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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	yes	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1591.055068
Energy at 298.15K
HF Energy	-1590.147566
Nuclear repulsion energy	349.241109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	521	499
2	A₁	203	194
3	B₁	461	441
4	B₂	304	291
5	E	436	417
5	E	436	417

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.435	0.319
S2	0.000	-1.435	0.319
S3	-1.435	0.000	-0.319
S4	1.435	0.000	-0.319

	S1	S2	S3	S4
S1		2.8691	2.1267	2.1267
S2	2.8691		2.1267	2.1267
S3	2.1267	2.1267		2.8691
S4	2.1267	2.1267	2.8691

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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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	-1591.078384
Energy at 298.15K
HF Energy	-1590.113394
Nuclear repulsion energy	330.976074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	681	651
2	A₁	337	323
3	A₁	134	128
4	A₂	210	201
5	B₂	630	602
6	B₂	326	312

Atom	y (Å)	z (Å)
S1	1.088	0.934
S2	-1.088	0.934
S3	1.544	-0.934
S4	-1.544	-0.934

	S1	S2	S3	S4
S1		2.1765	1.9227	3.2278
S2	2.1765		3.2278	1.9227
S3	1.9227	3.2278		3.0883
S4	3.2278	1.9227	3.0883

	hartrees
Energy at 0K	-1591.074971
Energy at 298.15K
HF Energy	-1590.085049
Nuclear repulsion energy	332.923780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	715	684
2	A_g	279	267
3	A_u	236	226
4	B_1u	249	238
5	B_2u	137i	131i
6	B_3g	313	299

Atom	y (Å)	z (Å)
S1	0.954	1.278
S2	0.954	-1.278
S3	-0.954	1.278
S4	-0.954	-1.278

	S1	S2	S3	S4
S1		2.5563	1.9080	3.1898
S2	2.5563		3.1898	1.9080
S3	1.9080	3.1898		2.5563
S4	3.1898	1.9080	2.5563

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	103.717		S1	S3	S4	76.283
S2	S1	S3	103.717		S2	S4	S3	76.283

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)=FULL/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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