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	hartrees
Energy at 0K	-65.837419
Energy at 298.15K	-65.841345
HF Energy	-65.769738
Nuclear repulsion energy	31.760616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2964	14.11
2	A'	3025	2871	4.19
3	A'	2636	2502	103.51
4	A'	1530	1453	2.04
5	A'	1385	1315	60.61
6	A'	1286	1220	29.57
7	A'	1113	1057	75.98
8	A'	982	932	11.37
9	A'	587	557	0.41
10	A"	3171	3010	18.39
11	A"	2708	2570	155.47
12	A"	1493	1417	3.74
13	A"	1091	1035	20.53
14	A"	697	662	0.69
15	A"	139	131	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.685	0.000
B2	-0.016	0.876	0.000
H3	1.050	-0.970	0.000
H4	-0.450	-1.140	0.895
H5	-0.450	-1.140	-0.895
H6	0.015	1.492	-1.025
H7	0.015	1.492	1.025

	C1	B2	H3	H4	H5	H6	H7
C1		1.5609	1.1039	1.0929	1.0929	2.4065	2.4065
B2	1.5609		2.1315	2.2471	2.2471	1.1963	1.1963
H3	1.1039	2.1315		1.7546	1.7546	2.8603	2.8603
H4	1.0929	2.2471	1.7546		1.7890	3.2901	2.6754
H5	1.0929	2.2471	1.7546	1.7890		2.6754	3.2901
H6	2.4065	1.1963	2.8603	3.2901	2.6754		2.0497
H7	2.4065	1.1963	2.8603	2.6754	3.2901	2.0497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.006	C1	B2	H7	121.006
B2	C1	H3	104.935	B2	C1	H4	114.571
B2	C1	H5	114.571	H3	C1	H4	106.012
H3	C1	H5	106.012	H4	C1	H5	109.872
H6	B2	H7	117.899

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B2PLYP/6-31G*

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	-0.600
2	B	0.158
3	H	0.169
4	H	0.164
5	H	0.164
6	H	-0.028
7	H	-0.028

	x	y	z	Total
	0.115	-0.638	0.000	0.648
CHELPG
AIM
ESP

<r²>	29.248
(<r²>)^1/2	5.408

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)