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	hartrees
Energy at 0K	-65.468200
Energy at 298.15K	-65.472196
HF Energy	-65.468200
Nuclear repulsion energy	31.824179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	2891	23.49
2	A'	3103	2813	8.89
3	A'	2648	2400	132.85
4	A'	1591	1442	2.06
5	A'	1446	1311	49.85
6	A'	1342	1216	40.35
7	A'	1158	1050	74.96
8	A'	990	898	12.96
9	A'	640	580	1.63
10	A"	3231	2928	31.50
11	A"	2704	2451	203.27
12	A"	1552	1407	3.42
13	A"	1143	1036	21.87
14	A"	726	658	2.30
15	A"	133	120	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.689	0.000
B2	-0.012	0.878	0.000
H3	1.039	-0.990	0.000
H4	-0.457	-1.127	0.885
H5	-0.457	-1.127	-0.885
H6	0.002	1.493	-1.022
H7	0.002	1.493	1.022

	C1	B2	H3	H4	H5	H6	H7
C1		1.5673	1.0931	1.0835	1.0835	2.4088	2.4088
B2	1.5673		2.1435	2.2371	2.2371	1.1921	1.1921
H3	1.0931	2.1435		1.7437	1.7437	2.8775	2.8775
H4	1.0835	2.2371	1.7437		1.7706	3.2727	2.6632
H5	1.0835	2.2371	1.7437	1.7706		2.6632	3.2727
H6	2.4088	1.1921	2.8775	3.2727	2.6632		2.0433
H7	2.4088	1.1921	2.8775	2.6632	3.2727	2.0433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.007	C1	B2	H7	121.007
B2	C1	H3	105.976	B2	C1	H4	113.864
B2	C1	H5	113.864	H3	C1	H4	106.473
H3	C1	H5	106.473	H4	C1	H5	109.584
H6	B2	H7	117.968

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HF/Def2TZVPP

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	-0.287
2	B	0.153
3	H	0.063
4	H	0.073
5	H	0.073
6	H	-0.038
7	H	-0.038

	x	y	z	Total
	0.040	-0.497	0.000	0.498
CHELPG
AIM
ESP

	x	y	z
x	3.340	-0.004	0.000
y	-0.004	4.410	0.000
z	0.000	0.000	4.024

<r²>	29.456
(<r²>)^1/2	5.427

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)