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	hartrees
Energy at 0K	-65.535185
Energy at 298.15K	-65.539079
HF Energy	-65.535185
Nuclear repulsion energy	31.898389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	2990	5.41
2	A'	2909	2862	7.21
3	A'	2529	2489	84.78
4	A'	1400	1378	2.61
5	A'	1259	1238	80.52
6	A'	1180	1161	1.48
7	A'	1036	1019	49.08
8	A'	985	969	12.63
9	A'	455	448	2.68
10	A"	3100	3051	4.75
11	A"	2610	2568	105.66
12	A"	1340	1319	4.59
13	A"	1012	996	17.40
14	A"	646	636	0.05
15	A"	222	218	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	-0.673	0.000
B2	-0.027	0.859	0.000
H3	1.073	-0.874	0.000
H4	-0.406	-1.168	0.906
H5	-0.406	-1.168	-0.906
H6	0.018	1.477	-1.036
H7	0.018	1.477	1.036

	C1	B2	H3	H4	H5	H6	H7
C1		1.5325	1.1175	1.1001	1.1001	2.3876	2.3876
B2	1.5325		2.0521	2.2529	2.2529	1.2072	1.2072
H3	1.1175	2.0521		1.7592	1.7592	2.7772	2.7772
H4	1.1001	2.2529	1.7592		1.8128	3.3092	2.6824
H5	1.1001	2.2529	1.7592	1.8128		2.6824	3.3092
H6	2.3876	1.2072	2.7772	3.3092	2.6824		2.0718
H7	2.3876	1.2072	2.7772	2.6824	3.3092	2.0718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.804	C1	B2	H7	120.804
B2	C1	H3	100.326	B2	C1	H4	116.731
B2	C1	H5	116.731	H3	C1	H4	104.984
H3	C1	H5	104.984	H4	C1	H5	110.954
H6	B2	H7	118.216

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.449
2	B	-0.066
3	H	0.184
4	H	0.160
5	H	0.160
6	H	0.006
7	H	0.006

	x	y	z	Total
	0.202	-0.944	0.000	0.966
CHELPG
AIM
ESP

	x	y	z
x	3.066	-0.021	0.000
y	-0.021	4.548	0.000
z	0.000	0.000	3.858

<r²>	28.842
(<r²>)^1/2	5.370

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)