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	hartrees
Energy at 0K	-53.045255
Energy at 298.15K	-53.051171
HF Energy	-52.818023
Nuclear repulsion energy	32.111100

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	2649	2509	0.00	230.49	0.13	0.24
2	A_g	2203	2086	0.00	82.60	0.07	0.12
3	A_g	1216	1152	0.00	9.41	0.71	0.83
4	A_g	831	787	0.00	18.98	0.19	0.32
5	A_u	873	827	0.00	0.00	0.00	0.00
6	B_1g	2733	2589	0.00	104.34	0.75	0.86
7	B_1g	955	905	0.00	1.00	0.75	0.86
8	B_1u	2053	1945	4.40	0.00	0.00	0.00
9	B_1u	1005	952	14.14	0.00	0.00	0.00
10	B_2g	1914	1812	0.00	6.16	0.75	0.86
11	B_2g	917	869	0.00	4.43	0.75	0.86
12	B_2u	2747	2602	165.05	0.00	0.00	0.00
13	B_2u	969	918	0.67	0.00	0.00	0.00
14	B_2u	354	335	15.87	0.00	0.00	0.00
15	B_3g	1077	1020	0.00	33.61	0.75	0.86
16	B_3u	2634	2494	145.44	0.00	0.00	0.00
17	B_3u	1747	1654	505.19	0.00	0.00	0.00
18	B_3u	1202	1138	68.99	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.454	1.041	0.000
H6	1.454	-1.041	0.000
H7	-1.454	1.041	0.000
H8	-1.454	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7572	1.3179	1.3179	1.1897	1.1897	2.5543	2.5543
B2	1.7572		1.3179	1.3179	2.5543	2.5543	1.1897	1.1897
H3	1.3179	1.3179		1.9645	2.0403	2.0403	2.0403	2.0403
H4	1.3179	1.3179	1.9645		2.0403	2.0403	2.0403	2.0403
H5	1.1897	2.5543	2.0403	2.0403		2.0829	2.9075	3.5766
H6	1.1897	2.5543	2.0403	2.0403	2.0829		3.5766	2.9075
H7	2.5543	1.1897	2.0403	2.0403	2.9075	3.5766		2.0829
H8	2.5543	1.1897	2.0403	2.0403	3.5766	2.9075	2.0829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.624	B1	H4	B2	83.624
H3	B1	H4	96.376	H3	B1	H5	108.802
H3	B1	H6	108.802	H3	B2	H4	96.376
H3	B2	H7	108.802	H3	B2	H8	108.802
H4	B1	H5	108.802	H4	B1	H6	108.802
H4	B2	H7	108.802	H4	B2	H8	108.802
H5	B1	H6	122.179	H7	B2	H8	122.179

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)