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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	-1590.797799
Energy at 298.15K
HF Energy	-1590.128165
Nuclear repulsion energy	353.339045

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	535	505	0.00	35.63	0.04	0.08
2	A₁	218	206	0.00	1.00	0.67	0.80
3	B₁	477	450	0.00	13.40	0.75	0.86
4	B₂	308	290	0.02	5.41	0.75	0.86
5	E	446	421	0.04	2.95	0.75	0.86
5	E	446	421	0.04	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.415	0.325
S2	0.000	-1.415	0.325
S3	-1.415	0.000	-0.325
S4	1.415	0.000	-0.325

	S1	S2	S3	S4
S1		2.8296	2.1037	2.1037
S2	2.8296		2.1037	2.1037
S3	2.1037	2.1037		2.8296
S4	2.1037	2.1037	2.8296

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

using model chemistry: MP2/6-311+G(3df,2p)

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	-1590.869108
Energy at 298.15K
HF Energy	-1590.062051
Nuclear repulsion energy	328.209399

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	663	626	0.00	3568601.00	0.34	0.50
2	A₁	423	399	0.25	1900.59	0.33	0.50
3	A₁	217	205	0.00	0.91	0.33	0.50
4	A₂	226	214	0.00	754.85	0.75	0.86
5	B₂	2765	2609	1640564.00	8.64	0.75	0.86
6	B₂	309	292	0.00	0.00	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.307	0.960
S2	-1.307	0.960
S3	1.308	-0.960
S4	-1.308	-0.960

	S1	S2	S3	S4
S1		2.6150	1.9203	3.2444
S2	2.6150		3.2444	1.9203
S3	1.9203	3.2444		2.6152
S4	3.2444	1.9203	2.6152

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	663	626	0.00	5025448.00	0.33	0.50
2	A_g	218	206	0.00	0.00	0.33	0.50
3	A_u	227	214	0.00	947.56	0.75	0.86
4	B_1u	2895	2731	1989103.00	0.00	0.75	0.86
5	B_2u	423	399	0.25	0.00	0.75	0.86
6	B_3g	309	292	0.00	0.00	0.75	0.86

	S1	S2	S3	S4
S1		2.6139	1.9203	3.2435
S2	2.6139		3.2435	1.9203
S3	1.9203	3.2435		2.6139
S4	3.2435	1.9203	2.6139

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.737		S1	S3	S4	47.737
S2	S1	S3	47.737		S2	S4	S3	47.737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.003		S1	S3	S4	89.997
S2	S1	S3	90.003		S2	S4	S3	89.997

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: MP2/6-311+G(3df,2p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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