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	hartrees
Energy at 0K	-65.886986
Energy at 298.15K	-65.890939
HF Energy	-65.886986
Nuclear repulsion energy	31.771896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2996	11.40
2	A'	3001	2885	3.51
3	A'	2573	2473	119.16
4	A'	1447	1391	2.08
5	A'	1307	1257	73.52
6	A'	1225	1178	12.83
7	A'	1068	1026	59.43
8	A'	985	947	13.18
9	A'	525	505	1.31
10	A"	3177	3053	11.14
11	A"	2647	2545	166.35
12	A"	1395	1341	3.42
13	A"	1047	1006	19.34
14	A"	673	647	0.69
15	A"	196	188	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	-0.681	0.000
B2	-0.022	0.868	0.000
H3	1.064	-0.920	0.000
H4	-0.428	-1.155	0.903
H5	-0.428	-1.155	-0.903
H6	0.016	1.488	-1.035
H7	0.016	1.488	1.035

	C1	B2	H3	H4	H5	H6	H7
C1		1.5489	1.1117	1.0972	1.0972	2.4038	2.4038
B2	1.5489		2.0916	2.2516	2.2516	1.2076	1.2076
H3	1.1117	2.0916		1.7593	1.7593	2.8227	2.8227
H4	1.0972	2.2516	1.7593		1.8053	3.3071	2.6829
H5	1.0972	2.2516	1.7593	1.8053		2.6829	3.3071
H6	2.4038	1.2076	2.8227	3.3071	2.6829		2.0710
H7	2.4038	1.2076	2.8227	2.6829	3.3071	2.0710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.900	C1	B2	H7	120.900
B2	C1	H3	102.409	B2	C1	H4	115.571
B2	C1	H5	115.571	H3	C1	H4	105.580
H3	C1	H5	105.580	H4	C1	H5	110.709
H6	B2	H7	118.070

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B1B95/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	-0.099
2	B	0.035
3	H	0.061
4	H	0.040
5	H	0.040
6	H	-0.038
7	H	-0.038

	x	y	z	Total
	0.140	-0.782	0.000	0.794
CHELPG
AIM
ESP

	x	y	z
x	3.022	-0.034	0.000
y	-0.034	4.538	0.000
z	0.000	0.000	3.940

<r²>	29.183
(<r²>)^1/2	5.402

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)