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	hartrees
Energy at 0K	-65.820804
Energy at 298.15K	-65.824706
HF Energy	-65.820804
Nuclear repulsion energy	31.547099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3003	11.16
2	A'	2906	2889	3.69
3	A'	2507	2492	109.34
4	A'	1398	1389	1.58
5	A'	1258	1251	68.54
6	A'	1181	1174	9.27
7	A'	1038	1032	48.63
8	A'	964	959	12.03
9	A'	505	502	1.63
10	A"	3081	3063	10.84
11	A"	2582	2567	148.11
12	A"	1343	1335	3.18
13	A"	1013	1007	17.13
14	A"	656	652	0.38
15	A"	195	194	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	-0.683	0.000
B2	-0.023	0.872	0.000
H3	1.075	-0.917	0.000
H4	-0.424	-1.168	0.912
H5	-0.424	-1.168	-0.912
H6	0.015	1.497	-1.045
H7	0.015	1.497	1.045

	C1	B2	H3	H4	H5	H6	H7
C1		1.5553	1.1233	1.1078	1.1078	2.4187	2.4187
B2	1.5553		2.0994	2.2701	2.2701	1.2187	1.2187
H3	1.1233	2.0994		1.7730	1.7730	2.8368	2.8368
H4	1.1078	2.2701	1.7730		1.8238	3.3359	2.7048
H5	1.1078	2.2701	1.7730	1.8238		2.7048	3.3359
H6	2.4187	1.2187	2.8368	3.3359	2.7048		2.0903
H7	2.4187	1.2187	2.8368	2.7048	3.3359	2.0903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.888	C1	B2	H7	120.888
B2	C1	H3	102.008	B2	C1	H4	115.944
B2	C1	H5	115.944	H3	C1	H4	105.248
H3	C1	H5	105.248	H4	C1	H5	110.804
H6	B2	H7	118.097

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBE/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	-0.066
2	B	-0.054
3	H	0.064
4	H	0.040
5	H	0.040
6	H	-0.012
7	H	-0.012

	x	y	z	Total
	0.166	-0.868	0.000	0.884
CHELPG
AIM
ESP

	x	y	z
x	3.120	-0.045	0.000
y	-0.045	4.785	0.000
z	0.000	0.000	4.060

<r²>	29.504
(<r²>)^1/2	5.432

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)