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	hartrees
Energy at 0K	-65.844856
Energy at 298.15K	-65.848755
HF Energy	-65.844856
Nuclear repulsion energy	31.719055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2977	12.30
2	A'	2905	2872	4.30
3	A'	2512	2484	105.63
4	A'	1429	1413	3.74
5	A'	1280	1266	80.85
6	A'	1204	1191	13.19
7	A'	1050	1038	57.47
8	A'	962	951	11.71
9	A'	522	516	0.89
10	A"	3063	3028	13.48
11	A"	2583	2554	142.35
12	A"	1377	1362	5.57
13	A"	1028	1017	18.89
14	A"	666	658	0.49
15	A"	174	172	2.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.682	0.000
B2	-0.021	0.871	0.000
H3	1.063	-0.936	0.000
H4	-0.431	-1.156	0.903
H5	-0.431	-1.156	-0.903
H6	0.014	1.490	-1.034
H7	0.014	1.490	1.034

	C1	B2	H3	H4	H5	H6	H7
C1		1.5527	1.1135	1.0992	1.0992	2.4058	2.4058
B2	1.5527		2.1070	2.2566	2.2566	1.2057	1.2057
H3	1.1135	2.1070		1.7597	1.7597	2.8380	2.8380
H4	1.0992	2.2566	1.7597		1.8056	3.3094	2.6868
H5	1.0992	2.2566	1.7597	1.8056		2.6868	3.3094
H6	2.4058	1.2057	2.8380	3.3094	2.6868		2.0677
H7	2.4058	1.2057	2.8380	2.6868	3.3094	2.0677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.909	C1	B2	H7	120.909
B2	C1	H3	103.183	B2	C1	H4	115.565
B2	C1	H5	115.565	H3	C1	H4	105.358
H3	C1	H5	105.358	H4	C1	H5	110.434
H6	B2	H7	118.071

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBE/TZVP

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	-0.456
2	B	0.051
3	H	0.133
4	H	0.141
5	H	0.141
6	H	-0.005
7	H	-0.005

	x	y	z	Total
	0.142	-0.765	0.000	0.778
CHELPG
AIM
ESP

	x	y	z
x	3.281	-0.019	0.000
y	-0.019	4.994	0.000
z	0.000	0.000	4.261

<r²>	29.490
(<r²>)^1/2	5.431

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)