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	hartrees
Energy at 0K	-65.146465
Energy at 298.15K	-65.150256
HF Energy	-65.146465
Nuclear repulsion energy	31.789657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3469	3.21
2	A'	3321	3321	7.80
3	A'	2994	2994	14.03
4	A'	1699	1699	1.28
5	A'	1546	1546	38.20
6	A'	1433	1433	40.65
7	A'	1192	1192	114.10
8	A'	1062	1062	14.53
9	A'	723	723	0.24
10	A"	3528	3528	0.11
11	A"	3135	3135	16.27
12	A"	1671	1671	3.73
13	A"	1201	1201	24.11
14	A"	786	786	0.16
15	A"	43	43	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.686	0.000
B2	-0.012	0.881	0.000
H3	1.047	-0.999	0.000
H4	-0.469	-1.126	0.895
H5	-0.469	-1.126	-0.895
H6	0.011	1.480	-1.011
H7	0.011	1.480	1.011

	C1	B2	H3	H4	H5	H6	H7
C1		1.5662	1.1049	1.0970	1.0970	2.3901	2.3901
B2	1.5662		2.1577	2.2438	2.2438	1.1755	1.1755
H3	1.1049	2.1577		1.7652	1.7652	2.8708	2.8708
H4	1.0970	2.2438	1.7652		1.7903	3.2638	2.6520
H5	1.0970	2.2438	1.7652	1.7903		2.6520	3.2638
H6	2.3901	1.1755	2.8708	3.2638	2.6520		2.0217
H7	2.3901	1.1755	2.8708	2.6520	3.2638	2.0217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.664	C1	B2	H7	120.664
B2	C1	H3	106.482	B2	C1	H4	113.645
B2	C1	H5	113.645	H3	C1	H4	106.581
H3	C1	H5	106.581	H4	C1	H5	109.374
H6	B2	H7	118.621

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/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	-0.338
2	B	0.200
3	H	0.087
4	H	0.077
5	H	0.077
6	H	-0.052
7	H	-0.052

	x	y	z	Total
	0.114	-0.465	0.000	0.479
CHELPG
AIM
ESP

	x	y	z
x	1.391	-0.034	0.000
y	-0.034	1.980	0.000
z	0.000	0.000	1.686

<r²>	28.412
(<r²>)^1/2	5.330

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)