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	hartrees
Energy at 0K	-797.676102
Energy at 298.15K	-797.678228
HF Energy	-797.676102
Nuclear repulsion energy	84.473634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2658	2658	2.62
2	A	900	900	0.08
3	A	522	522	0.19
4	A	448	448	16.84
5	B	2660	2660	7.21
6	B	902	902	5.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.036	-0.055
S2	0.000	-1.036	-0.055
H3	0.955	1.226	0.888
H4	-0.955	-1.226	0.888

	S1	S2	H3	H4
S1		2.0722	1.3558	2.6305
S2	2.0722		2.6305	1.3558
H3	1.3558	2.6305		3.1086
H4	2.6305	1.3558	3.1086

Number	Element	Mulliken
1	S	-0.112
2	S	-0.112
3	H	0.112
4	H	0.112

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B1B95/cc-pCVDZ

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	3.571	0.520	0.000
y	0.520	6.527	0.000
z	0.000	0.000	3.503

<r²>	57.283
(<r²>)^1/2	7.569

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B1B95/cc-pCVDZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)