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	hartrees
Energy at 0K	-139.983249
Energy at 298.15K
HF Energy	-139.983249
Nuclear repulsion energy	56.805943

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	0.71	261.61	0.00	0.00
2	A₁	2260	2260	488.02	67.97	0.33	0.49
3	A₁	1106	1106	3.78	13.91	0.45	0.62
4	A₁	753	753	34.63	7.15	0.08	0.15
5	E	2549	2549	46.48	99.43	0.75	0.86
5	E	2549	2549	46.59	99.44	0.75	0.86
6	E	1127	1127	0.00	11.58	0.75	0.86
6	E	1127	1127	0.00	11.61	0.75	0.86
7	E	830	830	4.46	0.52	0.75	0.86
7	E	830	830	4.48	0.52	0.75	0.86
8	E	309	309	6.07	0.27	0.75	0.86
8	E	309	309	6.08	0.28	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		1.5235	2.6468	1.2062	1.2062	1.2062
C2	1.5235		1.1232	2.1642	2.1642	2.1642
O3	2.6468	1.1232		3.1682	3.1682	3.1682
H4	1.2062	2.1642	3.1682		2.0245	2.0245
H5	1.2062	2.1642	3.1682	2.0245		2.0245
H6	1.2062	2.1642	3.1682	2.0245	2.0245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.300
C2	B1	H5	104.300	C2	B1	H6	104.300
H4	B1	H5	114.110	H4	B1	H6	114.110
H5	B1	H6	114.110

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

using model chemistry: wB97X-D/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	0.214
2	C	0.232
3	O	-0.083
4	H	-0.121
5	H	-0.121
6	H	-0.121

	x	y	z	Total
	0.000	0.000	1.537	1.537
CHELPG
AIM
ESP

	x	y	z
x	4.036	0.000	0.000
y	0.000	4.037	-0.000
z	0.000	-0.000	6.477

<r²>	47.474
(<r²>)^1/2	6.890

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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