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	hartrees
Energy at 0K	-65.975148
Energy at 298.15K	-65.979087
HF Energy	-65.975148
Nuclear repulsion energy	31.880874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	2957	13.34
2	A'	2957	2861	5.25
3	A'	2572	2489	111.64
4	A'	1477	1429	2.24
5	A'	1328	1284	66.79
6	A'	1254	1214	21.94
7	A'	1090	1055	59.59
8	A'	970	939	13.03
9	A'	564	545	0.53
10	A"	3103	3002	17.57
11	A"	2638	2552	155.89
12	A"	1429	1383	4.39
13	A"	1066	1031	17.97
14	A"	687	665	1.23
15	A"	156	151	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.681	0.000
B2	-0.018	0.871	0.000
H3	1.052	-0.952	0.000
H4	-0.439	-1.143	0.894
H5	-0.439	-1.143	-0.894
H6	0.013	1.485	-1.023
H7	0.013	1.485	1.023

	C1	B2	H3	H4	H5	H6	H7
C1		1.5519	1.1035	1.0903	1.0903	2.3952	2.3952
B2	1.5519		2.1133	2.2428	2.2428	1.1932	1.1932
H3	1.1035	2.1133		1.7481	1.7481	2.8390	2.8390
H4	1.0903	2.2428	1.7481		1.7876	3.2833	2.6690
H5	1.0903	2.2428	1.7481	1.7876		2.6690	3.2833
H6	2.3952	1.1932	2.8390	3.2833	2.6690		2.0455
H7	2.3952	1.1932	2.8390	2.6690	3.2833	2.0455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.955	C1	B2	H7	120.955
B2	C1	H3	104.196	B2	C1	H4	115.057
B2	C1	H5	115.057	H3	C1	H4	105.657
H3	C1	H5	105.657	H4	C1	H5	110.123
H6	B2	H7	118.001

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYPultrafine/aug-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	C	-0.693
2	B	0.004
3	H	0.249
4	H	0.231
5	H	0.231
6	H	-0.011
7	H	-0.011

	x	y	z	Total
	0.088	-0.658	0.000	0.664
CHELPG
AIM
ESP

	x	y	z
x	3.814	-0.039	0.000
y	-0.039	5.097	0.000
z	0.000	0.000	4.416

<r²>	29.322
(<r²>)^1/2	5.415

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)