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	hartrees
Energy at 0K	-139.882654
Energy at 298.15K
HF Energy	-139.882654
Nuclear repulsion energy	55.883718

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	2482	2482	0.00	209.48	0.00	0.00
2	A₁	2143	2143	543.08	70.00	0.28	0.43
3	A₁	1087	1087	1.92	22.92	0.71	0.83
4	A₁	777	777	25.75	5.02	0.17	0.29
5	E	2572	2572	43.36	106.52	0.75	0.86
5	E	2572	2572	43.48	106.60	0.75	0.86
6	E	1085	1085	2.44	26.84	0.75	0.86
6	E	1085	1085	2.44	26.87	0.75	0.86
7	E	816	816	14.57	1.39	0.75	0.86
7	E	816	816	14.53	1.39	0.75	0.86
8	E	318	318	6.16	0.66	0.75	0.86
8	E	318	318	6.15	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.344
C2	0.000	0.000	0.178
O3	0.000	0.000	1.336
H4	0.000	1.163	-1.680
H5	1.007	-0.582	-1.680
H6	-1.007	-0.582	-1.680

	B1	C2	O3	H4	H5	H6
B1		1.5218	2.6798	1.2108	1.2108	1.2108
C2	1.5218		1.1579	2.1924	2.1924	2.1924
O3	2.6798	1.1579		3.2328	3.2328	3.2328
H4	1.2108	2.1924	3.2328		2.0145	2.0145
H5	1.2108	2.1924	3.2328	2.0145		2.0145
H6	1.2108	2.1924	3.2328	2.0145	2.0145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.139
C2	B1	H5	106.139	C2	B1	H6	106.139
H4	B1	H5	112.588	H4	B1	H6	112.588
H5	B1	H6	112.587

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

using model chemistry: wB97X-D/SDD

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	-0.664
2	C	0.367
3	O	-0.083
4	H	0.127
5	H	0.127
6	H	0.127

	x	y	z	Total
	0.000	0.000	1.343	1.343
CHELPG
AIM
ESP

	x	y	z
x	2.828	0.000	0.000
y	0.000	2.829	-0.000
z	0.000	-0.000	6.435

<r²>	48.665
(<r²>)^1/2	6.976

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

using model chemistry: wB97X-D/SDD

States and conformations

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