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	hartrees
Energy at 0K	-65.558297
Energy at 298.15K	-65.562200
HF Energy	-65.558297
Nuclear repulsion energy	31.986610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2988	6.32
2	A'	2892	2864	7.18
3	A'	2510	2486	92.59
4	A'	1396	1383	5.03
5	A'	1255	1244	92.56
6	A'	1180	1169	1.86
7	A'	1032	1023	44.31
8	A'	981	972	11.98
9	A'	467	463	1.23
10	A"	3077	3048	4.57
11	A"	2587	2562	119.60
12	A"	1331	1319	6.65
13	A"	1016	1006	17.03
14	A"	653	646	0.44
15	A"	212	210	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	-0.671	0.000
B2	-0.026	0.856	0.000
H3	1.070	-0.880	0.000
H4	-0.409	-1.160	0.905
H5	-0.409	-1.160	-0.905
H6	0.015	1.473	-1.033
H7	0.015	1.473	1.033

	C1	B2	H3	H4	H5	H6	H7
C1		1.5273	1.1151	1.0977	1.0977	2.3807	2.3807
B2	1.5273		2.0528	2.2426	2.2426	1.2043	1.2043
H3	1.1151	2.0528		1.7557	1.7557	2.7779	2.7779
H4	1.0977	2.2426	1.7557		1.8110	3.2970	2.6697
H5	1.0977	2.2426	1.7557	1.8110		2.6697	3.2970
H6	2.3807	1.2043	2.7779	3.2970	2.6697		2.0666
H7	2.3807	1.2043	2.7779	2.6697	3.2970	2.0666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.827	C1	B2	H7	120.827
B2	C1	H3	100.800	B2	C1	H4	116.417
B2	C1	H5	116.417	H3	C1	H4	105.019
H3	C1	H5	105.019	H4	C1	H5	111.160
H6	B2	H7	118.193

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.689
2	B	-0.009
3	H	0.268
4	H	0.241
5	H	0.241
6	H	-0.025
7	H	-0.025

	x	y	z	Total
	0.164	-0.865	0.000	0.880
CHELPG
AIM
ESP

	x	y	z
x	3.990	-0.056	0.000
y	-0.056	5.445	0.000
z	0.000	0.000	4.633

<r²>	29.065
(<r²>)^1/2	5.391

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)