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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	-1592.182500
Energy at 298.15K
HF Energy	-1592.182500
Nuclear repulsion energy	347.704530

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	525	505	0.00	41.28	0.05	0.10
2	A₁	197	189	0.00	3.53	0.75	0.86
3	B₁	460	442	0.00	23.83	0.75	0.86
4	B₂	304	293	0.08	11.30	0.75	0.86
5	E	437	420	0.10	5.65	0.75	0.86
5	E	437	420	0.10	5.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.442	0.316
S2	0.000	-1.442	0.316
S3	-1.442	0.000	-0.316
S4	1.442	0.000	-0.316

	S1	S2	S3	S4
S1		2.8842	2.1353	2.1353
S2	2.8842		2.1353	2.1353
S3	2.1353	2.1353		2.8842
S4	2.1353	2.1353	2.8842

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

using model chemistry: PBE1PBE/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	-1592.207339
Energy at 298.15K
HF Energy	-1592.207339
Nuclear repulsion energy	331.394619

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	703	676	3.21	27.58	0.22	0.36
2	A₁	360	346	8.09	34.08	0.22	0.36
3	A₁	118	114	1.82	8.03	0.50	0.67
4	A₂	222	213	0.00	0.08	0.75	0.86
5	B₂	675	649	122.97	2.09	0.75	0.86
6	B₂	339	326	0.10	15.06	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.081	0.932
S2	-1.081	0.932
S3	1.549	-0.932
S4	-1.549	-0.932

	S1	S2	S3	S4
S1		2.1629	1.9215	3.2240
S2	2.1629		3.2240	1.9215
S3	1.9215	3.2240		3.0987
S4	3.2240	1.9215	3.0987

	hartrees
Energy at 0K	-1592.204042
Energy at 298.15K
HF Energy	-1592.204042
Nuclear repulsion energy	333.772747

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	746	718	0.00	32.34	0.27	0.42
2	A_g	300	289	0.00	33.64	0.27	0.43
3	A_u	250	241	0.00	0.00	0.00	0.00
4	B_1u	692	666	132.28	0.00	0.00	0.00
5	B_2u	125i	121i	17.00	0.00	0.00	0.00
6	B_3g	343	330	0.00	16.64	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.954	1.272
S2	0.954	-1.272
S3	-0.954	1.272
S4	-0.954	-1.272

	S1	S2	S3	S4
S1		2.5440	1.9072	3.1796
S2	2.5440		3.1796	1.9072
S3	1.9072	3.1796		2.5440
S4	3.1796	1.9072	2.5440

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.518		S1	S3	S4	47.518
S2	S1	S3	47.518		S2	S4	S3	47.518

<r²>	171.236
(<r²>)^1/2	13.086

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.094		S1	S3	S4	75.906
S2	S1	S3	104.094		S2	S4	S3	75.906

Number	Element	Mulliken
1	S	0.096
2	S	0.096
3	S	-0.096
4	S	-0.096

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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