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

	hartrees
Energy at 0K	-1592.650366
Energy at 298.15K
HF Energy	-1592.650366
Nuclear repulsion energy	352.180858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	530	530	37.07	0.05	0.09
2	A₁	206	206	2.41	0.74	0.85
3	B₁	469	469	16.37	0.75	0.86
4	B₂	298	298	8.32	0.75	0.86
5	E	439	439	4.05	0.75	0.86
5	E	439	439	4.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.424	0.313
S2	0.000	-1.424	0.313
S3	-1.424	0.000	-0.313
S4	1.424	0.000	-0.313

	S1	S2	S3	S4
S1		2.8474	2.1083	2.1083
S2	2.8474		2.1083	2.1083
S3	2.1083	2.1083		2.8474
S4	2.1083	2.1083	2.8474

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

using model chemistry: B3PW91/Def2TZVPP

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	-1592.678087
Energy at 298.15K
HF Energy	-1592.678087
Nuclear repulsion energy	333.985439

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	699	699	6.98	24.80	0.16	0.27
2	A₁	396	396	5.07	38.53	0.19	0.32
3	A₁	112	112	0.36	9.95	0.45	0.62
4	A₂	219	219	0.00	0.10	0.75	0.86
5	B₂	671	671	118.15	3.77	0.75	0.86
6	B₂	342	342	0.17	11.29	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.047	0.910
S2	-1.047	0.910
S3	1.598	-0.910
S4	-1.598	-0.910

	S1	S2	S3	S4
S1		2.0934	1.9017	3.2102
S2	2.0934		3.2102	1.9017
S3	1.9017	3.2102		3.1951
S4	3.2102	1.9017	3.1951

	hartrees
Energy at 0K	-1592.671951
Energy at 298.15K
HF Energy	-1592.671951
Nuclear repulsion energy	338.189938

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	749	749	0.00	32.30	0.20	0.34
2	A_g	301	301	0.00	35.12	0.24	0.39
3	A_u	257	257	0.00	0.00	0.00	0.00
4	B_1u	690	690	119.98	0.00	0.00	0.00
5	B_2u	154i	154i	16.90	0.00	0.00	0.00
6	B_3g	348	348	0.00	12.86	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.942	1.254
S2	0.942	-1.254
S3	-0.942	1.254
S4	-0.942	-1.254

	S1	S2	S3	S4
S1		2.5080	1.8843	3.1369
S2	2.5080		3.1369	1.8843
S3	1.8843	3.1369		2.5080
S4	3.1369	1.8843	2.5080

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.524		S1	S3	S4	47.524
S2	S1	S3	47.524		S2	S4	S3	47.524

<r²>	167.378
(<r²>)^1/2	12.937

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.838		S1	S3	S4	73.162
S2	S1	S3	106.838		S2	S4	S3	73.162

Number	Element	Mulliken
1	S	0.134
2	S	0.134
3	S	-0.134
4	S	-0.134

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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