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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	-1584.651349
Energy at 298.15K
HF Energy	-1584.651349
Nuclear repulsion energy	317.512712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	456	439	0.00
2	A₁	153	147	0.00
3	B₁	359	345	0.00
4	B₂	262	252	0.23
5	E	358	344	0.05
5	E	358	344	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.573	0.366
S2	0.000	-1.573	0.366
S3	-1.573	0.000	-0.366
S4	1.573	0.000	-0.366

	S1	S2	S3	S4
S1		3.1459	2.3418	2.3418
S2	3.1459		2.3418	2.3418
S3	2.3418	2.3418		3.1459
S4	2.3418	2.3418	3.1459

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

using model chemistry: B3PW91/3-21G

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	-1584.668283
Energy at 298.15K
HF Energy	-1584.668283
Nuclear repulsion energy	310.855715

Atom	y (Å)	z (Å)
S1	1.351	1.034
S2	-1.351	1.034
S3	1.352	-1.034
S4	-1.352	-1.034

	S1	S2	S3	S4
S1		2.7029	2.0680	3.4034
S2	2.7029		3.4034	2.0680
S3	2.0680	3.4034		2.7035
S4	3.4034	2.0680	2.7035

	S1	S2	S3	S4
S1		2.7030	2.0679	3.4033
S2	2.7030		3.4033	2.0679
S3	2.0679	3.4033		2.7030
S4	3.4033	2.0679	2.7030

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.803		S1	S3	S4	47.803
S2	S1	S3	47.803		S2	S4	S3	47.803

<r²>	200.320
(<r²>)^1/2	14.153

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

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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