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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	-1590.634843
Energy at 298.15K
HF Energy	-1590.084806
Nuclear repulsion energy	344.693769

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	505	0.00	42.85	0.04	0.07
2	A₁	207	207	0.00	1.23	0.72	0.84
3	B₁	440	440	0.00	15.82	0.75	0.86
4	B₂	305	305	0.05	6.64	0.75	0.86
5	E	415	415	0.00	3.68	0.75	0.86
5	E	415	415	0.00	3.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.449	0.336
S2	0.000	-1.449	0.336
S3	-1.449	0.000	-0.336
S4	1.449	0.000	-0.336

	S1	S2	S3	S4
S1		2.8985	2.1570	2.1570
S2	2.8985		2.1570	2.1570
S3	2.1570	2.1570		2.8985
S4	2.1570	2.1570	2.8985

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

using model chemistry: MP2/daug-cc-pVDZ

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	-1590.714772
Energy at 298.15K
HF Energy	-1590.012528
Nuclear repulsion energy	317.855739

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	612	612	0.00	293.56	0.54	0.71
2	A₁	444	444	1.11	0.05	0.33	0.49
3	A₁	189	189	0.00	166469.30	0.33	0.50
4	A₂	200	200	0.00	0.00	0.75	0.86
5	B₂	794	794	1818.81	0.00	0.75	0.86
6	B₂	278	278	0.00	2.43	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.360	0.985
S2	-1.360	0.985
S3	1.360	-0.985
S4	-1.360	-0.985

	S1	S2	S3	S4
S1		2.7192	1.9701	3.3578
S2	2.7192		3.3578	1.9701
S3	1.9701	3.3578		2.7191
S4	3.3578	1.9701	2.7191

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	612	612	0.00	292.54	0.55	0.71
2	A_g	188	188	0.00	165224.60	0.33	0.50
3	A_u	200	200	0.00	0.00	0.75	0.86
4	B_1u	793	793	1807.67	0.00	0.61	0.76
5	B_2u	444	444	1.13	0.00	0.47	0.64
6	B_3g	278	278	0.00	2.43	0.75	0.86

	S1	S2	S3	S4
S1		2.7193	1.9705	3.3582
S2	2.7193		3.3582	1.9705
S3	1.9705	3.3582		2.7193
S4	3.3582	1.9705	2.7193

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.787		S1	S3	S4	47.787
S2	S1	S3	47.787		S2	S4	S3	47.787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.998		S1	S3	S4	90.002
S2	S1	S3	89.998		S2	S4	S3	90.002

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/daug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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