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	hartrees
Energy at 0K	-65.865246
Energy at 298.15K	-65.869188
HF Energy	-65.865246
Nuclear repulsion energy	31.859044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2970	12.11
2	A'	2992	2871	3.50
3	A'	2570	2466	108.59
4	A'	1473	1413	4.39
5	A'	1325	1272	80.46
6	A'	1241	1191	16.02
7	A'	1079	1035	64.58
8	A'	981	941	11.83
9	A'	548	526	0.74
10	A"	3148	3021	12.96
11	A"	2643	2536	148.68
12	A"	1425	1368	6.07
13	A"	1059	1016	19.92
14	A"	682	655	0.62
15	A"	169	163	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.681	0.000
B2	-0.019	0.869	0.000
H3	1.054	-0.941	0.000
H4	-0.436	-1.145	0.896
H5	-0.436	-1.145	-0.896
H6	0.015	1.486	-1.028
H7	0.015	1.486	1.028

	C1	B2	H3	H4	H5	H6	H7
C1		1.5496	1.1050	1.0919	1.0919	2.3980	2.3980
B2	1.5496		2.1048	2.2434	2.2434	1.1993	1.1993
H3	1.1050	2.1048		1.7508	1.7508	2.8333	2.8333
H4	1.0919	2.2434	1.7508		1.7923	3.2902	2.6722
H5	1.0919	2.2434	1.7508	1.7923		2.6722	3.2902
H6	2.3980	1.1993	2.8333	3.2902	2.6722		2.0560
H7	2.3980	1.1993	2.8333	2.6722	3.2902	2.0560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.942	C1	B2	H7	120.942
B2	C1	H3	103.651	B2	C1	H4	115.173
B2	C1	H5	115.173	H3	C1	H4	105.677
H3	C1	H5	105.677	H4	C1	H5	110.320
H6	B2	H7	118.011

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/TZVP

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	-0.454
2	B	0.082
3	H	0.131
4	H	0.138
5	H	0.138
6	H	-0.017
7	H	-0.017

	x	y	z	Total
	0.122	-0.688	0.000	0.699
CHELPG
AIM
ESP

	x	y	z
x	3.148	-0.011	0.000
y	-0.011	4.687	0.000
z	0.000	0.000	4.113

<r²>	29.238
(<r²>)^1/2	5.407

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)