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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	-1584.878629
Energy at 298.15K
HF Energy	-1584.878629
Nuclear repulsion energy	312.753872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	424	417	0.00	42.06	0.06	0.11
2	A₁	150	148	0.00	10.21	0.75	0.86
3	B₁	292	287	0.00	28.03	0.75	0.86
4	B₂	248	244	0.10	20.69	0.75	0.86
5	E	311	305	1.06	7.49	0.75	0.86
5	E	311	305	1.06	7.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.596	0.374
S2	0.000	-1.596	0.374
S3	-1.596	0.000	-0.374
S4	1.596	0.000	-0.374

	S1	S2	S3	S4
S1		3.1922	2.3779	2.3779
S2	3.1922		2.3779	2.3779
S3	2.3779	2.3779		3.1922
S4	2.3779	2.3779	3.1922

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

using model chemistry: B97D3/3-21G

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	-1584.915867
Energy at 298.15K
HF Energy	-1584.915867
Nuclear repulsion energy	305.089113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	535	526	0.00	31.22	0.27	0.43
2	A₁	272	268	0.00	26.90	0.26	0.41
3	A₁	141	139	5.83	0.00	0.68	0.81
4	A₂	181	178	0.00	0.00	0.75	0.86
5	B₂	507	499	54.83	0.00	0.75	0.86
6	B₂	258	253	0.00	20.91	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.385	1.048
S2	-1.385	1.048
S3	1.385	-1.048
S4	-1.385	-1.048

	S1	S2	S3	S4
S1		2.7708	2.0954	3.4737
S2	2.7708		3.4737	2.0954
S3	2.0954	3.4737		2.7703
S4	3.4737	2.0954	2.7703

	S1	S2	S3	S4
S1		2.7704	2.0953	3.4735
S2	2.7704		3.4735	2.0953
S3	2.0953	3.4735		2.7704
S4	3.4735	2.0953	2.7704

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.839		S1	S3	S4	47.839
S2	S1	S3	47.839		S2	S4	S3	47.839

<r²>	204.966
(<r²>)^1/2	14.317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.993		S1	S3	S4	90.007
S2	S1	S3	89.993		S2	S4	S3	90.007

	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: B97D3/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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