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	hartrees
Energy at 0K	-797.295151
Energy at 298.15K	-797.297261
HF Energy	-797.295151
Nuclear repulsion energy	84.523467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2674	2552	7.93
2	A	912	870	1.15
3	A	525	501	0.12
4	A	441	421	20.56
5	B	2676	2554	12.38
6	B	909	867	14.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.036	-0.055
S2	0.000	-1.036	-0.055
H3	0.951	1.245	0.880
H4	-0.951	-1.245	0.880

	S1	S2	H3	H4
S1		2.0714	1.3499	2.6422
S2	2.0714		2.6422	1.3499
H3	1.3499	2.6422		3.1339
H4	2.6422	1.3499	3.1339

Number	Element	Mulliken
1	S	-0.102
2	S	-0.102
3	H	0.102
4	H	0.102

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: HSEh1PBE/6-31G**

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	3.597	0.485	0.000
y	0.485	6.551	0.000
z	0.000	0.000	3.526

<r²>	57.621
(<r²>)^1/2	7.591

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)