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	hartrees
Energy at 0K	-65.902968
Energy at 298.15K	-65.906872
HF Energy	-65.902968
Nuclear repulsion energy	31.720096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2967	16.30
2	A'	2999	2872	2.80
3	A'	2582	2473	111.10
4	A'	1517	1453	5.38
5	A'	1384	1326	73.79
6	A'	1265	1212	31.75
7	A'	1100	1054	78.44
8	A'	987	945	12.30
9	A'	625	599	0.49
10	A"	3150	3017	19.88
11	A"	2657	2545	169.09
12	A"	1482	1419	7.21
13	A"	1088	1042	25.30
14	A"	704	674	0.18
15	A"	108	104	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.685	0.000
B2	-0.015	0.874	0.000
H3	1.050	-0.988	0.000
H4	-0.457	-1.134	0.896
H5	-0.457	-1.134	-0.896
H6	0.012	1.495	-1.027
H7	0.012	1.495	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5590	1.1072	1.0956	1.0956	2.4100	2.4100
B2	1.5590		2.1456	2.2432	2.2432	1.2006	1.2006
H3	1.1072	2.1456		1.7591	1.7591	2.8811	2.8811
H4	1.0956	2.2432	1.7591		1.7925	3.2912	2.6739
H5	1.0956	2.2432	1.7591	1.7925		2.6739	3.2912
H6	2.4100	1.2006	2.8811	3.2912	2.6739		2.0545
H7	2.4100	1.2006	2.8811	2.6739	3.2912	2.0545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.141	C1	B2	H7	121.141
B2	C1	H3	105.920	B2	C1	H4	114.207
B2	C1	H5	114.207	H3	C1	H4	105.987
H3	C1	H5	105.987	H4	C1	H5	109.776
H6	B2	H7	117.654

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	-0.684
2	B	0.236
3	H	0.182
4	H	0.175
5	H	0.175
6	H	-0.042
7	H	-0.042

	x	y	z	Total
	0.153	-0.729	0.000	0.745
CHELPG
AIM
ESP

	x	y	z
x	2.677	-0.025	0.000
y	-0.025	4.124	0.000
z	0.000	0.000	3.670

<r²>	29.236
(<r²>)^1/2	5.407

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)