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	hartrees
Energy at 0K	-11.430427
Energy at 298.15K	-11.434326
HF Energy	-11.430427
Nuclear repulsion energy	18.516413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	27.87
2	A'	3036	3036	5.14
3	A'	2571	2571	130.79
4	A'	1499	1499	6.40
5	A'	1365	1365	93.32
6	A'	1235	1235	25.22
7	A'	1088	1088	48.13
8	A'	962	962	11.25
9	A'	580	580	1.19
10	A"	3176	3176	33.96
11	A"	2632	2632	205.62
12	A"	1461	1461	8.21
13	A"	1054	1054	20.06
14	A"	678	678	0.21
15	A"	143	143	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	-0.694	0.000
B2	-0.017	0.883	0.000
H3	1.060	-0.967	0.000
H4	-0.451	-1.148	0.904
H5	-0.451	-1.148	-0.904
H6	0.014	1.504	-1.035
H7	0.014	1.504	1.035

	C1	B2	H3	H4	H5	H6	H7
C1		1.5771	1.1114	1.1006	1.1006	2.4299	2.4299
B2	1.5771		2.1414	2.2651	2.2651	1.2077	1.2077
H3	1.1114	2.1414		1.7697	1.7697	2.8767	2.8767
H4	1.1006	2.2651	1.7697		1.8079	3.3183	2.6959
H5	1.1006	2.2651	1.7697	1.8079		2.6959	3.3183
H6	2.4299	1.2077	2.8767	3.3183	2.6959		2.0705
H7	2.4299	1.2077	2.8767	2.6959	3.3183	2.0705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.948	C1	B2	H7	120.948
B2	C1	H3	104.258	B2	C1	H4	114.371
B2	C1	H5	114.371	H3	C1	H4	106.267
H3	C1	H5	106.267	H4	C1	H5	110.436
H6	B2	H7	118.017

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/CEP-31G*

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	-0.279
2	B	-0.434
3	H	0.150
4	H	0.171
5	H	0.171
6	H	0.111
7	H	0.111

	x	y	z	Total
	0.127	-0.599	0.000	0.612
CHELPG
AIM
ESP

	x	y	z
x	2.765	-0.009	0.000
y	-0.009	3.832	0.000
z	0.000	0.000	3.080

<r²>	26.867
(<r²>)^1/2	5.183

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)