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	hartrees
Energy at 0K	-797.681729
Energy at 298.15K	-797.683850
HF Energy	-797.681729
Nuclear repulsion energy	84.460498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2660	2546	3.53
2	A	911	871	0.29
3	A	519	497	0.14
4	A	451	432	19.15
5	B	2662	2547	6.82
6	B	909	870	7.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.037	-0.055
S2	0.000	-1.037	-0.055
H3	0.950	1.228	0.883
H4	-0.950	-1.228	0.883

	S1	S2	H3	H4
S1		2.0746	1.3491	2.6296
S2	2.0746		2.6296	1.3491
H3	1.3491	2.6296		3.1051
H4	2.6296	1.3491	3.1051

Number	Element	Mulliken
1	S	-0.117
2	S	-0.117
3	H	0.117
4	H	0.117

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B1B95/TZVP

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	3.689	0.425	0.000
y	0.425	6.674	0.000
z	0.000	0.000	3.646

<r²>	57.537
(<r²>)^1/2	7.585

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)