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	hartrees
Energy at 0K	-52.035315
Energy at 298.15K	-52.038246
HF Energy	-52.035315
Nuclear repulsion energy	24.868516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2835	2719	0.03
2	A₁	2123	2037	14.27
3	A₁	1366	1311	2.55
4	A₁	1118	1072	1.60
5	A₁	734	704	4.18
6	A₂	1292	1239	0.00
7	A₂	680	653	0.00
8	B₁	2129	2042	41.08
9	B₁	794	762	1.29
10	B₂	2794	2680	32.16
11	B₂	1363	1308	188.52
12	B₂	569	546	30.68

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.729	-0.115
B2	0.000	-0.729	-0.115
H3	0.898	0.000	0.573
H4	-0.898	0.000	0.573
H5	0.000	1.896	0.003
H6	0.000	-1.896	0.003

	B1	B2	H3	H4	H5	H6
B1		1.4581	1.3462	1.3462	1.1729	2.6276
B2	1.4581		1.3462	1.3462	2.6276	1.1729
H3	1.3462	1.3462		1.7963	2.1739	2.1739
H4	1.3462	1.3462	1.7963		2.1739	2.1739
H5	1.1729	2.6276	2.1739	2.1739		3.7918
H6	2.6276	1.1729	2.1739	2.1739	3.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.209	B1	B2	H4	57.209
B1	B2	H6	174.202	B1	H3	B2	65.583
B1	H4	B2	65.583	B2	B1	H3	57.209
B2	B1	H4	57.209	B2	B1	H5	174.202
H3	B1	H4	83.699	H3	B1	H5	119.153
H3	B2	H4	83.699	H3	B2	H6	119.153
H4	B1	H5	119.153	H4	B2	H6	119.153

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: mPW1PW91/cc-pVTZ

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	B	-0.192
2	B	-0.192
3	H	0.155
4	H	0.155
5	H	0.037
6	H	0.037

	x	y	z	Total
	0.000	0.000	0.887	0.887
CHELPG
AIM
ESP

<r²>	24.159
(<r²>)^1/2	4.915