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	hartrees
Energy at 0K	-65.945486
Energy at 298.15K	-65.949403
HF Energy	-65.945486
Nuclear repulsion energy	31.861047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2963	13.31
2	A'	2993	2863	3.74
3	A'	2556	2445	113.14
4	A'	1489	1424	2.88
5	A'	1337	1279	67.41
6	A'	1255	1200	20.74
7	A'	1081	1034	61.57
8	A'	972	930	13.22
9	A'	572	547	0.46
10	A"	3147	3010	16.00
11	A"	2628	2514	156.16
12	A"	1434	1372	4.64
13	A"	1069	1023	18.46
14	A"	695	664	1.12
15	A"	137	131	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.683	0.000
B2	-0.018	0.871	0.000
H3	1.051	-0.948	0.000
H4	-0.440	-1.141	0.894
H5	-0.440	-1.141	-0.894
H6	0.014	1.485	-1.026
H7	0.014	1.485	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5540	1.1019	1.0894	1.0894	2.3986	2.3986
B2	1.5540		2.1105	2.2417	2.2417	1.1963	1.1963
H3	1.1019	2.1105		1.7491	1.7491	2.8371	2.8371
H4	1.0894	2.2417	1.7491		1.7878	3.2845	2.6680
H5	1.0894	2.2417	1.7491	1.7878		2.6680	3.2845
H6	2.3986	1.1963	2.8371	3.2845	2.6680		2.0527
H7	2.3986	1.1963	2.8371	2.6680	3.2845	2.0527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.865	C1	B2	H7	120.865
B2	C1	H3	103.943	B2	C1	H4	114.863
B2	C1	H5	114.863	H3	C1	H4	105.925
H3	C1	H5	105.925	H4	C1	H5	110.289
H6	B2	H7	118.175

All results from a given calculation for CH₃BH₂ (methylborane)

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

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	-0.904
2	B	-0.062
3	H	0.319
4	H	0.292
5	H	0.292
6	H	0.031
7	H	0.031

	x	y	z	Total
	0.085	-0.646	0.000	0.652
CHELPG
AIM
ESP

	x	y	z
x	3.796	-0.034	0.000
y	-0.034	4.998	0.000
z	0.000	0.000	4.377

<r²>	29.233
(<r²>)^1/2	5.407

All results from a given calculation for CH3BH2 (methylborane)

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

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)