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	hartrees
Energy at 0K	-65.820800
Energy at 298.15K	-65.824700
HF Energy	-65.820800
Nuclear repulsion energy	31.547243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3004	11.17
2	A'	2906	2890	3.70
3	A'	2506	2491	109.27
4	A'	1398	1390	1.58
5	A'	1258	1250	68.49
6	A'	1180	1174	9.30
7	A'	1038	1032	48.56
8	A'	964	959	12.11
9	A'	504	501	1.62
10	A"	3081	3063	10.84
11	A"	2580	2565	147.99
12	A"	1343	1335	3.16
13	A"	1013	1007	17.14
14	A"	656	652	0.39
15	A"	194	193	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	-0.683	0.000
B2	-0.023	0.872	0.000
H3	1.075	-0.917	0.000
H4	-0.424	-1.168	0.912
H5	-0.424	-1.168	-0.912
H6	0.015	1.497	-1.045
H7	0.015	1.497	1.045

	C1	B2	H3	H4	H5	H6	H7
C1		1.5552	1.1233	1.1078	1.1078	2.4187	2.4187
B2	1.5552		2.0990	2.2702	2.2702	1.2187	1.2187
H3	1.1233	2.0990		1.7730	1.7730	2.8363	2.8363
H4	1.1078	2.2702	1.7730		1.8238	3.3360	2.7049
H5	1.1078	2.2702	1.7730	1.8238		2.7049	3.3360
H6	2.4187	1.2187	2.8363	3.3360	2.7049		2.0903
H7	2.4187	1.2187	2.8363	2.7049	3.3360	2.0903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.889	C1	B2	H7	120.889
B2	C1	H3	101.977	B2	C1	H4	115.953
B2	C1	H5	115.953	H3	C1	H4	105.251
H3	C1	H5	105.251	H4	C1	H5	110.807
H6	B2	H7	118.094

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.066
2	B	-0.054
3	H	0.064
4	H	0.040
5	H	0.040
6	H	-0.012
7	H	-0.012

	x	y	z	Total
	0.167	-0.868	0.000	0.884
CHELPG
AIM
ESP

	x	y	z
x	3.120	-0.045	0.000
y	-0.045	4.785	0.000
z	0.000	0.000	4.060

<r²>	29.503
(<r²>)^1/2	5.432

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)