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	hartrees
Energy at 0K	-8.782014
Energy at 298.15K	-8.787996
HF Energy	-8.782014
Nuclear repulsion energy	18.539766

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	2722	2454	0.00	247.93	0.15	0.26
2	A_g	2137	1926	0.00	90.91	0.19	0.33
3	A_g	1240	1118	0.00	18.16	0.75	0.86
4	A_g	802	723	0.00	22.47	0.33	0.50
5	A_u	882	795	0.00	0.00	0.00	0.00
6	B_1g	2800	2524	0.00	112.81	0.75	0.86
7	B_1g	983	886	0.00	5.44	0.75	0.86
8	B_1u	1914	1725	154.05	0.00	0.00	0.00
9	B_1u	1055	951	4.58	0.00	0.00	0.00
10	B_2g	1808	1629	0.00	10.88	0.75	0.86
11	B_2g	803	724	0.00	0.21	0.75	0.86
12	B_2u	2818	2540	361.43	0.00	0.00	0.00
13	B_2u	1105	996	13.90	0.00	0.00	0.00
14	B_2u	413	372	8.61	0.00	0.00	0.00
15	B_3g	1196	1078	0.00	19.10	0.75	0.86
16	B_3u	2694	2428	245.55	0.00	0.00	0.00
17	B_3u	1743	1571	1097.14	0.00	0.00	0.00
18	B_3u	1214	1095	162.12	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.923	0.000	0.000
B2	-0.923	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.489	1.046	0.000
H6	1.489	-1.046	0.000
H7	-1.489	1.046	0.000
H8	-1.489	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8462	1.3423	1.3423	1.1893	1.1893	2.6290	2.6290
B2	1.8462		1.3423	1.3423	2.6290	2.6290	1.1893	1.1893
H3	1.3423	1.3423		1.9489	2.0641	2.0641	2.0641	2.0641
H4	1.3423	1.3423	1.9489		2.0641	2.0641	2.0641	2.0641
H5	1.1893	2.6290	2.0641	2.0641		2.0924	2.9775	3.6392
H6	1.1893	2.6290	2.0641	2.0641	2.0924		3.6392	2.9775
H7	2.6290	1.1893	2.0641	2.0641	2.9775	3.6392		2.0924
H8	2.6290	1.1893	2.0641	2.0641	3.6392	2.9775	2.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	86.899	B1	H4	B2	86.899
H3	B1	H4	93.101	H3	B1	H5	109.091
H3	B1	H6	109.091	H3	B2	H4	93.101
H3	B2	H7	109.091	H3	B2	H8	109.091
H4	B1	H5	109.091	H4	B1	H6	109.091
H4	B2	H7	109.091	H4	B2	H8	109.091
H5	B1	H6	123.206	H7	B2	H8	123.206

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/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	-0.258
2	B	-0.258
3	H	0.075
4	H	0.075
5	H	0.092
6	H	0.092
7	H	0.092
8	H	0.092

<r²>	30.909
(<r²>)^1/2	5.560

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)