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

	hartrees
Energy at 0K	-1590.757267
Energy at 298.15K
HF Energy	-1590.030171
Nuclear repulsion energy	353.571709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	549	516	33.83	0.04	0.07
2	A₁	217	204	1.79	0.75	0.86
3	B₁	492	462	15.25	0.75	0.86
4	B₂	307	289	8.15	0.75	0.86
5	E	462	434	4.28	0.75	0.86
5	E	462	434	4.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.415	0.322
S2	0.000	-1.415	0.322
S3	-1.415	0.000	-0.322
S4	1.415	0.000	-0.322

	S1	S2	S3	S4
S1		2.8293	2.1019	2.1019
S2	2.8293		2.1019	2.1019
S3	2.1019	2.1019		2.8293
S4	2.1019	2.1019	2.8293

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-1590.823258
Energy at 298.15K
HF Energy	-1589.963982
Nuclear repulsion energy	330.010389

Atom	y (Å)	z (Å)
S1	1.291	0.961
S2	-1.291	0.961
S3	1.291	-0.961
S4	-1.291	-0.961

	S1	S2	S3	S4
S1		2.5814	1.9230	3.2191
S2	2.5814		3.2191	1.9230
S3	1.9230	3.2191		2.5819
S4	3.2191	1.9230	2.5819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	673	633	0.00	0.00	0.33	0.50
2	A_g	233	219	0.00	0.00	0.33	0.50
3	A_u	233	219	0.00	9573.09	0.75	0.86
4	B_1u	5481	5152	0.00	0.00	0.38	0.55
5	B_2u	432	406	0.10	0.02	0.71	0.83
6	B_3g	317	298	0.00	0.00	0.75	0.86

	S1	S2	S3	S4
S1		2.5822	1.9226	3.2193
S2	2.5822		3.2193	1.9226
S3	1.9226	3.2193		2.5822
S4	3.2193	1.9226	2.5822

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.698		S1	S3	S4	47.698
S2	S1	S3	47.698		S2	S4	S3	47.698

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.008		S1	S3	S4	89.992
S2	S1	S3	90.008		S2	S4	S3	89.992

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: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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