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	hartrees
Energy at 0K	-65.921161
Energy at 298.15K	-65.925078
HF Energy	-65.921161
Nuclear repulsion energy	31.722691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2978	14.21
2	A'	2981	2876	3.69
3	A'	2555	2465	113.70
4	A'	1443	1392	2.49
5	A'	1301	1255	74.48
6	A'	1223	1180	13.14
7	A'	1069	1031	55.77
8	A'	976	941	10.64
9	A'	535	516	0.59
10	A"	3143	3032	15.84
11	A"	2629	2536	153.98
12	A"	1393	1343	4.26
13	A"	1045	1008	18.20
14	A"	672	649	1.00
15	A"	166	160	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.682	0.000
B2	-0.020	0.871	0.000
H3	1.061	-0.941	0.000
H4	-0.436	-1.151	0.902
H5	-0.436	-1.151	-0.902
H6	0.014	1.491	-1.035
H7	0.014	1.491	1.035

	C1	B2	H3	H4	H5	H6	H7
C1		1.5531	1.1116	1.0982	1.0982	2.4075	2.4075
B2	1.5531		2.1099	2.2526	2.2526	1.2068	1.2068
H3	1.1116	2.1099		1.7601	1.7601	2.8433	2.8433
H4	1.0982	2.2526	1.7601		1.8039	3.3066	2.6835
H5	1.0982	2.2526	1.7601	1.8039		2.6835	3.3066
H6	2.4075	1.2068	2.8433	3.3066	2.6835		2.0692
H7	2.4075	1.2068	2.8433	2.6835	3.3066	2.0692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.937	C1	B2	H7	120.937
B2	C1	H3	103.464	B2	C1	H4	115.264
B2	C1	H5	115.264	H3	C1	H4	105.595
H3	C1	H5	105.595	H4	C1	H5	110.427
H6	B2	H7	118.027

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.615
2	B	-0.780
3	H	-0.221
4	H	-0.279
5	H	-0.279
6	H	0.472
7	H	0.472

	x	y	z	Total
	0.098	-0.694	0.000	0.700
CHELPG
AIM
ESP

	x	y	z
x	3.824	-0.041	0.000
y	-0.041	5.144	0.000
z	0.000	0.000	4.466

<r²>	29.410
(<r²>)^1/2	5.423

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)