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	hartrees
Energy at 0K	-139.983673
Energy at 298.15K
HF Energy	-139.983673
Nuclear repulsion energy	56.803232

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	2470	2470	0.60	286.30	0.00	0.00
2	A₁	2259	2259	491.63	69.99	0.31	0.47
3	A₁	1106	1106	3.66	14.04	0.37	0.54
4	A₁	753	753	34.56	8.30	0.07	0.13
5	E	2549	2549	47.26	98.42	0.75	0.86
5	E	2549	2549	47.36	98.68	0.75	0.86
6	E	1126	1126	0.00	9.16	0.75	0.86
6	E	1126	1126	0.00	9.16	0.75	0.86
7	E	829	829	4.43	0.62	0.75	0.86
7	E	829	829	4.43	0.63	0.75	0.86
8	E	310	310	5.86	0.41	0.75	0.86
8	E	310	310	5.86	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.186
O3	0.000	0.000	1.309
H4	0.000	1.169	-1.635
H5	1.012	-0.584	-1.635
H6	-1.012	-0.584	-1.635

	B1	C2	O3	H4	H5	H6
B1		1.5234	2.6468	1.2062	1.2062	1.2062
C2	1.5234		1.1234	2.1642	2.1642	2.1642
O3	2.6468	1.1234		3.1683	3.1683	3.1683
H4	1.2062	2.1642	3.1683		2.0245	2.0245
H5	1.2062	2.1642	3.1683	2.0245		2.0245
H6	1.2062	2.1642	3.1683	2.0245	2.0245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.304
C2	B1	H5	104.304	C2	B1	H6	104.304
H4	B1	H5	114.107	H4	B1	H6	114.107
H5	B1	H6	114.107

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.949
2	C	0.323
3	O	-0.289
4	H	-0.328
5	H	-0.328
6	H	-0.328

	x	y	z	Total
	0.000	0.000	1.516	1.516
CHELPG
AIM
ESP

	x	y	z
x	4.176	0.000	0.000
y	0.000	4.177	-0.000
z	0.000	-0.000	6.600

<r²>	47.482
(<r²>)^1/2	6.891

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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