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	hartrees
Energy at 0K	-65.107407
Energy at 298.15K	-65.111313
HF Energy	-65.107407
Nuclear repulsion energy	31.879569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3054	4.07
2	A'	3311	2923	11.61
3	A'	2986	2636	14.67
4	A'	1683	1486	1.36
5	A'	1531	1352	46.05
6	A'	1427	1260	37.29
7	A'	1190	1050	109.09
8	A'	1068	943	15.38
9	A'	705	622	0.44
10	A"	3524	3111	0.04
11	A"	3125	2759	17.32
12	A"	1656	1462	4.04
13	A"	1193	1053	24.54
14	A"	777	686	0.07
15	A"	121	106	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.682	0.000
B2	-0.013	0.876	0.000
H3	1.047	-0.992	0.000
H4	-0.464	-1.125	0.895
H5	-0.464	-1.125	-0.895
H6	0.011	1.477	-1.009
H7	0.011	1.477	1.009

	C1	B2	H3	H4	H5	H6	H7
C1		1.5583	1.1044	1.0956	1.0956	2.3833	2.3833
B2	1.5583		2.1476	2.2379	2.2379	1.1744	1.1744
H3	1.1044	2.1476		1.7615	1.7615	2.8611	2.8611
H4	1.0956	2.2379	1.7615		1.7895	3.2586	2.6472
H5	1.0956	2.2379	1.7615	1.7895		2.6472	3.2586
H6	2.3833	1.1744	2.8611	3.2586	2.6472		2.0175
H7	2.3833	1.1744	2.8611	2.6472	3.2586	2.0175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.774	C1	B2	H7	120.774
B2	C1	H3	106.268	B2	C1	H4	113.833
B2	C1	H5	113.833	H3	C1	H4	106.395
H3	C1	H5	106.395	H4	C1	H5	109.514
H6	B2	H7	118.400

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B1B95/STO-3G

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	-0.342
2	B	0.189
3	H	0.092
4	H	0.081
5	H	0.081
6	H	-0.050
7	H	-0.050

	x	y	z	Total
	0.129	-0.550	0.000	0.565
CHELPG
AIM
ESP

	x	y	z
x	1.389	-0.040	0.000
y	-0.040	2.028	0.000
z	0.000	0.000	1.695

<r²>	28.274
(<r²>)^1/2	5.317

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)