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	hartrees
Energy at 0K	-65.927613
Energy at 298.15K	-65.931543
HF Energy	-65.927613
Nuclear repulsion energy	31.835166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2970	11.42
2	A'	3007	2871	3.05
3	A'	2589	2472	102.85
4	A'	1478	1411	1.42
5	A'	1326	1266	65.49
6	A'	1250	1193	14.96
7	A'	1086	1037	65.88
8	A'	982	937	12.59
9	A'	546	522	0.89
10	A"	3165	3022	12.92
11	A"	2663	2543	137.00
12	A"	1432	1368	3.32
13	A"	1060	1012	18.99
14	A"	679	648	0.42
15	A"	166	158	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.682	0.000
B2	-0.019	0.871	0.000
H3	1.054	-0.942	0.000
H4	-0.436	-1.147	0.896
H5	-0.436	-1.147	-0.896
H6	0.015	1.487	-1.027
H7	0.015	1.487	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5529	1.1047	1.0918	1.0918	2.4000	2.4000
B2	1.5529		2.1068	2.2469	2.2469	1.1980	1.1980
H3	1.1047	2.1068		1.7507	1.7507	2.8344	2.8344
H4	1.0918	2.2469	1.7507		1.7913	3.2922	2.6757
H5	1.0918	2.2469	1.7507	1.7913		2.6757	3.2922
H6	2.4000	1.1980	2.8344	3.2922	2.6757		2.0538
H7	2.4000	1.1980	2.8344	2.6757	3.2922	2.0538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.944	C1	B2	H7	120.944
B2	C1	H3	103.599	B2	C1	H4	115.223
B2	C1	H5	115.223	H3	C1	H4	105.694
H3	C1	H5	105.694	H4	C1	H5	110.235
H6	B2	H7	118.006

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.477
2	B	0.027
3	H	0.165
4	H	0.151
5	H	0.151
6	H	-0.009
7	H	-0.009

	x	y	z	Total
	0.117	-0.733	0.000	0.742
CHELPG
AIM
ESP

	x	y	z
x	2.978	-0.016	0.000
y	-0.016	4.281	0.000
z	0.000	0.000	3.741

<r²>	28.986
(<r²>)^1/2	5.384

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)