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	hartrees
Energy at 0K	-65.828307
Energy at 298.15K	-65.832218
HF Energy	-65.828307
Nuclear repulsion energy	31.741246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2978	14.36
2	A'	3014	2881	2.30
3	A'	2589	2475	107.04
4	A'	1520	1453	5.97
5	A'	1387	1326	77.17
6	A'	1266	1210	30.55
7	A'	1100	1052	77.88
8	A'	994	950	12.04
9	A'	625	597	0.55
10	A"	3169	3029	16.94
11	A"	2667	2549	163.28
12	A"	1484	1419	7.73
13	A"	1090	1042	25.57
14	A"	704	673	0.15
15	A"	111	106	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.684	0.000
B2	-0.015	0.873	0.000
H3	1.050	-0.986	0.000
H4	-0.456	-1.133	0.896
H5	-0.456	-1.133	-0.896
H6	0.013	1.494	-1.028
H7	0.013	1.494	1.028

	C1	B2	H3	H4	H5	H6	H7
C1		1.5573	1.1067	1.0951	1.0951	2.4085	2.4085
B2	1.5573		2.1424	2.2411	2.2411	1.2010	1.2010
H3	1.1067	2.1424		1.7585	1.7585	2.8778	2.8778
H4	1.0951	2.2411	1.7585		1.7922	3.2896	2.6716
H5	1.0951	2.2411	1.7585	1.7922		2.6716	3.2896
H6	2.4085	1.2010	2.8778	3.2896	2.6716		2.0555
H7	2.4085	1.2010	2.8778	2.6716	3.2896	2.0555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.120	C1	B2	H7	121.120
B2	C1	H3	105.823	B2	C1	H4	114.202
B2	C1	H5	114.202	H3	C1	H4	106.008
H3	C1	H5	106.008	H4	C1	H5	109.837
H6	B2	H7	117.692

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/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	-0.706
2	B	0.230
3	H	0.188
4	H	0.181
5	H	0.181
6	H	-0.037
7	H	-0.037

	x	y	z	Total
	0.155	-0.723	0.000	0.740
CHELPG
AIM
ESP

	x	y	z
x	2.665	-0.024	0.000
y	-0.024	4.105	0.000
z	0.000	0.000	3.659

<r²>	29.226
(<r²>)^1/2	5.406

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)