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	hartrees
Energy at 0K	-65.543510
Energy at 298.15K	-65.547409
HF Energy	-65.543510
Nuclear repulsion energy	31.919094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	2966	8.31
2	A'	2898	2851	6.39
3	A'	2498	2457	96.43
4	A'	1423	1400	8.21
5	A'	1283	1263	105.13
6	A'	1182	1163	6.32
7	A'	1034	1017	51.57
8	A'	981	965	12.70
9	A'	489	481	2.05
10	A"	3074	3024	7.91
11	A"	2576	2534	126.90
12	A"	1372	1349	9.01
13	A"	1023	1006	20.95
14	A"	660	649	0.20
15	A"	199	196	4.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	-0.671	0.000
B2	-0.025	0.858	0.000
H3	1.068	-0.900	0.000
H4	-0.416	-1.159	0.905
H5	-0.416	-1.159	-0.905
H6	0.017	1.478	-1.036
H7	0.017	1.478	1.036

	C1	B2	H3	H4	H5	H6	H7
C1		1.5295	1.1162	1.1002	1.1002	2.3859	2.3859
B2	1.5295		2.0699	2.2453	2.2453	1.2075	1.2075
H3	1.1162	2.0699		1.7571	1.7571	2.7982	2.7982
H4	1.1002	2.2453	1.7571		1.8108	3.3026	2.6752
H5	1.1002	2.2453	1.7571	1.8108		2.6752	3.3026
H6	2.3859	1.2075	2.7982	3.3026	2.6752		2.0712
H7	2.3859	1.2075	2.7982	2.6752	3.3026	2.0712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.871	C1	B2	H7	120.871
B2	C1	H3	101.820	B2	C1	H4	116.315
B2	C1	H5	116.315	H3	C1	H4	104.891
H3	C1	H5	104.891	H4	C1	H5	110.761
H6	B2	H7	118.101

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: LSDA/6-311G*

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	-0.903
2	B	-0.028
3	H	0.257
4	H	0.255
5	H	0.255
6	H	0.082
7	H	0.082

	x	y	z	Total
	0.199	-0.863	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	3.125	-0.035	0.000
y	-0.035	4.885	0.000
z	0.000	0.000	4.214

<r²>	29.173
(<r²>)^1/2	5.401

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)