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	hartrees
Energy at 0K	-65.172086
Energy at 298.15K	-65.175974
HF Energy	-65.172086
Nuclear repulsion energy	31.712783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	2971	4.23
2	A'	2901	2853	7.13
3	A'	2540	2498	71.01
4	A'	1467	1443	6.73
5	A'	1321	1300	99.00
6	A'	1208	1188	17.42
7	A'	1054	1037	61.30
8	A'	989	973	13.65
9	A'	575	566	3.86
10	A"	3078	3028	5.03
11	A"	2625	2582	98.69
12	A"	1428	1404	8.81
13	A"	1044	1027	25.79
14	A"	677	666	0.16
15	A"	135	133	5.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.678	0.000
B2	-0.019	0.866	0.000
H3	1.066	-0.956	0.000
H4	-0.443	-1.142	0.908
H5	-0.443	-1.142	-0.908
H6	0.015	1.490	-1.037
H7	0.015	1.490	1.037

	C1	B2	H3	H4	H5	H6	H7
C1		1.5445	1.1199	1.1043	1.1043	2.4037	2.4037
B2	1.5445		2.1208	2.2447	2.2447	1.2105	1.2105
H3	1.1199	2.1208		1.7710	1.7710	2.8570	2.8570
H4	1.1043	2.2447	1.7710		1.8155	3.3047	2.6752
H5	1.1043	2.2447	1.7710	1.8155		2.6752	3.3047
H6	2.4037	1.2105	2.8570	3.3047	2.6752		2.0737
H7	2.4037	1.2105	2.8570	2.6752	3.3047	2.0737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.020	C1	B2	H7	121.020
B2	C1	H3	104.361	B2	C1	H4	114.852
B2	C1	H5	114.852	H3	C1	H4	105.546
H3	C1	H5	105.546	H4	C1	H5	110.574
H6	B2	H7	117.858

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: LSDA/3-21G

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	-0.866
2	B	0.082
3	H	0.241
4	H	0.227
5	H	0.227
6	H	0.044
7	H	0.044

	x	y	z	Total
	0.229	-0.948	0.000	0.975
CHELPG
AIM
ESP

	x	y	z
x	2.744	-0.045	0.000
y	-0.045	4.161	0.000
z	0.000	0.000	3.504

<r²>	29.250
(<r²>)^1/2	5.408

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)