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	hartrees
Energy at 0K	-65.161310
Energy at 298.15K	-65.165195
HF Energy	-65.161310
Nuclear repulsion energy	31.760708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3048	3.25
2	A'	3273	2920	8.53
3	A'	2970	2651	14.75
4	A'	1683	1502	1.41
5	A'	1531	1366	38.51
6	A'	1425	1272	40.52
7	A'	1193	1065	106.94
8	A'	1053	940	13.83
9	A'	715	638	0.32
10	A"	3478	3104	0.49
11	A"	3107	2773	17.56
12	A"	1657	1479	3.61
13	A"	1192	1063	23.39
14	A"	778	695	0.13
15	A"	105	94	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.685	0.000
B2	-0.012	0.881	0.000
H3	1.050	-1.000	0.000
H4	-0.468	-1.129	0.897
H5	-0.468	-1.129	-0.897
H6	0.010	1.482	-1.010
H7	0.010	1.482	1.010

	C1	B2	H3	H4	H5	H6	H7
C1		1.5664	1.1080	1.0992	1.0992	2.3911	2.3911
B2	1.5664		2.1606	2.2473	2.2473	1.1754	1.1754
H3	1.1080	2.1606		1.7676	1.7676	2.8744	2.8744
H4	1.0992	2.2473	1.7676		1.7938	3.2680	2.6564
H5	1.0992	2.2473	1.7676	1.7938		2.6564	3.2680
H6	2.3911	1.1754	2.8744	3.2680	2.6564		2.0199
H7	2.3911	1.1754	2.8744	2.6564	3.2680	2.0199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.744	C1	B2	H7	120.744
B2	C1	H3	106.516	B2	C1	H4	113.782
B2	C1	H5	113.782	H3	C1	H4	106.413
H3	C1	H5	106.413	H4	C1	H5	109.360
H6	B2	H7	118.464

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYP/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	-0.331
2	B	0.195
3	H	0.087
4	H	0.077
5	H	0.077
6	H	-0.052
7	H	-0.052

	x	y	z	Total
	0.120	-0.518	0.000	0.531
CHELPG
AIM
ESP

	x	y	z
x	1.399	-0.037	0.000
y	-0.037	2.038	0.000
z	0.000	0.000	1.706

<r²>	28.451
(<r²>)^1/2	5.334

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)