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	hartrees
Energy at 0K	-65.916164
Energy at 298.15K	-65.920069
HF Energy	-65.916164
Nuclear repulsion energy	31.736822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2966	13.49
2	A'	3000	2871	3.63
3	A'	2596	2483	109.37
4	A'	1502	1437	2.55
5	A'	1356	1298	68.49
6	A'	1255	1201	23.81
7	A'	1088	1041	73.85
8	A'	976	934	11.36
9	A'	566	542	0.68
10	A"	3150	3014	16.40
11	A"	2668	2552	157.53
12	A"	1463	1400	4.52
13	A"	1067	1021	21.24
14	A"	683	654	0.36
15	A"	146	140	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.684	0.000
B2	-0.018	0.874	0.000
H3	1.054	-0.961	0.000
H4	-0.445	-1.145	0.897
H5	-0.445	-1.145	-0.897
H6	0.015	1.493	-1.029
H7	0.015	1.493	1.029

	C1	B2	H3	H4	H5	H6	H7
C1		1.5582	1.1066	1.0951	1.0951	2.4083	2.4083
B2	1.5582		2.1249	2.2502	2.2502	1.2010	1.2010
H3	1.1066	2.1249		1.7559	1.7559	2.8566	2.8566
H4	1.0951	2.2502	1.7559		1.7942	3.2984	2.6811
H5	1.0951	2.2502	1.7559	1.7942		2.6811	3.2984
H6	2.4083	1.2010	2.8566	3.2984	2.6811		2.0572
H7	2.4083	1.2010	2.8566	2.6811	3.2984	2.0572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.031	C1	B2	H7	121.031
B2	C1	H3	104.490	B2	C1	H4	114.887
B2	C1	H5	114.887	H3	C1	H4	105.786
H3	C1	H5	105.786	H4	C1	H5	110.000
H6	B2	H7	117.843

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3PW91/6-31G*

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	-0.655
2	B	0.132
3	H	0.188
4	H	0.183
5	H	0.183
6	H	-0.016
7	H	-0.016

	x	y	z	Total
	0.135	-0.715	0.000	0.728
CHELPG
AIM
ESP

	x	y	z
x	2.741	-0.017	0.000
y	-0.017	4.166	0.000
z	0.000	0.000	3.674

<r²>	29.162
(<r²>)^1/2	5.400

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)