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	hartrees
Energy at 0K	-9.140211
Energy at 298.15K	-9.146092
HF Energy	-9.140211
Nuclear repulsion energy	18.529694

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	2641	2641	0.00	237.55	0.15	0.26
2	A_g	2070	2070	0.00	75.42	0.20	0.33
3	A_g	1167	1167	0.00	17.72	0.75	0.85
4	A_g	801	801	0.00	23.66	0.34	0.51
5	A_u	850	850	0.00	0.00	0.28	0.44
6	B_1g	2722	2722	0.00	104.28	0.75	0.86
7	B_1g	938	938	0.00	5.05	0.75	0.86
8	B_1u	1937	1937	45.15	0.00	0.00	0.00
9	B_1u	1006	1006	1.46	0.00	0.00	0.00
10	B_2g	1849	1849	0.00	9.64	0.75	0.86
11	B_2g	894	894	0.00	0.02	0.75	0.86
12	B_2u	2739	2739	237.25	0.00	0.00	0.00
13	B_2u	971	971	0.41	0.00	0.00	0.00
14	B_2u	362	362	11.27	0.00	0.00	0.00
15	B_3g	1081	1081	0.00	12.39	0.75	0.86
16	B_3u	2619	2619	183.52	0.00	0.00	0.00
17	B_3u	1692	1692	666.55	0.00	0.00	0.00
18	B_3u	1153	1153	70.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.914	0.000	0.000
B2	-0.914	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.486	1.050	0.000
H6	1.486	-1.050	0.000
H7	-1.486	1.050	0.000
H8	-1.486	-1.050	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8286	1.3439	1.3439	1.1957	1.1957	2.6200	2.6200
B2	1.8286		1.3439	1.3439	2.6200	2.6200	1.1957	1.1957
H3	1.3439	1.3439		1.9699	2.0691	2.0691	2.0691	2.0691
H4	1.3439	1.3439	1.9699		2.0691	2.0691	2.0691	2.0691
H5	1.1957	2.6200	2.0691	2.0691		2.1003	2.9720	3.6392
H6	1.1957	2.6200	2.0691	2.0691	2.1003		3.6392	2.9720
H7	2.6200	1.1957	2.0691	2.0691	2.9720	3.6392		2.1003
H8	2.6200	1.1957	2.0691	2.0691	3.6392	2.9720	2.1003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.739	B1	H4	B2	85.739
H3	B1	H4	94.261	H3	B1	H5	108.984
H3	B1	H6	108.984	H3	B2	H4	94.261
H3	B2	H7	108.984	H3	B2	H8	108.984
H4	B1	H5	108.984	H4	B1	H6	108.984
H4	B2	H7	108.984	H4	B2	H8	108.984
H5	B1	H6	122.871	H7	B2	H8	122.871

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/CEP-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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Number	Element	Mulliken
1	B	-0.453
2	B	-0.453
3	H	0.157
4	H	0.157
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148

<r²>	30.629
(<r²>)^1/2	5.534

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)