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	hartrees
Energy at 0K	-65.910910
Energy at 298.15K	-65.914863
HF Energy	-65.910910
Nuclear repulsion energy	31.974706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2969	12.05
2	A'	2989	2865	4.61
3	A'	2575	2468	115.72
4	A'	1472	1411	2.49
5	A'	1320	1265	76.13
6	A'	1248	1196	15.65
7	A'	1078	1034	59.46
8	A'	982	941	12.91
9	A'	536	513	0.73
10	A"	3150	3019	14.24
11	A"	2644	2534	159.36
12	A"	1422	1363	4.46
13	A"	1060	1016	18.62
14	A"	678	650	1.07
15	A"	181	174	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.679	0.000
B2	-0.020	0.866	0.000
H3	1.052	-0.930	0.000
H4	-0.430	-1.144	0.893
H5	-0.430	-1.144	-0.893
H6	0.015	1.480	-1.023
H7	0.015	1.480	1.023

	C1	B2	H3	H4	H5	H6	H7
C1		1.5451	1.1016	1.0874	1.0874	2.3891	2.3891
B2	1.5451		2.0922	2.2376	2.2376	1.1937	1.1937
H3	1.1016	2.0922		1.7440	1.7440	2.8163	2.8163
H4	1.0874	2.2376	1.7440		1.7865	3.2794	2.6642
H5	1.0874	2.2376	1.7440	1.7865		2.6642	3.2794
H6	2.3891	1.1937	2.8163	3.2794	2.6642		2.0470
H7	2.3891	1.1937	2.8163	2.6642	3.2794	2.0470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.919	C1	B2	H7	120.919
B2	C1	H3	103.184	B2	C1	H4	115.322
B2	C1	H5	115.322	H3	C1	H4	105.642
H3	C1	H5	105.642	H4	C1	H5	110.470
H6	B2	H7	118.052

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B1B95/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	-0.950
2	B	-0.079
3	H	0.332
4	H	0.330
5	H	0.330
6	H	0.018
7	H	0.018

	x	y	z	Total
	0.098	-0.698	0.000	0.705
CHELPG
AIM
ESP

	x	y	z
x	3.776	-0.040	0.000
y	-0.040	5.060	0.000
z	0.000	0.000	4.377

<r²>	29.082
(<r²>)^1/2	5.393

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)