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	hartrees
Energy at 0K	-65.895477
Energy at 298.15K	-65.899296
HF Energy	-65.895477
Nuclear repulsion energy	31.772371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2958	10.99
2	A'	3033	2872	2.94
3	A'	2663	2522	99.06
4	A'	1510	1430	2.62
5	A'	1370	1297	68.79
6	A'	1271	1204	25.06
7	A'	1098	1040	75.20
8	A'	982	930	11.41
9	A'	577	546	0.54
10	A"	3173	3005	12.58
11	A"	2735	2590	148.14
12	A"	1476	1398	4.11
13	A"	1071	1014	20.52
14	A"	680	644	0.78
15	A"	89	85	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	-0.685	0.000
B2	-0.017	0.875	0.000
H3	1.052	-0.963	0.000
H4	-0.447	-1.141	0.895
H5	-0.447	-1.141	-0.895
H6	0.014	1.489	-1.025
H7	0.014	1.489	1.025

	C1	B2	H3	H4	H5	H6	H7
C1		1.5604	1.1043	1.0929	1.0929	2.4037	2.4037
B2	1.5604		2.1268	2.2479	2.2479	1.1951	1.1951
H3	1.1043	2.1268		1.7545	1.7545	2.8533	2.8533
H4	1.0929	2.2479	1.7545		1.7908	3.2891	2.6734
H5	1.0929	2.2479	1.7545	1.7908		2.6734	3.2891
H6	2.4037	1.1951	2.8533	3.2891	2.6734		2.0502
H7	2.4037	1.1951	2.8533	2.6734	3.2891	2.0502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.890	C1	B2	H7	120.890
B2	C1	H3	104.605	B2	C1	H4	114.671
B2	C1	H5	114.671	H3	C1	H4	105.975
H3	C1	H5	105.975	H4	C1	H5	110.021
H6	B2	H7	118.132

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: M06-2X/6-31G*

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	-0.634
2	B	0.143
3	H	0.177
4	H	0.174
5	H	0.174
6	H	-0.018
7	H	-0.018

	x	y	z	Total
	0.121	-0.604	0.000	0.615
CHELPG
AIM
ESP

	x	y	z
x	2.714	-0.016	0.000
y	-0.016	4.049	0.000
z	0.000	0.000	3.624

<r²>	29.192
(<r²>)^1/2	5.403

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)