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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1592.221608
Energy at 298.15K
HF Energy	-1592.011121
Nuclear repulsion energy	345.238598

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	501	501	0.00	48.14	0.07	0.12
2	A₁	194	194	0.00	3.71	0.73	0.84
3	B₁	439	439	0.00	30.49	0.75	0.86
4	B₂	302	302	0.05	10.45	0.75	0.86
5	E	417	417	0.10	6.94	0.75	0.86
5	E	417	417	0.10	6.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.452	0.319
S2	0.000	-1.452	0.319
S3	-1.452	0.000	-0.319
S4	1.452	0.000	-0.319

	S1	S2	S3	S4
S1		2.9047	2.1506	2.1506
S2	2.9047		2.1506	2.1506
S3	2.1506	2.1506		2.9047
S4	2.1506	2.1506	2.9047

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

using model chemistry: B2PLYP=FULLultrafine/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	-1592.262424
Energy at 298.15K
HF Energy	-1591.999898
Nuclear repulsion energy	324.639899

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	670	670	0.00	39.08	0.21	0.35
2	A₁	228	228	0.00	14.04	0.50	0.67
3	A₁	115	115	9.04	0.00	0.28	0.44
4	A₂	220	220	0.00	0.00	0.75	0.86
5	B₂	657	657	46.47	0.00	0.75	0.86
6	B₂	303	303	0.00	16.49	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.328	0.967
S2	-1.328	0.967
S3	1.328	-0.967
S4	-1.328	-0.967

	S1	S2	S3	S4
S1		2.6552	1.9337	3.2847
S2	2.6552		3.2847	1.9337
S3	1.9337	3.2847		2.6551
S4	3.2847	1.9337	2.6551

	S1	S2	S3	S4
S1		2.6551	1.9336	3.2846
S2	2.6551		3.2846	1.9336
S3	1.9336	3.2846		2.6551
S4	3.2846	1.9336	2.6551

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.523		S1	S3	S4	47.523
S2	S1	S3	47.523		S2	S4	S3	47.523

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: B2PLYP=FULLultrafine/TZVP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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