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	hartrees
Energy at 0K	-65.826589
Energy at 298.15K	-65.830476
HF Energy	-65.826589
Nuclear repulsion energy	31.673193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3023	2992	10.69
2	A'	2915	2885	3.93
3	A'	2526	2500	97.77
4	A'	1427	1412	1.05
5	A'	1274	1261	65.59
6	A'	1205	1193	9.75
7	A'	1053	1042	56.71
8	A'	965	955	12.29
9	A'	509	503	1.29
10	A"	3078	3047	12.53
11	A"	2600	2573	126.57
12	A"	1377	1363	2.98
13	A"	1025	1014	17.17
14	A"	657	650	0.26
15	A"	179	177	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	-0.683	0.000
B2	-0.022	0.873	0.000
H3	1.066	-0.929	0.000
H4	-0.428	-1.162	0.904
H5	-0.428	-1.162	-0.904
H6	0.015	1.492	-1.035
H7	0.015	1.492	1.035

	C1	B2	H3	H4	H5	H6	H7
C1		1.5555	1.1152	1.1007	1.1007	2.4090	2.4090
B2	1.5555		2.1048	2.2632	2.2632	1.2068	1.2068
H3	1.1152	2.1048		1.7614	1.7614	2.8356	2.8356
H4	1.1007	2.2632	1.7614		1.8074	3.3166	2.6941
H5	1.1007	2.2632	1.7614	1.8074		2.6941	3.3166
H6	2.4090	1.2068	2.8356	3.3166	2.6941		2.0700
H7	2.4090	1.2068	2.8356	2.6941	3.3166	2.0700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.889	C1	B2	H7	120.889
B2	C1	H3	102.774	B2	C1	H4	115.812
B2	C1	H5	115.812	H3	C1	H4	105.291
H3	C1	H5	105.291	H4	C1	H5	110.383
H6	B2	H7	118.105

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBE/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	-0.400
2	B	-0.009
3	H	0.156
4	H	0.136
5	H	0.136
6	H	-0.009
7	H	-0.009

	x	y	z	Total
	0.146	-0.835	0.000	0.848
CHELPG
AIM
ESP

	x	y	z
x	3.054	-0.025	0.000
y	-0.025	4.501	0.000
z	0.000	0.000	3.830

<r²>	29.206
(<r²>)^1/2	5.404

All results from a given calculation for CH3BH2 (methylborane)

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

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)