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	hartrees
Energy at 0K	-65.819826
Energy at 298.15K	-65.823690
HF Energy	-65.819826
Nuclear repulsion energy	31.605179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	2977	12.07
2	A'	2922	2874	4.09
3	A'	2540	2498	102.79
4	A'	1459	1435	2.21
5	A'	1310	1288	68.68
6	A'	1217	1197	17.97
7	A'	1058	1040	64.05
8	A'	963	947	11.03
9	A'	532	523	1.30
10	A"	3078	3028	15.03
11	A"	2612	2569	144.10
12	A"	1417	1393	4.17
13	A"	1036	1019	19.62
14	A"	664	653	0.19
15	A"	155	152	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.685	0.000
B2	-0.020	0.875	0.000
H3	1.064	-0.950	0.000
H4	-0.439	-1.156	0.904
H5	-0.439	-1.156	-0.904
H6	0.016	1.498	-1.036
H7	0.016	1.498	1.036

	C1	B2	H3	H4	H5	H6	H7
C1		1.5595	1.1155	1.1028	1.1028	2.4157	2.4157
B2	1.5595		2.1223	2.2626	2.2626	1.2090	1.2090
H3	1.1155	2.1223		1.7659	1.7659	2.8568	2.8568
H4	1.1028	2.2626	1.7659		1.8088	3.3187	2.6957
H5	1.1028	2.2626	1.7659	1.8088		2.6957	3.3187
H6	2.4157	1.2090	2.8568	3.3187	2.6957		2.0714
H7	2.4157	1.2090	2.8568	2.6957	3.3187	2.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.001	C1	B2	H7	121.001
B2	C1	H3	103.761	B2	C1	H4	115.323
B2	C1	H5	115.323	H3	C1	H4	105.508
H3	C1	H5	105.508	H4	C1	H5	110.199
H6	B2	H7	117.886

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.601
2	B	0.083
3	H	0.182
4	H	0.174
5	H	0.174
6	H	-0.006
7	H	-0.006

	x	y	z	Total
	0.162	-0.807	0.000	0.823
CHELPG
AIM
ESP

	x	y	z
x	2.800	-0.023	0.000
y	-0.023	4.347	0.000
z	0.000	0.000	3.731

<r²>	29.319
(<r²>)^1/2	5.415

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)