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	hartrees
Energy at 0K	-52.018608
Energy at 298.15K	-52.021504
HF Energy	-52.018608
Nuclear repulsion energy	24.626661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2839	2721	0.14
2	A₁	2099	2011	19.55
3	A₁	1366	1309	3.08
4	A₁	1111	1065	1.92
5	A₁	728	698	5.43
6	A₂	1259	1206	0.00
7	A₂	654	627	0.00
8	B₁	2114	2026	44.19
9	B₁	791	758	0.85
10	B₂	2797	2680	32.83
11	B₂	1333	1277	193.27
12	B₂	547	525	33.72

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.737	-0.117
B2	0.000	-0.737	-0.117
H3	0.904	0.000	0.585
H4	-0.904	0.000	0.585
H5	0.000	1.911	0.002
H6	0.000	-1.911	0.002

	B1	B2	H3	H4	H5	H6
B1		1.4734	1.3616	1.3616	1.1806	2.6507
B2	1.4734		1.3616	1.3616	2.6507	1.1806
H3	1.3616	1.3616		1.8083	2.1934	2.1934
H4	1.3616	1.3616	1.8083		2.1934	2.1934
H5	1.1806	2.6507	2.1934	2.1934		3.8226
H6	2.6507	1.1806	2.1934	2.1934	3.8226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.244	B1	B2	H4	57.244
B1	B2	H6	174.206	B1	H3	B2	65.511
B1	H4	B2	65.511	B2	B1	H3	57.244
B2	B1	H4	57.244	B2	B1	H5	174.206
H3	B1	H4	83.221	H3	B1	H5	119.091
H3	B2	H4	83.221	H3	B2	H6	119.091
H4	B1	H5	119.091	H4	B2	H6	119.091

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

using model chemistry: mPW1PW91/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	B	-0.933
2	B	-0.933
3	H	0.512
4	H	0.512
5	H	0.421
6	H	0.421

	x	y	z	Total
	0.000	0.000	0.824	0.824
CHELPG
AIM
ESP

<r²>	24.505
(<r²>)^1/2	4.950