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	hartrees
Energy at 0K	-65.448032
Energy at 298.15K	-65.452019
HF Energy	-65.448032
Nuclear repulsion energy	31.668444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2915	25.97
2	A'	3112	2834	8.62
3	A'	2643	2407	134.11
4	A'	1567	1427	2.00
5	A'	1428	1301	51.93
6	A'	1323	1205	38.04
7	A'	1148	1045	71.56
8	A'	990	902	11.41
9	A'	629	573	1.58
10	A"	3246	2956	33.28
11	A"	2703	2461	203.49
12	A"	1527	1391	3.29
13	A"	1131	1030	21.39
14	A"	717	653	2.51
15	A"	132	120	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.691	0.000
B2	-0.014	0.880	0.000
H3	1.047	-0.983	0.000
H4	-0.457	-1.136	0.892
H5	-0.457	-1.136	-0.892
H6	0.012	1.498	-1.030
H7	0.012	1.498	1.030

	C1	B2	H3	H4	H5	H6	H7
C1		1.5711	1.1009	1.0907	1.0907	2.4193	2.4193
B2	1.5711		2.1444	2.2486	2.2486	1.2012	1.2012
H3	1.1009	2.1444		1.7552	1.7552	2.8790	2.8790
H4	1.0907	2.2486	1.7552		1.7843	3.2941	2.6789
H5	1.0907	2.2486	1.7552	1.7843		2.6789	3.2941
H6	2.4193	1.2012	2.8790	3.2941	2.6789		2.0595
H7	2.4193	1.2012	2.8790	2.6789	3.2941	2.0595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.959	C1	B2	H7	120.959
B2	C1	H3	105.391	B2	C1	H4	114.074
B2	C1	H5	114.074	H3	C1	H4	106.428
H3	C1	H5	106.428	H4	C1	H5	109.764
H6	B2	H7	118.019

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HF/aug-cc-pVDZ

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	0.351
2	B	-0.231
3	H	-0.183
4	H	-0.222
5	H	-0.222
6	H	0.254
7	H	0.254

	x	y	z	Total
	0.040	-0.498	0.000	0.500
CHELPG
AIM
ESP

	x	y	z
x	3.618	-0.015	0.000
y	-0.015	4.642	0.000
z	0.000	0.000	4.218

<r²>	29.685
(<r²>)^1/2	5.448

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)