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	hartrees
Energy at 0K	-65.920203
Energy at 298.15K	-65.924116
HF Energy	-65.920203
Nuclear repulsion energy	31.774779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2959	12.94
2	A'	3020	2864	3.36
3	A'	2610	2475	108.37
4	A'	1510	1432	2.73
5	A'	1365	1294	69.25
6	A'	1261	1196	24.07
7	A'	1092	1036	74.80
8	A'	981	930	11.26
9	A'	569	540	0.65
10	A"	3171	3007	15.37
11	A"	2683	2544	156.87
12	A"	1472	1396	4.69
13	A"	1072	1017	21.50
14	A"	686	650	0.37
15	A"	147	139	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.684	0.000
B2	-0.018	0.873	0.000
H3	1.052	-0.960	0.000
H4	-0.444	-1.143	0.896
H5	-0.444	-1.143	-0.896
H6	0.015	1.491	-1.027
H7	0.015	1.491	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5569	1.1048	1.0934	1.0934	2.4057	2.4057
B2	1.5569		2.1224	2.2473	2.2473	1.1995	1.1995
H3	1.1048	2.1224		1.7537	1.7537	2.8529	2.8529
H4	1.0934	2.2473	1.7537		1.7915	3.2939	2.6774
H5	1.0934	2.2473	1.7537	1.7915		2.6774	3.2939
H6	2.4057	1.1995	2.8529	3.2939	2.6774		2.0549
H7	2.4057	1.1995	2.8529	2.6774	3.2939	2.0549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.015	C1	B2	H7	121.015
B2	C1	H3	104.478	B2	C1	H4	114.846
B2	C1	H5	114.846	H3	C1	H4	105.833
H3	C1	H5	105.833	H4	C1	H5	110.014
H6	B2	H7	117.874

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/6-31G*

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	-0.670
2	B	0.132
3	H	0.191
4	H	0.187
5	H	0.187
6	H	-0.014
7	H	-0.014

	x	y	z	Total
	0.133	-0.698	0.000	0.711
CHELPG
AIM
ESP

	x	y	z
x	2.721	-0.016	0.000
y	-0.016	4.129	0.000
z	0.000	0.000	3.653

<r²>	29.112
(<r²>)^1/2	5.396

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)