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	hartrees
Energy at 0K	-53.002276
Energy at 298.15K	-53.008211
HF Energy	-52.812127
Nuclear repulsion energy	32.213215

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	2707	2551	0.00	189.34	0.14	0.24
2	A_g	2277	2146	0.00	79.94	0.09	0.16
3	A_g	1248	1176	0.00	14.43	0.73	0.84
4	A_g	842	794	0.00	16.34	0.23	0.38
5	A_u	878	827	0.00	0.00	0.00	0.00
6	B_1g	2793	2632	0.00	91.07	0.75	0.86
7	B_1g	970	914	0.00	2.04	0.75	0.86
8	B_1u	2113	1991	13.29	0.00	0.00	0.00
9	B_1u	1018	959	18.94	0.00	0.00	0.00
10	B_2g	1970	1856	0.00	7.16	0.75	0.86
11	B_2g	907	854	0.00	5.71	0.75	0.86
12	B_2u	2805	2643	160.77	0.00	0.00	0.00
13	B_2u	998	941	2.09	0.00	0.00	0.00
14	B_2u	363	342	13.76	0.00	0.00	0.00
15	B_3g	1083	1021	0.00	40.72	0.75	0.86
16	B_3u	2693	2537	142.03	0.00	0.00	0.00
17	B_3u	1818	1713	491.98	0.00	0.00	0.00
18	B_3u	1240	1169	71.69	0.00	0.00	0.00

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	83.832	B1	H4	B2	83.832
H3	B1	H4	96.168	H3	B1	H5	109.007
H3	B1	H6	109.007	H3	B2	H4	96.168
H3	B2	H7	109.007	H3	B2	H8	109.007
H4	B1	H5	109.007	H4	B1	H6	109.007
H4	B2	H7	109.007	H4	B2	H8	109.007
H5	B1	H6	121.645	H7	B2	H8	121.645

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)