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	hartrees
Energy at 0K	-65.532141
Energy at 298.15K	-65.536024
HF Energy	-65.532141
Nuclear repulsion energy	31.807191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	2998	7.18
2	A'	2899	2867	6.93
3	A'	2504	2476	94.20
4	A'	1374	1358	5.83
5	A'	1241	1227	90.50
6	A'	1156	1143	1.29
7	A'	1022	1010	42.75
8	A'	978	967	10.66
9	A'	448	443	1.35
10	A"	3098	3063	5.29
11	A"	2584	2555	122.33
12	A"	1305	1290	6.04
13	A"	1002	991	16.96
14	A"	642	634	0.58
15	A"	221	218	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	-0.674	0.000
B2	-0.027	0.859	0.000
H3	1.078	-0.871	0.000
H4	-0.405	-1.170	0.913
H5	-0.405	-1.170	-0.913
H6	0.016	1.481	-1.043
H7	0.016	1.481	1.043

	C1	B2	H3	H4	H5	H6	H7
C1		1.5325	1.1231	1.1053	1.1053	2.3943	2.3943
B2	1.5325		2.0526	2.2560	2.2560	1.2155	1.2155
H3	1.1231	2.0526		1.7674	1.7674	2.7832	2.7832
H4	1.1053	2.2560	1.7674		1.8255	3.3208	2.6867
H5	1.1053	2.2560	1.7674	1.8255		2.6867	3.3208
H6	2.3943	1.2155	2.7832	3.3208	2.6867		2.0866
H7	2.3943	1.2155	2.7832	2.6867	3.3208	2.0866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.785	C1	B2	H7	120.785
B2	C1	H3	100.089	B2	C1	H4	116.643
B2	C1	H5	116.643	H3	C1	H4	104.957
H3	C1	H5	104.957	H4	C1	H5	111.346
H6	B2	H7	118.265

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: LSDA/aug-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	0.832
2	B	-1.219
3	H	-0.238
4	H	-0.309
5	H	-0.309
6	H	0.622
7	H	0.622

	x	y	z	Total
	0.166	-0.861	0.000	0.877
CHELPG
AIM
ESP

	x	y	z
x	4.038	-0.060	0.000
y	-0.060	5.528	0.000
z	0.000	0.000	4.724

<r²>	29.335
(<r²>)^1/2	5.416

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)