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	hartrees
Energy at 0K	-65.924430
Energy at 298.15K	-65.928344
HF Energy	-65.924430
Nuclear repulsion energy	31.692866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2970	15.57
2	A'	2995	2867	3.57
3	A'	2553	2444	117.72
4	A'	1458	1396	2.92
5	A'	1317	1260	72.04
6	A'	1234	1182	15.94
7	A'	1071	1026	59.21
8	A'	973	931	11.28
9	A'	556	532	0.47
10	A"	3157	3022	17.71
11	A"	2627	2515	162.24
12	A"	1407	1347	4.42
13	A"	1055	1010	18.74
14	A"	681	652	1.25
15	A"	151	144	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.684	0.000
B2	-0.019	0.873	0.000
H3	1.060	-0.947	0.000
H4	-0.440	-1.148	0.901
H5	-0.440	-1.148	-0.901
H6	0.014	1.491	-1.036
H7	0.014	1.491	1.036

	C1	B2	H3	H4	H5	H6	H7
C1		1.5575	1.1104	1.0977	1.0977	2.4099	2.4099
B2	1.5575		2.1155	2.2528	2.2528	1.2066	1.2066
H3	1.1104	2.1155		1.7618	1.7618	2.8478	2.8478
H4	1.0977	2.2528	1.7618		1.8027	3.3052	2.6816
H5	1.0977	2.2528	1.7618	1.8027		2.6816	3.3052
H6	2.4099	1.2066	2.8478	3.3052	2.6816		2.0712
H7	2.4099	1.2066	2.8478	2.6816	3.3052	2.0712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.823	C1	B2	H7	120.823
B2	C1	H3	103.658	B2	C1	H4	114.985
B2	C1	H5	114.985	H3	C1	H4	105.855
H3	C1	H5	105.855	H4	C1	H5	110.400
H6	B2	H7	118.255

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/aug-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	0.655
2	B	-0.799
3	H	-0.233
4	H	-0.287
5	H	-0.287
6	H	0.475
7	H	0.475

	x	y	z	Total
	0.086	-0.637	0.000	0.643
CHELPG
AIM
ESP

	x	y	z
x	3.853	-0.037	0.000
y	-0.037	5.083	0.000
z	0.000	0.000	4.469

<r²>	29.466
(<r²>)^1/2	5.428

All results from a given calculation for CH3BH2 (methylborane)

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

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)