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	hartrees
Energy at 0K	-65.950210
Energy at 298.15K	-65.954069
HF Energy	-65.950210
Nuclear repulsion energy	31.877784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3097	13.05
2	A'	2993	2993	3.60
3	A'	2553	2553	113.20
4	A'	1488	1488	2.90
5	A'	1338	1338	67.74
6	A'	1255	1255	20.19
7	A'	1079	1079	62.94
8	A'	973	973	13.57
9	A'	571	571	0.44
10	A"	3148	3148	15.45
11	A"	2624	2624	156.46
12	A"	1434	1434	4.59
13	A"	1070	1070	19.31
14	A"	697	697	0.95
15	A"	105	105	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.682	0.000
B2	-0.018	0.871	0.000
H3	1.051	-0.947	0.000
H4	-0.440	-1.140	0.894
H5	-0.440	-1.140	-0.894
H6	0.014	1.484	-1.026
H7	0.014	1.484	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5529	1.1014	1.0889	1.0889	2.3973	2.3973
B2	1.5529		2.1090	2.2406	2.2406	1.1959	1.1959
H3	1.1014	2.1090		1.7484	1.7484	2.8353	2.8353
H4	1.0889	2.2406	1.7484		1.7871	3.2831	2.6668
H5	1.0889	2.2406	1.7484	1.7871		2.6668	3.2831
H6	2.3973	1.1959	2.8353	3.2831	2.6668		2.0519
H7	2.3973	1.1959	2.8353	2.6668	3.2831	2.0519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.868	C1	B2	H7	120.868
B2	C1	H3	103.921	B2	C1	H4	114.877
B2	C1	H5	114.877	H3	C1	H4	105.922
H3	C1	H5	105.922	H4	C1	H5	110.285
H6	B2	H7	118.167

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/cc-pVQZ

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	-0.154
2	B	0.387
3	H	0.023
4	H	0.016
5	H	0.016
6	H	-0.143
7	H	-0.143

	x	y	z	Total
	0.088	-0.652	0.000	0.658
CHELPG
AIM
ESP

	x	y	z
x	3.649	-0.025	0.000
y	-0.025	4.883	0.000
z	0.000	0.000	4.289

<r²>	29.196
(<r²>)^1/2	5.403

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)