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	hartrees
Energy at 0K	-65.925000
Energy at 298.15K	-65.928887
HF Energy	-65.925000
Nuclear repulsion energy	31.735433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2967	17.61
2	A'	2908	2870	4.90
3	A'	2508	2475	120.55
4	A'	1448	1429	2.14
5	A'	1296	1279	65.33
6	A'	1223	1207	23.95
7	A'	1064	1050	56.32
8	A'	951	939	13.38
9	A'	548	541	0.47
10	A"	3055	3016	21.29
11	A"	2572	2539	166.64
12	A"	1402	1383	4.28
13	A"	1041	1027	17.79
14	A"	673	664	1.21
15	A"	148	146	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.684	0.000
B2	-0.019	0.874	0.000
H3	1.056	-0.952	0.000
H4	-0.437	-1.150	0.898
H5	-0.437	-1.150	-0.898
H6	0.013	1.491	-1.031
H7	0.013	1.491	1.031

	C1	B2	H3	H4	H5	H6	H7
C1		1.5581	1.1080	1.0947	1.0947	2.4071	2.4071
B2	1.5581		2.1194	2.2538	2.2538	1.2015	1.2015
H3	1.1080	2.1194		1.7537	1.7537	2.8499	2.8499
H4	1.0947	2.2538	1.7537		1.7953	3.3012	2.6829
H5	1.0947	2.2538	1.7537	1.7953		2.6829	3.3012
H6	2.4071	1.2015	2.8499	3.3012	2.6829		2.0610
H7	2.4071	1.2015	2.8499	2.6829	3.3012	2.0610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.945	C1	B2	H7	120.945
B2	C1	H3	105.671	B2	C1	H4	114.234
B2	C1	H5	114.234	H3	C1	H4	105.963
H3	C1	H5	105.963	H4	C1	H5	109.987
H6	B2	H7	118.106

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.674
2	B	0.125
3	H	0.127
4	H	0.128
5	H	0.128
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.091	-0.708	0.000	0.714
CHELPG
AIM
ESP

	x	y	z
x	3.835	-0.036	0.000
y	-0.036	5.269	0.000
z	0.000	0.000	4.477

<r²>	29.498
(<r²>)^1/2	5.431

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)