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	hartrees
Energy at 0K	-65.844852
Energy at 298.15K	-65.848747
HF Energy	-65.844852
Nuclear repulsion energy	31.719074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2975	12.29
2	A'	2904	2871	4.32
3	A'	2512	2483	105.59
4	A'	1429	1413	3.74
5	A'	1279	1265	80.93
6	A'	1203	1190	13.14
7	A'	1049	1037	57.43
8	A'	962	951	11.76
9	A'	520	514	0.87
10	A"	3062	3027	13.49
11	A"	2583	2554	142.24
12	A"	1377	1361	5.55
13	A"	1028	1016	18.89
14	A"	666	658	0.49
15	A"	172	170	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	-0.935	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		2.1068	2.2567	2.2567	1.2056	1.2056
H3	1.1135	2.1068		1.7597	1.7597	2.8378	2.8378
H4	1.0992	2.2567	1.7597		1.8056	3.3095	2.6869
H5	1.0992	2.2567	1.7597	1.8056		2.6869	3.3095
H6	2.4058	1.2056	2.8378	3.3095	2.6869		2.0676
H7	2.4058	1.2056	2.8378	2.6869	3.3095	2.0676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.911	C1	B2	H7	120.911
B2	C1	H3	103.170	B2	C1	H4	115.569
B2	C1	H5	115.569	H3	C1	H4	105.359
H3	C1	H5	105.359	H4	C1	H5	110.435
H6	B2	H7	118.067

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)