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

	hartrees
Energy at 0K	-1590.563059
Energy at 298.15K
HF Energy	-1590.070368
Nuclear repulsion energy	348.471295

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	504	479	0.00	48.61	0.07	0.13
2	A₁	207	196	0.00	3.63	0.68	0.81
3	B₁	449	427	0.00	31.65	0.75	0.86
4	B₂	310	295	0.06	8.05	0.75	0.86
5	E	422	401	0.00	8.19	0.75	0.86
5	E	422	401	0.00	8.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.436	0.325
S2	0.000	-1.436	0.325
S3	-1.436	0.000	-0.325
S4	1.436	0.000	-0.325

	S1	S2	S3	S4
S1		2.8720	2.1322	2.1322
S2	2.8720		2.1322	2.1322
S3	2.1322	2.1322		2.8720
S4	2.1322	2.1322	2.8720

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

using model chemistry: MP2/6-311G**

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	-1590.942214
Energy at 298.15K
HF Energy	-1589.791620
Nuclear repulsion energy	212.635107

	hartrees
Energy at 0K	-1590.634054
Energy at 298.15K
HF Energy	-1589.991606
Nuclear repulsion energy	316.239642

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	611	581	0.00	39.47	0.71	0.83
2	A_g	135	128	0.00	11840.44	0.32	0.49
3	A_u	194	184	0.00	0.00	0.00	0.00
4	B_1u	695	661	156.04	0.00	0.48	0.65
5	B_2u	344	327	0.11	0.00	0.67	0.81
6	B_3g	269	255	0.00	19.67	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.972	1.394
S2	0.972	-1.394
S3	-0.972	1.394
S4	-0.972	-1.394

	S1	S2	S3	S4
S1		2.7874	1.9447	3.3987
S2	2.7874		3.3987	1.9447
S3	1.9447	3.3987		2.7874
S4	3.3987	1.9447	2.7874

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.664		S1	S3	S4	47.664
S2	S1	S3	47.664		S2	S4	S3	47.664

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: MP2/6-311G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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