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	hartrees
Energy at 0K	-65.921219
Energy at 298.15K	-65.925137
HF Energy	-65.921219
Nuclear repulsion energy	31.645161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2962	13.17
2	A'	3002	2859	2.15
3	A'	2565	2444	119.93
4	A'	1462	1392	2.37
5	A'	1321	1259	66.80
6	A'	1233	1175	17.54
7	A'	1072	1021	64.53
8	A'	975	929	13.36
9	A'	562	535	0.65
10	A"	3166	3016	12.88
11	A"	2641	2515	170.03
12	A"	1410	1343	3.75
13	A"	1055	1005	19.66
14	A"	684	651	0.82
15	A"	152	145	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.685	0.000
B2	-0.020	0.874	0.000
H3	1.063	-0.942	0.000
H4	-0.439	-1.151	0.903
H5	-0.439	-1.151	-0.903
H6	0.016	1.494	-1.038
H7	0.016	1.494	1.038

	C1	B2	H3	H4	H5	H6	H7
C1		1.5587	1.1125	1.0998	1.0998	2.4140	2.4140
B2	1.5587		2.1137	2.2564	2.2564	1.2098	1.2098
H3	1.1125	2.1137		1.7655	1.7655	2.8473	2.8473
H4	1.0998	2.2564	1.7655		1.8069	3.3125	2.6872
H5	1.0998	2.2564	1.7655	1.8069		2.6872	3.3125
H6	2.4140	1.2098	2.8473	3.3125	2.6872		2.0762
H7	2.4140	1.2098	2.8473	2.6872	3.3125	2.0762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.848	C1	B2	H7	120.848
B2	C1	H3	103.340	B2	C1	H4	115.062
B2	C1	H5	115.062	H3	C1	H4	105.881
H3	C1	H5	105.881	H4	C1	H5	110.473
H6	B2	H7	118.193

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.138
2	B	0.044
3	H	0.065
4	H	0.048
5	H	0.048
6	H	-0.034
7	H	-0.034

	x	y	z	Total
	0.122	-0.702	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	3.035	-0.029	0.000
y	-0.029	4.489	0.000
z	0.000	0.000	3.957

<r²>	29.373
(<r²>)^1/2	5.420

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)