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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	-1592.674540
Energy at 298.15K
HF Energy	-1592.674540
Nuclear repulsion energy	352.267465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	531	512
2	A₁	206	199
3	B₁	469	452
4	B₂	298	288
5	E	439	424
5	E	439	424

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.423	0.312
S2	0.000	-1.423	0.312
S3	-1.423	0.000	-0.312
S4	1.423	0.000	-0.312

	S1	S2	S3	S4
S1		2.8470	2.1076	2.1076
S2	2.8470		2.1076	2.1076
S3	2.1076	2.1076		2.8470
S4	2.1076	2.1076	2.8470

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

using model chemistry: B3PW91/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	-1592.702645
Energy at 298.15K
HF Energy	-1592.702645
Nuclear repulsion energy	333.902121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	700	675	6.97
2	A₁	397	382	4.97
3	A₁	111	107	0.30
4	A₂	219	211	0.00
5	B₂	671	647	118.75
6	B₂	342	329	0.18

Atom	y (Å)	z (Å)
S1	1.046	0.909
S2	-1.046	0.909
S3	1.602	-0.909
S4	-1.602	-0.909

	S1	S2	S3	S4
S1		2.0921	1.9011	3.2120
S2	2.0921		3.2120	1.9011
S3	1.9011	3.2120		3.2039
S4	3.2120	1.9011	3.2039

	hartrees
Energy at 0K	-1592.696352
Energy at 298.15K
HF Energy	-1592.696352
Nuclear repulsion energy	338.206711

Atom	y (Å)	z (Å)
S1	0.942	1.254
S2	0.942	-1.254
S3	-0.942	1.254
S4	-0.942	-1.254

	S1	S2	S3	S4
S1		2.5085	1.8837	3.1370
S2	2.5085		3.1370	1.8837
S3	1.8837	3.1370		2.5085
S4	3.1370	1.8837	2.5085

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.515		S1	S3	S4	47.515
S2	S1	S3	47.515		S2	S4	S3	47.515

<r²>	167.362
(<r²>)^1/2	12.937

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.001		S1	S3	S4	72.999
S2	S1	S3	107.001		S2	S4	S3	72.999

Number	Element	Mulliken
1	S	0.134
2	S	0.134
3	S	-0.134
4	S	-0.134

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

using model chemistry: B3PW91/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)