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	hartrees
Energy at 0K	-53.168290
Energy at 298.15K	-53.174016
HF Energy	-53.168290
Nuclear repulsion energy	31.778207

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	2548	2548	0.00	335.21	0.07	0.12
2	A_g	2122	2122	0.00	93.52	0.04	0.08
3	A_g	1136	1136	0.00	7.93	0.60	0.75
4	A_g	787	787	0.00	19.08	0.15	0.26
5	A_u	815	815	0.00	0.00	0.00	0.00
6	B_1g	2629	2629	0.00	134.64	0.75	0.86
7	B_1g	896	896	0.00	0.50	0.75	0.86
8	B_1u	1986	1986	2.01	0.00	0.00	0.00
9	B_1u	943	943	18.29	0.00	0.00	0.00
10	B_2g	1829	1829	0.00	3.43	0.75	0.86
11	B_2g	864	864	0.00	0.00	0.75	0.86
12	B_2u	2645	2645	154.96	0.00	0.00	0.00
13	B_2u	852	852	0.00	0.00	0.00	0.00
14	B_2u	296	296	17.12	0.00	0.00	0.00
15	B_3g	930	930	0.00	6.29	0.75	0.86
16	B_3u	2534	2534	139.25	0.00	0.00	0.00
17	B_3u	1655	1655	353.81	0.00	0.00	0.00
18	B_3u	1129	1129	57.49	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.993
H4	0.000	0.000	-0.993
H5	1.470	1.054	0.000
H6	1.470	-1.054	0.000
H7	-1.470	1.054	0.000
H8	-1.470	-1.054	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7715	1.3305	1.3305	1.2051	1.2051	2.5811	2.5811
B2	1.7715		1.3305	1.3305	2.5811	2.5811	1.2051	1.2051
H3	1.3305	1.3305		1.9855	2.0635	2.0635	2.0635	2.0635
H4	1.3305	1.3305	1.9855		2.0635	2.0635	2.0635	2.0635
H5	1.2051	2.5811	2.0635	2.0635		2.1074	2.9410	3.6181
H6	1.2051	2.5811	2.0635	2.0635	2.1074		3.6181	2.9410
H7	2.5811	1.2051	2.0635	2.0635	2.9410	3.6181		2.1074
H8	2.5811	1.2051	2.0635	2.0635	3.6181	2.9410	2.1074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.481	B1	H4	B2	83.481
H3	B1	H4	96.519	H3	B1	H5	108.847
H3	B1	H6	108.847	H3	B2	H4	96.519
H3	B2	H7	108.847	H3	B2	H8	108.847
H4	B1	H5	108.847	H4	B1	H6	108.847
H4	B2	H7	108.847	H4	B2	H8	108.847
H5	B1	H6	121.946	H7	B2	H8	121.946

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBEultrafine/daug-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	-3.104
2	B	-3.104
3	H	0.731
4	H	0.731
5	H	1.187
6	H	1.187
7	H	1.187
8	H	1.187

<r²>	33.798
(<r²>)^1/2	5.814

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)