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	hartrees
Energy at 0K	-65.945701
Energy at 298.15K	-65.949642
HF Energy	-65.945701
Nuclear repulsion energy	31.907789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2962	11.87
2	A'	2990	2865	3.83
3	A'	2573	2465	110.20
4	A'	1474	1412	2.67
5	A'	1323	1268	71.60
6	A'	1247	1195	16.77
7	A'	1082	1037	58.90
8	A'	979	938	12.18
9	A'	553	529	0.56
10	A"	3143	3012	13.69
11	A"	2643	2532	150.31
12	A"	1425	1366	4.67
13	A"	1061	1017	18.41
14	A"	682	654	0.89
15	A"	164	157	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.680	0.000
B2	-0.019	0.868	0.000
H3	1.052	-0.942	0.000
H4	-0.435	-1.143	0.894
H5	-0.435	-1.143	-0.894
H6	0.014	1.484	-1.025
H7	0.014	1.484	1.025

	C1	B2	H3	H4	H5	H6	H7
C1		1.5487	1.1028	1.0895	1.0895	2.3947	2.3947
B2	1.5487		2.1034	2.2401	2.2401	1.1960	1.1960
H3	1.1028	2.1034		1.7473	1.7473	2.8305	2.8305
H4	1.0895	2.2401	1.7473		1.7887	3.2839	2.6678
H5	1.0895	2.2401	1.7473	1.7887		2.6678	3.2839
H6	2.3947	1.1960	2.8305	3.2839	2.6678		2.0502
H7	2.3947	1.1960	2.8305	2.6678	3.2839	2.0502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.959	C1	B2	H7	120.959
B2	C1	H3	103.712	B2	C1	H4	115.123
B2	C1	H5	115.123	H3	C1	H4	105.691
H3	C1	H5	105.691	H4	C1	H5	110.346
H6	B2	H7	117.985

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/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	-0.622
2	B	-0.149
3	H	0.244
4	H	0.224
5	H	0.224
6	H	0.040
7	H	0.040

	x	y	z	Total
	0.096	-0.685	0.000	0.692
CHELPG
AIM
ESP

	x	y	z
x	3.771	-0.037	0.000
y	-0.037	5.037	0.000
z	0.000	0.000	4.364

<r²>	29.154
(<r²>)^1/2	5.399

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)