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	hartrees
Energy at 0K	-53.265484
Energy at 298.15K	-53.271323
HF Energy	-53.265484
Nuclear repulsion energy	31.964100

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	2616	2616	0.00	316.20	0.07	0.12
2	A_g	2177	2177	0.00	90.91	0.04	0.08
3	A_g	1183	1183	0.00	6.53	0.65	0.78
4	A_g	812	812	0.00	19.12	0.15	0.26
5	A_u	839	839	0.00	0.00	0.00	0.00
6	B_1g	2698	2698	0.00	122.56	0.75	0.86
7	B_1g	924	924	0.00	0.49	0.75	0.86
8	B_1u	2025	2025	5.68	0.00	0.00	0.00
9	B_1u	977	977	20.47	0.00	0.75	0.86
10	B_2g	1877	1877	0.00	3.58	0.75	0.86
11	B_2g	887	887	0.00	0.01	0.75	0.86
12	B_2u	2714	2714	168.30	0.00	0.00	0.00
13	B_2u	909	909	0.10	0.00	0.00	0.00
14	B_2u	330	330	16.60	0.00	0.00	0.00
15	B_3g	994	994	0.00	6.19	0.75	0.86
16	B_3u	2600	2600	149.20	0.00	0.00	0.00
17	B_3u	1709	1709	431.50	0.00	0.00	0.00
18	B_3u	1171	1171	64.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.462	1.046	0.000
H6	1.462	-1.046	0.000
H7	-1.462	1.046	0.000
H8	-1.462	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7640	1.3227	1.3227	1.1965	1.1965	2.5673	2.5673
B2	1.7640		1.3227	1.3227	2.5673	2.5673	1.1965	1.1965
H3	1.3227	1.3227		1.9715	2.0506	2.0506	2.0506	2.0506
H4	1.3227	1.3227	1.9715		2.0506	2.0506	2.0506	2.0506
H5	1.1965	2.5673	2.0506	2.0506		2.0925	2.9248	3.5962
H6	1.1965	2.5673	2.0506	2.0506	2.0925		3.5962	2.9248
H7	2.5673	1.1965	2.0506	2.0506	2.9248	3.5962		2.0925
H8	2.5673	1.1965	2.0506	2.0506	3.5962	2.9248	2.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.639	B1	H4	B2	83.639
H3	B1	H4	96.361	H3	B1	H5	108.873
H3	B1	H6	108.873	H3	B2	H4	96.361
H3	B2	H7	108.873	H3	B2	H8	108.873
H4	B1	H5	108.873	H4	B1	H6	108.873
H4	B2	H7	108.873	H4	B2	H8	108.873
H5	B1	H6	121.960	H7	B2	H8	121.960

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: mPW1PW91/daug-cc-pVDZ

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	-2.244
2	B	-2.244
3	H	0.580
4	H	0.580
5	H	0.832
6	H	0.832
7	H	0.832
8	H	0.832

<r²>	33.397
(<r²>)^1/2	5.779

All results from a given calculation for B2H6 (Diborane)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)