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	hartrees
Energy at 0K	-65.975884
Energy at 298.15K	-65.979819
HF Energy	-65.975884
Nuclear repulsion energy	31.817364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	2949	15.61
2	A'	2956	2853	5.35
3	A'	2571	2482	114.98
4	A'	1485	1434	1.82
5	A'	1333	1286	64.44
6	A'	1261	1218	22.95
7	A'	1089	1051	58.26
8	A'	969	935	14.49
9	A'	551	532	0.69
10	A"	3103	2995	20.21
11	A"	2637	2545	160.43
12	A"	1438	1388	3.70
13	A"	1069	1032	17.69
14	A"	678	654	1.24
15	A"	161	155	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.682	0.000
B2	-0.019	0.873	0.000
H3	1.054	-0.950	0.000
H4	-0.437	-1.147	0.895
H5	-0.437	-1.147	-0.895
H6	0.014	1.487	-1.026
H7	0.014	1.487	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5554	1.1055	1.0920	1.0920	2.3997	2.3997
B2	1.5554		2.1150	2.2486	2.2486	1.1959	1.1959
H3	1.1055	2.1150		1.7505	1.7505	2.8409	2.8409
H4	1.0920	2.2486	1.7505		1.7905	3.2909	2.6751
H5	1.0920	2.2486	1.7505	1.7905		2.6751	3.2909
H6	2.3997	1.1959	2.8409	3.2909	2.6751		2.0519
H7	2.3997	1.1959	2.8409	2.6751	3.2909	2.0519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.873	C1	B2	H7	120.873
B2	C1	H3	104.003	B2	C1	H4	115.169
B2	C1	H5	115.169	H3	C1	H4	105.612
H3	C1	H5	105.612	H4	C1	H5	110.136
H6	B2	H7	118.156

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/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	-0.322
2	B	-0.083
3	H	0.142
4	H	0.132
5	H	0.132
6	H	-0.001
7	H	-0.001

	x	y	z	Total
	0.086	-0.658	0.000	0.664
CHELPG
AIM
ESP

	x	y	z
x	3.808	-0.041	0.000
y	-0.041	5.124	0.000
z	0.000	0.000	4.409

<r²>	29.309
(<r²>)^1/2	5.414

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)