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	hartrees
Energy at 0K	-53.036092
Energy at 298.15K	-53.042004
HF Energy	-52.815871
Nuclear repulsion energy	31.777873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2670	2537	0.00	251.85	0.11	0.21
2	A_g	2217	2107	0.00	92.97	0.07	0.13
3	A_g	1218	1158	0.00	8.91	0.75	0.85
4	A_g	821	780	0.00	19.74	0.20	0.34
5	A_u	848	806	0.00	0.00	0.00	0.00
6	B_1g	2757	2620	0.00	104.00	0.75	0.86
7	B_1g	940	893	0.00	1.36	0.75	0.86
8	B_1u	2044	1943	13.55	0.00	0.00	0.00
9	B_1u	1003	953	20.21	0.00	0.00	0.00
10	B_2g	1919	1824	0.00	6.34	0.75	0.86
11	B_2g	894	850	0.00	4.12	0.75	0.86
12	B_2u	2770	2633	176.33	0.00	0.75	0.86
13	B_2u	970	922	1.08	0.00	0.00	0.00
14	B_2u	362	344	14.79	0.00	0.00	0.00
15	B_3g	1061	1008	0.00	32.78	0.75	0.86
16	B_3u	2653	2521	155.76	0.00	0.00	0.00
17	B_3u	1761	1674	533.54	0.00	0.00	0.00
18	B_3u	1203	1144	82.13	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.892	0.000	0.000
B2	-0.892	0.000	0.000
H3	0.000	0.000	0.984
H4	0.000	0.000	-0.984
H5	1.470	1.052	0.000
H6	1.470	-1.052	0.000
H7	-1.470	1.052	0.000
H8	-1.470	-1.052	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7837	1.3277	1.3277	1.2007	1.2007	2.5855	2.5855
B2	1.7837		1.3277	1.3277	2.5855	2.5855	1.2007	1.2007
H3	1.3277	1.3277		1.9672	2.0580	2.0580	2.0580	2.0580
H4	1.3277	1.3277	1.9672		2.0580	2.0580	2.0580	2.0580
H5	1.2007	2.5855	2.0580	2.0580		2.1049	2.9395	3.6154
H6	1.2007	2.5855	2.0580	2.0580	2.1049		3.6154	2.9395
H7	2.5855	1.2007	2.0580	2.0580	2.9395	3.6154		2.1049
H8	2.5855	1.2007	2.0580	2.0580	3.6154	2.9395	2.1049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.397	B1	H4	B2	84.397
H3	B1	H4	95.603	H3	B1	H5	108.863
H3	B1	H6	108.863	H3	B2	H4	95.603
H3	B2	H7	108.863	H3	B2	H8	108.863
H4	B1	H5	108.863	H4	B1	H6	108.863
H4	B2	H7	108.863	H4	B2	H8	108.863
H5	B1	H6	122.456	H7	B2	H8	122.456

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=FULL/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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)