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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	-1590.496679
Energy at 298.15K
HF Energy	-1589.976869
Nuclear repulsion energy	349.285951

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	510	476	0.00	44.26	0.06	0.12
2	A₁	209	196	0.00	2.85	0.74	0.85
3	B₁	458	428	0.00	28.31	0.75	0.86
4	B₂	326	305	0.34	9.77	0.75	0.86
5	E	431	402	0.00	7.15	0.75	0.86
5	E	431	402	0.00	7.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.435	0.315
S2	0.000	-1.435	0.315
S3	-1.435	0.000	-0.315
S4	1.435	0.000	-0.315

	S1	S2	S3	S4
S1		2.8709	2.1258	2.1258
S2	2.8709		2.1258	2.1258
S3	2.1258	2.1258		2.8709
S4	2.1258	2.1258	2.8709

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

using model chemistry: MP2=FULL/6-31G**

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	-1590.573737
Energy at 298.15K
HF Energy	-1589.902737
Nuclear repulsion energy	313.355393

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	638	596	0.00	29.46	0.31	0.47
2	A₁	296	277	0.18	0.00	0.33	0.49
3	A₁	118	110	0.00	2052.29	0.31	0.48
4	A₂	185	172	0.00	0.00	0.75	0.86
5	B₂	696	650	35.38	0.00	0.75	0.86
6	B₂	256	239	0.00	19.63	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.422	0.972
S2	-1.422	0.972
S3	1.422	-0.972
S4	-1.422	-0.972

	S1	S2	S3	S4
S1		2.8444	1.9430	3.4446
S2	2.8444		3.4446	1.9430
S3	1.9430	3.4446		2.8442
S4	3.4446	1.9430	2.8442

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	637	595	0.00	29.36	0.31	0.48
2	A_g	119	111	0.00	2086.74	0.31	0.48
3	A_u	185	173	0.00	0.00	0.00	0.00
4	B_1u	695	649	35.99	0.00	0.00	0.00
5	B_2u	297	278	0.19	0.00	0.33	0.49
6	B_3g	256	239	0.00	19.69	0.75	0.86

	S1	S2	S3	S4
S1		2.8437	1.9436	3.4444
S2	2.8437		3.4444	1.9436
S3	1.9436	3.4444		2.8437
S4	3.4444	1.9436	2.8437

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.526		S1	S3	S4	47.526
S2	S1	S3	47.526		S2	S4	S3	47.526

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.996		S1	S3	S4	90.004
S2	S1	S3	89.996		S2	S4	S3	90.004

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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