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	hartrees
Energy at 0K	-65.950438
Energy at 298.15K	-65.954271
HF Energy	-65.950438
Nuclear repulsion energy	31.876540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3097	13.15
2	A'	2992	2992	3.51
3	A'	2553	2553	114.73
4	A'	1488	1488	2.98
5	A'	1337	1337	67.88
6	A'	1256	1256	20.37
7	A'	1078	1078	62.46
8	A'	973	973	13.81
9	A'	570	570	0.44
10	A"	3147	3147	15.43
11	A"	2625	2625	157.90
12	A"	1434	1434	4.74
13	A"	1070	1070	18.88
14	A"	698	698	1.06
15	A"	90	90	1.33

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		1.5530	1.1015	1.0890	1.0890	2.3973	2.3973
B2	1.5530		2.1090	2.2407	2.2407	1.1959	1.1959
H3	1.1015	2.1090		1.7486	1.7486	2.8352	2.8352
H4	1.0890	2.2407	1.7486		1.7872	3.2832	2.6669
H5	1.0890	2.2407	1.7486	1.7872		2.6669	3.2832
H6	2.3973	1.1959	2.8352	3.2832	2.6669		2.0521
H7	2.3973	1.1959	2.8352	2.6669	3.2832	2.0521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.861	C1	B2	H7	120.861
B2	C1	H3	103.915	B2	C1	H4	114.883
B2	C1	H5	114.883	H3	C1	H4	105.924
H3	C1	H5	105.924	H4	C1	H5	110.276
H6	B2	H7	118.180

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/aug-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	-0.229
2	B	0.576
3	H	0.058
4	H	0.084
5	H	0.084
6	H	-0.286
7	H	-0.286

	x	y	z	Total
	0.086	-0.646	0.000	0.652
CHELPG
AIM
ESP

	x	y	z
x	3.797	-0.033	0.000
y	-0.033	4.994	0.000
z	0.000	0.000	4.374

<r²>	29.203
(<r²>)^1/2	5.404

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)