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	hartrees
Energy at 0K	-797.669800
Energy at 298.15K
HF Energy	-797.669800
Nuclear repulsion energy	85.312836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2664	2664	0.18
2	A	905	905	0.14
3	A	532	532	0.00
4	A	451	451	12.79
5	B	2667	2667	2.76
6	B	906	906	6.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.025	-0.055
S2	0.000	-1.025	-0.055
H3	0.948	1.227	0.878
H4	-0.948	-1.227	0.878

	S1	S2	H3	H4
S1		2.0501	1.3453	2.6153
S2	2.0501		2.6153	1.3453
H3	1.3453	2.6153		3.1004
H4	2.6153	1.3453	3.1004

Number	Element	Mulliken
1	S	-0.179
2	S	-0.179
3	H	0.179
4	H	0.179

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: mPW1PW91/aug-cc-pCVTZ

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	5.670	0.361	0.000
y	0.361	8.330	0.000
z	0.000	0.000	5.635

<r²>	56.665
(<r²>)^1/2	7.528

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: mPW1PW91/aug-cc-pCVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)