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	hartrees
Energy at 0K	-65.826047
Energy at 298.15K	-65.829919
HF Energy	-65.826047
Nuclear repulsion energy	31.605197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2999	12.94
2	A'	2905	2887	4.20
3	A'	2501	2486	108.65
4	A'	1397	1389	2.39
5	A'	1254	1247	78.08
6	A'	1182	1175	8.37
7	A'	1038	1031	49.18
8	A'	962	956	10.01
9	A'	496	493	0.64
10	A"	3076	3057	14.00
11	A"	2576	2560	144.76
12	A"	1342	1333	4.28
13	A"	1014	1008	16.82
14	A"	651	647	0.96
15	A"	178	177	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	-0.683	0.000
B2	-0.022	0.872	0.000
H3	1.072	-0.924	0.000
H4	-0.427	-1.163	0.909
H5	-0.427	-1.163	-0.909
H6	0.013	1.494	-1.042
H7	0.013	1.494	1.042

	C1	B2	H3	H4	H5	H6	H7
C1		1.5542	1.1202	1.1052	1.1052	2.4136	2.4136
B2	1.5542		2.1029	2.2652	2.2652	1.2141	1.2141
H3	1.1202	2.1029		1.7689	1.7689	2.8382	2.8382
H4	1.1052	2.2652	1.7689		1.8185	3.3261	2.6971
H5	1.1052	2.2652	1.7689	1.8185		2.6971	3.3261
H6	2.4136	1.2141	2.8382	3.3261	2.6971		2.0833
H7	2.4136	1.2141	2.8382	2.6971	3.3261	2.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.860	C1	B2	H7	120.860
B2	C1	H3	102.471	B2	C1	H4	115.779
B2	C1	H5	115.779	H3	C1	H4	105.284
H3	C1	H5	105.284	H4	C1	H5	110.706
H6	B2	H7	118.167

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/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	0.760
2	B	-1.172
3	H	-0.244
4	H	-0.316
5	H	-0.316
6	H	0.644
7	H	0.644

	x	y	z	Total
	0.118	-0.767	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	3.979	-0.053	0.000
y	-0.053	5.463	0.000
z	0.000	0.000	4.663

<r²>	29.668
(<r²>)^1/2	5.447

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)