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	hartrees
Energy at 0K	-53.129309
Energy at 298.15K	-53.135255
HF Energy	-52.833228
Nuclear repulsion energy	32.338130

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	2674	2520	0.00	272.16	0.07	0.13
2	A_g	2233	2105	0.00	86.92	0.04	0.08
3	A_g	1224	1154	0.00	5.06	0.71	0.83
4	A_g	839	791	0.00	18.97	0.15	0.25
5	A_u	872	822	0.00	0.00	0.00	0.00
6	B_1g	2756	2598	0.00	102.17	0.75	0.86
7	B_1g	949	895	0.00	0.55	0.75	0.86
8	B_1u	2064	1946	6.01	0.00	0.00	0.00
9	B_1u	1006	948	26.40	0.00	0.00	0.00
10	B_2g	1949	1837	0.00	4.46	0.75	0.86
11	B_2g	919	866	0.00	0.08	0.75	0.86
12	B_2u	2770	2611	163.50	0.00	0.00	0.00
13	B_2u	969	913	0.56	0.00	0.00	0.00
14	B_2u	371	350	16.96	0.00	0.00	0.00
15	B_3g	1065	1004	0.00	5.78	0.75	0.86
16	B_3u	2658	2506	142.99	0.00	0.00	0.00
17	B_3u	1776	1675	476.30	0.00	0.00	0.00
18	B_3u	1215	1145	71.94	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.873	0.000	0.000
B2	-0.873	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.445	1.035	0.000
H6	1.445	-1.035	0.000
H7	-1.445	1.035	0.000
H8	-1.445	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7452	1.3064	1.3064	1.1826	1.1826	2.5383	2.5383
B2	1.7452		1.3064	1.3064	2.5383	2.5383	1.1826	1.1826
H3	1.3064	1.3064		1.9444	2.0259	2.0259	2.0259	2.0259
H4	1.3064	1.3064	1.9444		2.0259	2.0259	2.0259	2.0259
H5	1.1826	2.5383	2.0259	2.0259		2.0694	2.8904	3.5548
H6	1.1826	2.5383	2.0259	2.0259	2.0694		3.5548	2.8904
H7	2.5383	1.1826	2.0259	2.0259	2.8904	3.5548		2.0694
H8	2.5383	1.1826	2.0259	2.0259	3.5548	2.8904	2.0694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.819	B1	H4	B2	83.819
H3	B1	H4	96.181	H3	B1	H5	108.871
H3	B1	H6	108.871	H3	B2	H4	96.181
H3	B2	H7	108.871	H3	B2	H8	108.871
H4	B1	H5	108.871	H4	B1	H6	108.871
H4	B2	H7	108.871	H4	B2	H8	108.871
H5	B1	H6	122.078	H7	B2	H8	122.078

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)