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	hartrees
Energy at 0K	-65.834246
Energy at 298.15K	-65.838158
HF Energy	-65.834246
Nuclear repulsion energy	31.743594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2979	15.05
2	A'	3011	2881	2.50
3	A'	2587	2475	108.21
4	A'	1520	1454	5.73
5	A'	1387	1327	75.73
6	A'	1266	1211	31.05
7	A'	1101	1053	78.02
8	A'	993	950	12.01
9	A'	625	598	0.50
10	A"	3167	3029	17.95
11	A"	2664	2548	165.16
12	A"	1484	1420	7.50
13	A"	1090	1043	25.34
14	A"	704	673	0.17
15	A"	112	107	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.684	0.000
B2	-0.015	0.873	0.000
H3	1.050	-0.986	0.000
H4	-0.456	-1.133	0.896
H5	-0.456	-1.133	-0.896
H6	0.013	1.494	-1.028
H7	0.013	1.494	1.028

	C1	B2	H3	H4	H5	H6	H7
C1		1.5572	1.1066	1.0949	1.0949	2.4084	2.4084
B2	1.5572		2.1425	2.2410	2.2410	1.2008	1.2008
H3	1.1066	2.1425		1.7583	1.7583	2.8779	2.8779
H4	1.0949	2.2410	1.7583		1.7918	3.2894	2.6716
H5	1.0949	2.2410	1.7583	1.7918		2.6716	3.2894
H6	2.4084	1.2008	2.8779	3.2894	2.6716		2.0551
H7	2.4084	1.2008	2.8779	2.6716	3.2894	2.0551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.128	C1	B2	H7	121.128
B2	C1	H3	105.843	B2	C1	H4	114.204
B2	C1	H5	114.204	H3	C1	H4	106.007
H3	C1	H5	106.007	H4	C1	H5	109.816
H6	B2	H7	117.678

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HSEh1PBE/6-31G

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	-0.695
2	B	0.231
3	H	0.185
4	H	0.178
5	H	0.178
6	H	-0.038
7	H	-0.038

	x	y	z	Total
	0.154	-0.724	0.000	0.740
CHELPG
AIM
ESP

	x	y	z
x	2.666	-0.023	0.000
y	-0.023	4.105	0.000
z	0.000	0.000	3.660

<r²>	29.226
(<r²>)^1/2	5.406

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)