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	hartrees
Energy at 0K	-797.367880
Energy at 298.15K
HF Energy	-797.246407
Nuclear repulsion energy	84.398209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2675	2570	0.23
2	A	898	863	0.15
3	A	513	493	0.00
4	A	431	414	12.63
5	B	2677	2572	1.97
6	B	897	862	5.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.039	-0.055
S2	0.000	-1.039	-0.055
H3	0.948	1.230	0.880
H4	-0.948	-1.230	0.880

	S1	S2	H3	H4
S1		2.0779	1.3445	2.6304
S2	2.0779		2.6304	1.3445
H3	1.3445	2.6304		3.1053
H4	2.6304	1.3445	3.1053

Number	Element	Mulliken
1	S	-0.144
2	S	-0.144
3	H	0.144
4	H	0.144

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B2PLYP/aug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	5.756	0.349	0.017
y	0.349	8.491	0.011
z	0.017	0.011	5.725

<r²>	57.832
(<r²>)^1/2	7.605

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)