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	hartrees
Energy at 0K	-65.890825
Energy at 298.15K	-65.894761
HF Energy	-65.890825
Nuclear repulsion energy	31.823979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2981	13.04
2	A'	2998	2872	4.39
3	A'	2565	2457	117.05
4	A'	1446	1385	2.59
5	A'	1303	1248	80.14
6	A'	1227	1175	11.21
7	A'	1067	1022	56.93
8	A'	983	941	11.15
9	A'	518	496	0.80
10	A"	3171	3037	14.55
11	A"	2638	2527	159.91
12	A"	1393	1334	4.15
13	A"	1048	1003	18.66
14	A"	670	642	1.21
15	A"	186	178	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.680	0.000
B2	-0.021	0.868	0.000
H3	1.061	-0.925	0.000
H4	-0.429	-1.151	0.900
H5	-0.429	-1.151	-0.900
H6	0.014	1.485	-1.033
H7	0.014	1.485	1.033

	C1	B2	H3	H4	H5	H6	H7
C1		1.5479	1.1091	1.0948	1.0948	2.3994	2.3994
B2	1.5479		2.0934	2.2475	2.2475	1.2038	1.2038
H3	1.1091	2.0934		1.7556	1.7556	2.8231	2.8231
H4	1.0948	2.2475	1.7556		1.8006	3.2987	2.6763
H5	1.0948	2.2475	1.7556	1.8006		2.6763	3.2987
H6	2.3994	1.2038	2.8231	3.2987	2.6763		2.0654
H7	2.3994	1.2038	2.8231	2.6763	3.2987	2.0654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.868	C1	B2	H7	120.868
B2	C1	H3	102.722	B2	C1	H4	115.453
B2	C1	H5	115.453	H3	C1	H4	105.609
H3	C1	H5	105.609	H4	C1	H5	110.643
H6	B2	H7	118.154

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B1B95/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	0.731
2	B	-0.854
3	H	-0.262
4	H	-0.326
5	H	-0.326
6	H	0.519
7	H	0.519

	x	y	z	Total
	0.102	-0.705	0.000	0.713
CHELPG
AIM
ESP

	x	y	z
x	3.811	-0.043	0.000
y	-0.043	5.125	0.000
z	0.000	0.000	4.454

<r²>	29.296
(<r²>)^1/2	5.413

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)