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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	-1592.310183
Energy at 298.15K
HF Energy	-1592.002317
Nuclear repulsion energy	345.019594

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	489	489	0.00	55.24	0.08	0.14
2	A₁	196	196	0.00	3.77	0.69	0.82
3	B₁	423	423	0.00	37.42	0.75	0.86
4	B₂	304	304	0.04	9.56	0.75	0.86
5	E	403	403	0.09	8.13	0.75	0.86
5	E	403	403	0.09	8.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.452	0.322
S2	0.000	-1.452	0.322
S3	-1.452	0.000	-0.322
S4	1.452	0.000	-0.322

	S1	S2	S3	S4
S1		2.9048	2.1525	2.1525
S2	2.9048		2.1525	2.1525
S3	2.1525	2.1525		2.9048
S4	2.1525	2.1525	2.9048

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	-1592.353389
Energy at 298.15K
HF Energy	-1591.992295
Nuclear repulsion energy	323.733222

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	659	659	0.00	43.45	0.22	0.37
2	A₁	218	218	0.00	34.24	0.44	0.61
3	A₁	117	117	10.23	0.00	0.35	0.52
4	A₂	215	215	0.00	0.00	0.75	0.86
5	B₂	647	647	49.18	0.00	0.75	0.86
6	B₂	297	297	0.00	15.77	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.340	0.964
S2	-1.340	0.964
S3	1.340	-0.964
S4	-1.340	-0.964

	S1	S2	S3	S4
S1		2.6799	1.9275	3.3012
S2	2.6799		3.3012	1.9275
S3	1.9275	3.3012		2.6803
S4	3.3012	1.9275	2.6803

	S1	S2	S3	S4
S1		2.6800	1.9276	3.3012
S2	2.6800		3.3012	1.9276
S3	1.9276	3.3012		2.6800
S4	3.3012	1.9276	2.6800

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.564		S1	S3	S4	47.564
S2	S1	S3	47.564		S2	S4	S3	47.564

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.005		S1	S3	S4	89.995
S2	S1	S3	90.005		S2	S4	S3	89.995

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/6-311G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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