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	hartrees
Energy at 0K	-52.587415
Energy at 298.15K	-52.593236
HF Energy	-52.587415
Nuclear repulsion energy	32.064722

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	3046	2690	0.00	60.89	0.17	0.28
2	A_g	2361	2085	0.00	35.61	0.23	0.37
3	A_g	1332	1177	0.00	17.53	0.74	0.85
4	A_g	849	750	0.00	11.35	0.42	0.59
5	A_u	936	827	0.00	0.00	0.00	0.00
6	B_1g	3199	2825	0.00	43.46	0.75	0.86
7	B_1g	1017	898	0.00	7.35	0.75	0.86
8	B_1u	2251	1987	0.67	0.00	0.00	0.00
9	B_1u	1097	968	44.07	0.00	0.00	0.00
10	B_2g	1895	1674	0.00	8.89	0.75	0.86
11	B_2g	941	831	0.00	0.25	0.75	0.86
12	B_2u	3201	2827	1.66	0.00	0.00	0.00
13	B_2u	1065	940	0.06	0.00	0.00	0.00
14	B_2u	363	320	18.94	0.00	0.00	0.00
15	B_3g	1208	1067	0.00	17.41	0.75	0.86
16	B_3u	3045	2688	9.83	0.00	0.00	0.00
17	B_3u	1728	1526	566.15	0.00	0.00	0.00
18	B_3u	1323	1168	97.87	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.896	0.000	0.000
B2	-0.896	0.000	0.000
H3	0.000	0.000	0.988
H4	0.000	0.000	-0.988
H5	1.456	1.021	0.000
H6	1.456	-1.021	0.000
H7	-1.456	1.021	0.000
H8	-1.456	-1.021	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7924	1.3336	1.3336	1.1641	1.1641	2.5641	2.5641
B2	1.7924		1.3336	1.3336	2.5641	2.5641	1.1641	1.1641
H3	1.3336	1.3336		1.9751	2.0339	2.0339	2.0339	2.0339
H4	1.3336	1.3336	1.9751		2.0339	2.0339	2.0339	2.0339
H5	1.1641	2.5641	2.0339	2.0339		2.0414	2.9119	3.5562
H6	1.1641	2.5641	2.0339	2.0339	2.0414		3.5562	2.9119
H7	2.5641	1.1641	2.0339	2.0339	2.9119	3.5562		2.0414
H8	2.5641	1.1641	2.0339	2.0339	3.5562	2.9119	2.0414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.449	B1	H4	B2	84.449
H3	B1	H4	95.551	H3	B1	H5	108.853
H3	B1	H6	108.853	H3	B2	H4	95.551
H3	B2	H7	108.853	H3	B2	H8	108.853
H4	B1	H5	108.853	H4	B1	H6	108.853
H4	B2	H7	108.853	H4	B2	H8	108.853
H5	B1	H6	122.519	H7	B2	H8	122.519

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/STO-3G

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	-0.004
2	B	-0.004
3	H	0.032
4	H	0.032
5	H	-0.014
6	H	-0.014
7	H	-0.014
8	H	-0.014

<r²>	32.616
(<r²>)^1/2	5.711

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)