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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	-1590.597366
Energy at 298.15K
HF Energy	-1590.082623
Nuclear repulsion energy	348.083708

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	519	492	0.00	41.71	0.06	0.11
2	A₁	204	194	0.00	3.66	0.72	0.84
3	B₁	465	440	0.00	25.49	0.75	0.86
4	B₂	307	291	0.06	9.14	0.75	0.86
5	E	438	416	0.00	7.02	0.75	0.86
5	E	438	416	0.00	7.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.438	0.324
S2	0.000	-1.438	0.324
S3	-1.438	0.000	-0.324
S4	1.438	0.000	-0.324

	S1	S2	S3	S4
S1		2.8760	2.1344	2.1344
S2	2.8760		2.1344	2.1344
S3	2.1344	2.1344		2.8760
S4	2.1344	2.1344	2.8760

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

using model chemistry: MP2/TZVP

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	-1590.665863
Energy at 298.15K
HF Energy	-1590.007709
Nuclear repulsion energy	319.755655

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	628	596	0.00	705.62	0.45	0.62
2	A₁	386	366	0.19	0.91	0.33	0.50
3	A₁	173	164	0.00	283268.10	0.33	0.50
4	A₂	207	196	0.00	0.00	0.75	0.86
5	B₂	820	777	2304.43	0.01	0.75	0.86
6	B₂	284	270	0.00	59.24	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.356	0.976
S2	-1.356	0.976
S3	1.356	-0.976
S4	-1.356	-0.976

	S1	S2	S3	S4
S1		2.7127	1.9521	3.3419
S2	2.7127		3.3419	1.9521
S3	1.9521	3.3419		2.7122
S4	3.3419	1.9521	2.7122

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	629	596	0.00	703.13	0.45	0.62
2	A_g	173	164	0.00	282427.30	0.33	0.50
3	A_u	207	196	0.00	0.00	0.00	0.00
4	B_1u	820	777	2299.49	0.00	0.75	0.86
5	B_2u	386	366	0.19	0.00	0.75	0.86
6	B_3g	284	270	0.00	59.17	0.75	0.86

	S1	S2	S3	S4
S1		2.7125	1.9520	3.3419
S2	2.7125		3.3419	1.9520
S3	1.9520	3.3419		2.7125
S4	3.3419	1.9520	2.7125

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.644		S1	S3	S4	47.644
S2	S1	S3	47.644		S2	S4	S3	47.644

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

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/TZVP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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