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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	-1592.138551
Energy at 298.15K
HF Energy	-1592.138551
Nuclear repulsion energy	347.449158

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	505	501	0.00	37.65	0.04	0.08
2	A₁	201	200	0.00	2.54	0.75	0.86
3	B₁	422	419	0.00	17.61	0.75	0.86
4	B₂	278	276	0.01	10.37	0.75	0.86
5	E	399	396	0.24	3.84	0.75	0.86
5	E	399	396	0.24	3.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.440	0.325
S2	0.000	-1.440	0.325
S3	-1.440	0.000	-0.325
S4	1.440	0.000	-0.325

	S1	S2	S3	S4
S1		2.8810	2.1384	2.1384
S2	2.8810		2.1384	2.1384
S3	2.1384	2.1384		2.8810
S4	2.1384	2.1384	2.8810

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-1592.179695
Energy at 298.15K
HF Energy	-1592.179695
Nuclear repulsion energy	329.856218

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	682	677	2.76	28.65	0.17	0.29
2	A₁	307	305	5.20	30.98	0.20	0.33
3	A₁	91	90	2.61	4.90	0.50	0.66
4	A₂	218	216	0.00	0.04	0.75	0.86
5	B₂	652	648	88.98	1.77	0.75	0.86
6	B₂	321	319	0.00	12.46	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.117	0.940
S2	-1.117	0.940
S3	1.519	-0.940
S4	-1.519	-0.940

	S1	S2	S3	S4
S1		2.2330	1.9229	3.2374
S2	2.2330		3.2374	1.9229
S3	1.9229	3.2374		3.0375
S4	3.2374	1.9229	3.0375

	hartrees
Energy at 0K	-1592.178479
Energy at 298.15K
HF Energy	-1592.178479
Nuclear repulsion energy	332.108361

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	706	702	0.00	32.31	0.19	0.32
2	A_g	278	276	0.00	30.02	0.23	0.38
3	A_u	238	237	0.00	0.00	0.00	0.00
4	B_1u	661	657	89.08	0.00	0.00	0.00
5	B_2u	89i	88i	12.06	0.00	0.00	0.00
6	B_3g	325	323	0.00	12.81	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.957	1.280
S2	0.957	-1.280
S3	-0.957	1.280
S4	-0.957	-1.280

	S1	S2	S3	S4
S1		2.5607	1.9141	3.1970
S2	2.5607		3.1970	1.9141
S3	1.9141	3.1970		2.5607
S4	3.1970	1.9141	2.5607

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.652		S1	S3	S4	47.652
S2	S1	S3	47.652		S2	S4	S3	47.652

<r²>	171.114
(<r²>)^1/2	13.081

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	102.075		S1	S3	S4	77.925
S2	S1	S3	102.075		S2	S4	S3	77.925

Number	Element	Mulliken
1	S	0.090
2	S	0.090
3	S	-0.090
4	S	-0.090

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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