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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	-1590.579195
Energy at 298.15K
HF Energy	-1590.070132
Nuclear repulsion energy	345.535241

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	512	488	0.00	35.71	0.05	0.09
2	A₁	199	189	0.00	3.73	0.75	0.86
3	B₁	455	433	0.00	19.82	0.75	0.86
4	B₂	310	295	0.04	10.31	0.75	0.86
5	E	427	407	0.01	5.80	0.75	0.86
5	E	427	407	0.01	5.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.450	0.322
S2	0.000	-1.450	0.322
S3	-1.450	0.000	-0.322
S4	1.450	0.000	-0.322

	S1	S2	S3	S4
S1		2.8999	2.1494	2.1494
S2	2.8999		2.1494	2.1494
S3	2.1494	2.1494		2.8999
S4	2.1494	2.1494	2.8999

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

using model chemistry: MP2/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	-1590.654691
Energy at 298.15K
HF Energy	-1589.998882
Nuclear repulsion energy	317.229634

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	635	605	0.00	91.81	0.66	0.79
2	A₁	373	355	0.13	0.01	0.33	0.50
3	A₁	167	159	0.00	40287.95	0.33	0.49
4	A₂	202	192	0.00	0.00	0.75	0.86
5	B₂	752	716	543.01	0.00	0.75	0.86
6	B₂	281	268	0.00	30.00	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.374	0.979
S2	-1.374	0.979
S3	1.374	-0.979
S4	-1.374	-0.979

	S1	S2	S3	S4
S1		2.7484	1.9583	3.3746
S2	2.7484		3.3746	1.9583
S3	1.9583	3.3746		2.7482
S4	3.3746	1.9583	2.7482

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	635	605	0.00	95.12	0.65	0.79
2	A_g	168	160	0.00	41694.27	0.33	0.50
3	A_u	202	192	0.00	0.00	0.00	0.00
4	B_1u	753	717	557.73	0.00	0.00	0.00
5	B_2u	374	356	0.14	0.00	0.75	0.86
6	B_3g	281	268	0.00	30.28	0.75	0.86

	S1	S2	S3	S4
S1		2.7475	1.9585	3.3740
S2	2.7475		3.3740	1.9585
S3	1.9585	3.3740		2.7475
S4	3.3740	1.9585	2.7475

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.578		S1	S3	S4	47.578
S2	S1	S3	47.578		S2	S4	S3	47.578

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/cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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