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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1590.894678
Energy at 298.15K
HF Energy	-1590.124823
Nuclear repulsion energy	349.803034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	515	515
2	A₁	205	205
3	B₁	456	456
4	B₂	305	305
5	E	429	429
5	E	429	429

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.318
S2	0.000	-1.432	0.318
S3	-1.432	0.000	-0.318
S4	1.432	0.000	-0.318

	S1	S2	S3	S4
S1		2.8645	2.1232	2.1232
S2	2.8645		2.1232	2.1232
S3	2.1232	2.1232		2.8645
S4	2.1232	2.1232	2.8645

All results from a given calculation for S₄ (Sulfur tetramer)

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

	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

	hartrees
Energy at 0K	-1590.920479
Energy at 298.15K
HF Energy	-1590.093627
Nuclear repulsion energy	331.608308

	hartrees
Energy at 0K	-1590.917006
Energy at 298.15K
HF Energy	-1590.063825
Nuclear repulsion energy	333.343503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	711	711
2	A_g	277	277
3	A_u	235	235
4	B_1u	186i	186i
5	B_2u	133i	133i
6	B_3g	302	302

Atom	y (Å)	z (Å)
S1	0.950	1.280
S2	0.950	-1.280
S3	-0.950	1.280
S4	-0.950	-1.280

	S1	S2	S3	S4
S1		2.5608	1.9002	3.1888
S2	2.5608		3.1888	1.9002
S3	1.9002	3.1888		2.5608
S4	3.1888	1.9002	2.5608

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.581		S1	S3	S4	47.581
S2	S1	S3	47.581		S2	S4	S3	47.581

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

All results from a given calculation for S₄ (Sulfur tetramer)