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	hartrees
Energy at 0K	-52.938533
Energy at 298.15K	-52.944195
HF Energy	-52.938533
Nuclear repulsion energy	32.198064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2551	2510	0.00
2	A_g	2151	2116	0.00
3	A_g	1126	1107	0.00
4	A_g	818	804	0.00
5	A_u	836	822	0.00
6	B_1g	2632	2589	0.00
7	B_1g	899	884	0.00
8	B_1u	2039	2006	0.49
9	B_1u	931	915	8.55
10	B_2g	1872	1842	0.00
11	B_2g	887	872	0.00
12	B_2u	2646	2603	120.99
13	B_2u	826	812	0.74
14	B_2u	255	251	21.46
15	B_3g	915	900	0.00
16	B_3u	2538	2497	121.98
17	B_3u	1677	1650	293.00
18	B_3u	1124	1106	35.88

Atom	x (Å)	y (Å)	z (Å)
B1	0.865	0.000	0.000
B2	-0.865	0.000	0.000
H3	0.000	0.000	0.991
H4	0.000	0.000	-0.991
H5	1.449	1.046	0.000
H6	1.449	-1.046	0.000
H7	-1.449	1.046	0.000
H8	-1.449	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7305	1.3153	1.3153	1.1980	1.1980	2.5400	2.5400
B2	1.7305		1.3153	1.3153	2.5400	2.5400	1.1980	1.1980
H3	1.3153	1.3153		1.9813	2.0436	2.0436	2.0436	2.0436
H4	1.3153	1.3153	1.9813		2.0436	2.0436	2.0436	2.0436
H5	1.1980	2.5400	2.0436	2.0436		2.0919	2.8988	3.5748
H6	1.1980	2.5400	2.0436	2.0436	2.0919		3.5748	2.8988
H7	2.5400	1.1980	2.0436	2.0436	2.8988	3.5748		2.0919
H8	2.5400	1.1980	2.0436	2.0436	3.5748	2.8988	2.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	82.267	B1	H4	B2	82.267
H3	B1	H4	97.733	H3	B1	H5	108.709
H3	B1	H6	108.709	H3	B2	H4	97.733
H3	B2	H7	108.709	H3	B2	H8	108.709
H4	B1	H5	108.709	H4	B1	H6	108.709
H4	B2	H7	108.709	H4	B2	H8	108.709
H5	B1	H6	121.633	H7	B2	H8	121.633

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: LSDA/6-311G*

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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Number	Element	Mulliken
1	B	-0.520
2	B	-0.520
3	H	0.240
4	H	0.240
5	H	0.140
6	H	0.140
7	H	0.140
8	H	0.140

<r²>	33.090
(<r²>)^1/2	5.752

All results from a given calculation for B2H6 (Diborane)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)