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	hartrees
Energy at 0K	-53.199769
Energy at 298.15K	-53.205693
HF Energy	-53.124823
Nuclear repulsion energy	32.177272

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	2682	2682	0.00	202.73	0.12	0.22
2	A_g	2233	2233	0.00	75.47	0.10	0.18
3	A_g	1235	1235	0.00	14.23	0.73	0.84
4	A_g	820	820	0.00	16.08	0.23	0.37
5	A_u	863	863	0.00	0.00	0.00	0.00
6	B_1g	2763	2763	0.00	96.86	0.75	0.86
7	B_1g	958	958	0.00	2.05	0.75	0.86
8	B_1u	2045	2045	21.00	0.00	0.00	0.00
9	B_1u	1011	1011	23.16	0.00	0.00	0.00
10	B_2g	1903	1903	0.00	6.16	0.75	0.86
11	B_2g	894	894	0.00	4.25	0.75	0.86
12	B_2u	2775	2775	173.75	0.00	0.00	0.00
13	B_2u	990	990	1.46	0.00	0.00	0.00
14	B_2u	369	369	13.95	0.00	0.00	0.00
15	B_3g	1063	1063	0.00	36.50	0.75	0.86
16	B_3u	2667	2667	145.83	0.00	0.00	0.00
17	B_3u	1765	1765	478.69	0.00	0.00	0.00
18	B_3u	1227	1227	78.95	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.971
H4	0.000	0.000	-0.971
H5	1.457	1.036	0.000
H6	1.457	-1.036	0.000
H7	-1.457	1.036	0.000
H8	-1.457	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7613	1.3107	1.3107	1.1855	1.1855	2.5565	2.5565
B2	1.7613		1.3107	1.3107	2.5565	2.5565	1.1855	1.1855
H3	1.3107	1.3107		1.9416	2.0341	2.0341	2.0341	2.0341
H4	1.3107	1.3107	1.9416		2.0341	2.0341	2.0341	2.0341
H5	1.1855	2.5565	2.0341	2.0341		2.0724	2.9130	3.5750
H6	1.1855	2.5565	2.0341	2.0341	2.0724		3.5750	2.9130
H7	2.5565	1.1855	2.0341	2.0341	2.9130	3.5750		2.0724
H8	2.5565	1.1855	2.0341	2.0341	3.5750	2.9130	2.0724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.423	B1	H4	B2	84.423
H3	B1	H4	95.577	H3	B1	H5	109.049
H3	B1	H6	109.049	H3	B2	H4	95.577
H3	B2	H7	109.049	H3	B2	H8	109.049
H4	B1	H5	109.049	H4	B1	H6	109.049
H4	B2	H7	109.049	H4	B2	H8	109.049
H5	B1	H6	121.873	H7	B2	H8	121.873

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)