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	hartrees
Energy at 0K	-53.289634
Energy at 298.15K	-53.295520
HF Energy	-53.289634
Nuclear repulsion energy	32.148226

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	2611	2611	0.00	303.15	0.06	0.12
2	A_g	2182	2182	0.00	85.57	0.05	0.09
3	A_g	1204	1204	0.00	5.72	0.67	0.80
4	A_g	812	812	0.00	19.55	0.14	0.25
5	A_u	852	852	0.00	0.00	0.12	0.21
6	B_1g	2686	2686	0.00	110.18	0.75	0.86
7	B_1g	938	938	0.00	0.45	0.75	0.86
8	B_1u	2025	2025	6.73	0.00	0.00	0.00
9	B_1u	988	988	22.18	0.00	0.75	0.86
10	B_2g	1881	1881	0.00	2.99	0.75	0.86
11	B_2g	905	905	0.00	0.06	0.75	0.86
12	B_2u	2700	2700	173.81	0.00	0.00	0.00
13	B_2u	948	948	0.29	0.00	0.16	0.00
14	B_2u	350	350	17.25	0.00	0.00	0.00
15	B_3g	1029	1029	0.00	5.44	0.75	0.86
16	B_3u	2595	2595	148.07	0.00	0.00	0.00
17	B_3u	1709	1709	465.94	0.00	0.00	0.00
18	B_3u	1196	1196	64.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.456	1.038	0.000
H6	1.456	-1.038	0.000
H7	-1.456	1.038	0.000
H8	-1.456	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7547	1.3153	1.3153	1.1887	1.1887	2.5540	2.5540
B2	1.7547		1.3153	1.3153	2.5540	2.5540	1.1887	1.1887
H3	1.3153	1.3153		1.9598	2.0392	2.0392	2.0392	2.0392
H4	1.3153	1.3153	1.9598		2.0392	2.0392	2.0392	2.0392
H5	1.1887	2.5540	2.0392	2.0392		2.0767	2.9121	3.5768
H6	1.1887	2.5540	2.0392	2.0392	2.0767		3.5768	2.9121
H7	2.5540	1.1887	2.0392	2.0392	2.9121	3.5768		2.0767
H8	2.5540	1.1887	2.0392	2.0392	3.5768	2.9121	2.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.678	B1	H4	B2	83.678
H3	B1	H4	96.322	H3	B1	H5	108.950
H3	B1	H6	108.950	H3	B2	H4	96.322
H3	B2	H7	108.950	H3	B2	H8	108.950
H4	B1	H5	108.950	H4	B1	H6	108.950
H4	B2	H7	108.950	H4	B2	H8	108.950
H5	B1	H6	121.734	H7	B2	H8	121.734

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	1.008
2	B	1.008
3	H	-0.226
4	H	-0.226
5	H	-0.391
6	H	-0.391
7	H	-0.391
8	H	-0.391

<r²>	33.121
(<r²>)^1/2	5.755

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)