	0.594
5	H	0.594
6	H	0.594

	x	y	z	Total
	0.000	0.000	0.830	0.830
CHELPG
AIM
ESP

<r²>	47.314
(<r²>)^1/2	6.879

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

using model chemistry: SVWN/aug-cc-pVDZ

States and conformations

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