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	hartrees
Energy at 0K	-53.122982
Energy at 298.15K	-53.118396
HF Energy	-52.812402
Nuclear repulsion energy	32.054054

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	2754	2594	0.00	216.11	0.13	0.23
2	A_g	2300	2168	0.00	88.31	0.11	0.20
3	A_g	1303	1228	0.00	13.62	0.74	0.85
4	A_g	828	780	0.00	16.86	0.22	0.36
5	A_u	897	845	0.00	0.00	0.69	0.81
6	B_1g	2828	2665	0.00	99.29	0.75	0.86
7	B_1g	999	942	0.00	1.79	0.75	0.86
8	B_1u	2067	1948	66.39	0.00	0.00	0.00
9	B_1u	1071	1009	26.41	0.00	0.75	0.86
10	B_2g	1932	1821	0.00	8.08	0.75	0.86
11	B_2g	900	848	0.00	5.21	0.75	0.86
12	B_2u	2843	2679	255.24	0.00	0.00	0.00
13	B_2u	1126	1061	11.99	0.00	0.16	0.28
14	B_2u	409	385	11.40	0.00	0.16	0.28
15	B_3g	1193	1124	0.00	44.98	0.75	0.86
16	B_3u	2735	2577	182.42	0.00	0.00	0.00
17	B_3u	1833	1727	782.54	0.00	0.00	0.00
18	B_3u	1286	1212	138.54	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.875	0.000	0.000
B2	-0.875	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.455	1.039	0.000
H6	1.455	-1.039	0.000
H7	-1.455	1.039	0.000
H8	-1.455	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7494	1.3094	1.3094	1.1895	1.1895	2.5504	2.5504
B2	1.7494		1.3094	1.3094	2.5504	2.5504	1.1895	1.1895
H3	1.3094	1.3094		1.9487	2.0356	2.0356	2.0356	2.0356
H4	1.3094	1.3094	1.9487		2.0356	2.0356	2.0356	2.0356
H5	1.1895	2.5504	2.0356	2.0356		2.0771	2.9092	3.5746
H6	1.1895	2.5504	2.0356	2.0356	2.0771		3.5746	2.9092
H7	2.5504	1.1895	2.0356	2.0356	2.9092	3.5746		2.0771
H8	2.5504	1.1895	2.0356	2.0356	3.5746	2.9092	2.0771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.034	B1	H4	B2	85.034
H3	B1	H4	94.966	H3	B1	H5	109.106
H3	B1	H6	109.106	H3	B2	H4	94.966
H3	B2	H7	109.106	H3	B2	H8	109.106
H4	B1	H5	109.106	H4	B1	H6	109.106
H4	B2	H7	109.106	H4	B2	H8	109.106
H5	B1	H6	122.063	H7	B2	H8	122.063

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: G3MP2

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: G3MP2

States and conformations

All results from a given calculation for B₂H₆ (Diborane)