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	hartrees
Energy at 0K	-65.892988
Energy at 298.15K	-65.896932
HF Energy	-65.892988
Nuclear repulsion energy	31.897827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2984	11.11
2	A'	3004	2877	3.89
3	A'	2590	2481	105.68
4	A'	1475	1413	1.23
5	A'	1322	1267	69.67
6	A'	1250	1197	13.24
7	A'	1081	1036	66.19
8	A'	984	943	13.21
9	A'	529	506	1.09
10	A"	3171	3037	12.90
11	A"	2664	2551	141.01
12	A"	1427	1366	3.09
13	A"	1058	1013	18.92
14	A"	675	646	0.51
15	A"	185	177	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.680	0.000
B2	-0.021	0.869	0.000
H3	1.055	-0.928	0.000
H4	-0.430	-1.149	0.895
H5	-0.430	-1.149	-0.895
H6	0.016	1.483	-1.026
H7	0.016	1.483	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5490	1.1041	1.0902	1.0902	2.3945	2.3945
B2	1.5490		2.0944	2.2449	2.2449	1.1962	1.1962
H3	1.1041	2.0944		1.7483	1.7483	2.8190	2.8190
H4	1.0902	2.2449	1.7483		1.7901	3.2887	2.6727
H5	1.0902	2.2449	1.7483	1.7901		2.6727	3.2887
H6	2.3945	1.1962	2.8190	3.2887	2.6727		2.0514
H7	2.3945	1.1962	2.8190	2.6727	3.2887	2.0514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.904	C1	B2	H7	120.904
B2	C1	H3	102.973	B2	C1	H4	115.456
B2	C1	H5	115.456	H3	C1	H4	105.643
H3	C1	H5	105.643	H4	C1	H5	110.375
H6	B2	H7	118.070

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.433
2	B	0.064
3	H	0.153
4	H	0.136
5	H	0.136
6	H	-0.028
7	H	-0.028

	x	y	z	Total
	0.121	-0.751	0.000	0.761
CHELPG
AIM
ESP

	x	y	z
x	2.978	-0.016	0.000
y	-0.016	4.292	0.000
z	0.000	0.000	3.738

<r²>	28.911
(<r²>)^1/2	5.377

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)