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	hartrees
Energy at 0K	-65.018586
Energy at 298.15K	-65.022494
HF Energy	-64.989485
Nuclear repulsion energy	31.753259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3472	2.91
2	A'	3323	3323	5.72
3	A'	3012	3012	14.92
4	A'	1711	1711	1.13
5	A'	1560	1560	31.48
6	A'	1448	1448	46.26
7	A'	1211	1211	110.07
8	A'	1065	1065	12.92
9	A'	730	730	0.40
10	A"	3530	3530	0.64
11	A"	3152	3152	17.63
12	A"	1687	1687	2.71
13	A"	1211	1211	22.88
14	A"	787	787	0.35
15	A"	107	107	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.687	0.000
B2	-0.012	0.883	0.000
H3	1.048	-1.003	0.000
H4	-0.470	-1.127	0.895
H5	-0.470	-1.127	-0.895
H6	0.011	1.483	-1.009
H7	0.011	1.483	1.009

	C1	B2	H3	H4	H5	H6	H7
C1		1.5701	1.1056	1.0979	1.0979	2.3932	2.3932
B2	1.5701		2.1629	2.2474	2.2474	1.1739	1.1739
H3	1.1056	2.1629		1.7669	1.7669	2.8759	2.8759
H4	1.0979	2.2474	1.7669		1.7909	3.2662	2.6562
H5	1.0979	2.2474	1.7669	1.7909		2.6562	3.2662
H6	2.3932	1.1739	2.8759	3.2662	2.6562		2.0175
H7	2.3932	1.1739	2.8759	2.6562	3.2662	2.0175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.740	C1	B2	H7	120.740
B2	C1	H3	106.582	B2	C1	H4	113.605
B2	C1	H5	113.605	H3	C1	H4	106.620
H3	C1	H5	106.620	H4	C1	H5	109.295
H6	B2	H7	118.471

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B2PLYP/STO-3G

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	-0.315
2	B	0.212
3	H	0.079
4	H	0.070
5	H	0.070
6	H	-0.058
7	H	-0.058

	x	y	z	Total
	0.105	-0.451	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	1.368	-0.032	0.000
y	-0.032	1.963	0.000
z	0.000	0.000	1.689

<r²>	28.522
(<r²>)^1/2	5.341

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)