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	hartrees
Energy at 0K	-52.854406
Energy at 298.15K	-52.860361
HF Energy	-52.808324
Nuclear repulsion energy	32.045478

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	2691	2562	0.00	201.23	0.11	0.19
2	A_g	2204	2098	0.00	91.68	0.10	0.19
3	A_g	1221	1163	0.00	15.44	0.75	0.85
4	A_g	808	769	0.00	17.45	0.25	0.40
5	A_u	889	846	0.00	0.00	0.00	0.00
6	B_1g	2782	2648	0.00	85.90	0.75	0.86
7	B_1g	928	883	0.00	1.62	0.75	0.86
8	B_1u	1971	1877	22.66	0.00	0.00	0.00
9	B_1u	1007	958	13.27	0.00	0.00	0.00
10	B_2g	1886	1796	0.00	6.33	0.75	0.86
11	B_2g	866	825	0.00	3.20	0.75	0.86
12	B_2u	2794	2660	135.30	0.00	0.00	0.00
13	B_2u	1005	957	1.99	0.00	0.00	0.00
14	B_2u	396	377	9.57	0.00	0.00	0.00
15	B_3g	1118	1064	0.00	42.59	0.75	0.86
16	B_3u	2680	2552	114.19	0.00	0.00	0.00
17	B_3u	1764	1679	516.42	0.00	0.00	0.00
18	B_3u	1223	1164	77.32	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	0.973
H4	0.000	0.000	-0.973
H5	1.460	1.041	0.000
H6	1.460	-1.041	0.000
H7	-1.460	1.041	0.000
H8	-1.460	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7729	1.3162	1.3162	1.1883	1.1883	2.5671	2.5671
B2	1.7729		1.3162	1.3162	2.5671	2.5671	1.1883	1.1883
H3	1.3162	1.3162		1.9457	2.0400	2.0400	2.0400	2.0400
H4	1.3162	1.3162	1.9457		2.0400	2.0400	2.0400	2.0400
H5	1.1883	2.5671	2.0400	2.0400		2.0812	2.9205	3.5862
H6	1.1883	2.5671	2.0400	2.0400	2.0812		3.5862	2.9205
H7	2.5671	1.1883	2.0400	2.0400	2.9205	3.5862		2.0812
H8	2.5671	1.1883	2.0400	2.0400	3.5862	2.9205	2.0812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.680	B1	H4	B2	84.680
H3	B1	H4	95.320	H3	B1	H5	108.978
H3	B1	H6	108.978	H3	B2	H4	95.320
H3	B2	H7	108.978	H3	B2	H8	108.978
H4	B1	H5	108.978	H4	B1	H6	108.978
H4	B2	H7	108.978	H4	B2	H8	108.978
H5	B1	H6	122.257	H7	B2	H8	122.257

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)