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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	-1592.794314
Energy at 298.15K
HF Energy	-1592.794314
Nuclear repulsion energy	342.248462

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	492	478	0.00	43.21	0.06	0.11
2	A₁	184	179	0.00	3.69	0.75	0.86
3	B₁	424	412	0.00	25.37	0.75	0.86
4	B₂	298	289	0.03	11.99	0.75	0.86
5	E	402	390	0.24	5.57	0.75	0.86
5	E	402	390	0.24	5.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.468	0.314
S2	0.000	-1.468	0.314
S3	-1.468	0.000	-0.314
S4	1.468	0.000	-0.314

	S1	S2	S3	S4
S1		2.9350	2.1681	2.1681
S2	2.9350		2.1681	2.1681
S3	2.1681	2.1681		2.9350
S4	2.1681	2.1681	2.9350

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-1592.824396
Energy at 298.15K
HF Energy	-1592.824396
Nuclear repulsion energy	326.259058

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	671	651	2.31	28.27	0.22	0.36
2	A₁	314	305	7.28	31.57	0.22	0.36
3	A₁	103	100	2.30	7.06	0.52	0.68
4	A₂	211	204	0.00	0.06	0.75	0.86
5	B₂	644	625	114.35	1.90	0.75	0.86
6	B₂	324	314	0.06	15.35	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.113	0.942
S2	-1.113	0.942
S3	1.571	-0.942
S4	-1.571	-0.942

	S1	S2	S3	S4
S1		2.2265	1.9393	3.2800
S2	2.2265		3.2800	1.9393
S3	1.9393	3.2800		3.1429
S4	3.2800	1.9393	3.1429

	hartrees
Energy at 0K	-1592.822312
Energy at 298.15K
HF Energy	-1592.822312
Nuclear repulsion energy	328.263344

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	709	688	0.00	32.21	0.26	0.42
2	A_g	278	269	0.00	31.72	0.27	0.42
3	A_u	235	228	0.00	0.00	0.00	0.00
4	B_1u	660	640	122.31	0.00	0.00	0.00
5	B_2u	101i	98i	14.31	0.00	0.00	0.00
6	B_3g	325	316	0.00	16.71	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.963	1.303
S2	0.963	-1.303
S3	-0.963	1.303
S4	-0.963	-1.303

	S1	S2	S3	S4
S1		2.6053	1.9264	3.2401
S2	2.6053		3.2401	1.9264
S3	1.9264	3.2401		2.6053
S4	3.2401	1.9264	2.6053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.400		S1	S3	S4	47.400
S2	S1	S3	47.400		S2	S4	S3	47.400

<r²>	175.785
(<r²>)^1/2	13.258

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.666		S1	S3	S4	76.334
S2	S1	S3	103.666		S2	S4	S3	76.334

Number	Element	Mulliken
1	S	0.086
2	S	0.086
3	S	-0.086
4	S	-0.086

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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