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	hartrees
Energy at 0K	-65.891161
Energy at 298.15K	-65.895118
HF Energy	-65.796168
Nuclear repulsion energy	31.890624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2969	12.83
2	A'	2986	2870	4.41
3	A'	2597	2495	111.60
4	A'	1491	1433	2.14
5	A'	1338	1286	67.54
6	A'	1268	1219	21.55
7	A'	1098	1055	61.84
8	A'	976	938	12.83
9	A'	565	543	0.67
10	A"	3140	3017	16.14
11	A"	2665	2561	156.65
12	A"	1444	1388	4.08
13	A"	1074	1032	18.14
14	A"	690	663	1.36
15	A"	162	156	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.682	0.000
B2	-0.018	0.872	0.000
H3	1.051	-0.949	0.000
H4	-0.439	-1.141	0.893
H5	-0.439	-1.141	-0.893
H6	0.014	1.483	-1.022
H7	0.014	1.483	1.022

	C1	B2	H3	H4	H5	H6	H7
C1		1.5540	1.1017	1.0885	1.0885	2.3951	2.3951
B2	1.5540		2.1113	2.2420	2.2420	1.1917	1.1917
H3	1.1017	2.1113		1.7474	1.7474	2.8349	2.8349
H4	1.0885	2.2420	1.7474		1.7855	3.2805	2.6667
H5	1.0885	2.2420	1.7474	1.7855		2.6667	3.2805
H6	2.3951	1.1917	2.8349	3.2805	2.6667		2.0444
H7	2.3951	1.1917	2.8349	2.6667	3.2805	2.0444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.885	C1	B2	H7	120.885
B2	C1	H3	104.010	B2	C1	H4	114.945
B2	C1	H5	114.945	H3	C1	H4	105.840
H3	C1	H5	105.840	H4	C1	H5	110.208
H6	B2	H7	118.136

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B2PLYP/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	-0.791
2	B	-0.036
3	H	0.277
4	H	0.277
5	H	0.277
6	H	-0.002
7	H	-0.002

	x	y	z	Total
	0.079	-0.612	0.000	0.617
CHELPG
AIM
ESP

	x	y	z
x	3.765	-0.039	-0.000
y	-0.039	4.989	0.000
z	-0.000	0.000	4.341

<r²>	29.311
(<r²>)^1/2	5.414

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)