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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	-1592.873633
Energy at 298.15K
HF Energy	-1592.873633
Nuclear repulsion energy	348.603962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	507	507	0.00
2	A₁	198	198	0.00
3	B₁	445	445	0.00
4	B₂	299	299	0.00
5	E	416	416	0.03
5	E	416	416	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.440	0.310
S2	0.000	-1.440	0.310
S3	-1.440	0.000	-0.310
S4	1.440	0.000	-0.310

	S1	S2	S3	S4
S1		2.8800	2.1290	2.1290
S2	2.8800		2.1290	2.1290
S3	2.1290	2.1290		2.8800
S4	2.1290	2.1290	2.8800

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

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

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	-1592.904615
Energy at 298.15K
HF Energy	-1592.904615
Nuclear repulsion energy	330.349457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	676	676	6.35
2	A₁	372	372	4.92
3	A₁	107	107	0.23
4	A₂	211	211	0.00
5	B₂	649	649	120.13
6	B₂	334	334	0.21

Atom	y (Å)	z (Å)
S1	1.057	0.911
S2	-1.057	0.911
S3	1.638	-0.911
S4	-1.638	-0.911

	S1	S2	S3	S4
S1		2.1147	1.9125	3.2536
S2	2.1147		3.2536	1.9125
S3	1.9125	3.2536		3.2764
S4	3.2536	1.9125	3.2764

	hartrees
Energy at 0K	-1592.898410
Energy at 298.15K
HF Energy	-1592.898410
Nuclear repulsion energy	334.204322

Atom	y (Å)	z (Å)
S1	0.947	1.278
S2	0.947	-1.278
S3	-0.947	1.278
S4	-0.947	-1.278

	S1	S2	S3	S4
S1		2.5553	1.8946	3.1811
S2	2.5553		3.1811	1.8946
S3	1.8946	3.1811		2.5553
S4	3.1811	1.8946	2.5553

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.438		S1	S3	S4	47.438
S2	S1	S3	47.438		S2	S4	S3	47.438

<r²>	170.544
(<r²>)^1/2	13.059

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.681		S1	S3	S4	72.319
S2	S1	S3	107.681		S2	S4	S3	72.319

Number	Element	Mulliken
1	S	0.130
2	S	0.130
3	S	-0.130
4	S	-0.130

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

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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