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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	-1592.083883
Energy at 298.15K
HF Energy	-1591.908001
Nuclear repulsion energy	346.052525

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	493	493	0.00	51.66	0.07	0.13
2	A₁	197	197	0.00	3.00	0.75	0.86
3	B₁	432	432	0.00	34.47	0.75	0.86
4	B₂	314	314	0.30	11.20	0.75	0.86
5	E	409	409	0.07	7.29	0.75	0.86
5	E	409	409	0.07	7.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.451	0.313
S2	0.000	-1.451	0.313
S3	-1.451	0.000	-0.313
S4	1.451	0.000	-0.313

	S1	S2	S3	S4
S1		2.9011	2.1447	2.1447
S2	2.9011		2.1447	2.1447
S3	2.1447	2.1447		2.9011
S4	2.1447	2.1447	2.9011

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

using model chemistry: B2PLYP=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	-1592.130761
Energy at 298.15K
HF Energy	-1591.902074
Nuclear repulsion energy	323.048014

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	679	679	0.00	38.80	0.22	0.36
2	A₁	215	215	0.00	33.49	0.44	0.61
3	A₁	108	108	6.86	0.00	0.20	0.34
4	A₂	214	214	0.00	0.00	0.75	0.86
5	B₂	667	667	39.26	0.00	0.75	0.86
6	B₂	295	295	0.00	18.59	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.346	0.964
S2	-1.346	0.964
S3	1.345	-0.964
S4	-1.345	-0.964

	S1	S2	S3	S4
S1		2.6912	1.9282	3.3103
S2	2.6912		3.3103	1.9282
S3	1.9282	3.3103		2.6903
S4	3.3103	1.9282	2.6903

	S1	S2	S3	S4
S1		2.6907	1.9283	3.3103
S2	2.6907		3.3103	1.9283
S3	1.9283	3.3103		2.6907
S4	3.3103	1.9283	2.6907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.442		S1	S3	S4	47.442
S2	S1	S3	47.442		S2	S4	S3	47.442

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.986		S1	S3	S4	90.014
S2	S1	S3	89.986		S2	S4	S3	90.014

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: B2PLYP=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)