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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	-1592.868821
Energy at 298.15K
HF Energy	-1592.868821
Nuclear repulsion energy	346.687527

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	487	0.00	44.12	0.04	0.09
2	A₁	196	189	0.00	1.13	0.73	0.84
3	B₁	441	427	0.00	19.05	0.75	0.86
4	B₂	298	289	0.03	7.56	0.75	0.86
5	E	415	401	0.02	3.29	0.75	0.86
5	E	415	401	0.02	3.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.448	0.312
S2	0.000	-1.448	0.312
S3	-1.448	0.000	-0.312
S4	1.448	0.000	-0.312

	S1	S2	S3	S4
S1		2.8961	2.1407	2.1407
S2	2.8961		2.1407	2.1407
S3	2.1407	2.1407		2.8961
S4	2.1407	2.1407	2.8961

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-1592.897128
Energy at 298.15K
HF Energy	-1592.897128
Nuclear repulsion energy	328.633225

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	667	645	5.84	32.01	0.06	0.12
2	A₁	361	349	4.97	37.76	0.15	0.25
3	A₁	107	104	0.34	11.51	0.39	0.56
4	A₂	208	201	0.00	0.15	0.75	0.86
5	B₂	642	621	120.10	4.13	0.75	0.86
6	B₂	328	317	0.17	8.35	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.069	0.920
S2	-1.069	0.920
S3	1.632	-0.920
S4	-1.632	-0.920

	S1	S2	S3	S4
S1		2.1384	1.9235	3.2678
S2	2.1384		3.2678	1.9235
S3	1.9235	3.2678		3.2634
S4	3.2678	1.9235	3.2634

	hartrees
Energy at 0K	-1592.891787
Energy at 298.15K
HF Energy	-1592.891787
Nuclear repulsion energy	332.454309

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	718	694	0.00	37.58	0.10	0.17
2	A_g	282	273	0.00	33.51	0.18	0.31
3	A_u	242	234	0.00	0.00	0.00	0.00
4	B_1u	663	641	123.52	0.00	0.00	0.00
5	B_2u	139i	134i	14.13	0.00	0.00	0.00
6	B_3g	331	320	0.00	9.10	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.953	1.284
S2	0.953	-1.284
S3	-0.953	1.284
S4	-0.953	-1.284

	S1	S2	S3	S4
S1		2.5678	1.9053	3.1974
S2	2.5678		3.1974	1.9053
S3	1.9053	3.1974		2.5678
S4	3.1974	1.9053	2.5678

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.433		S1	S3	S4	47.433
S2	S1	S3	47.433		S2	S4	S3	47.433

<r²>	172.353
(<r²>)^1/2	13.128

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.005		S1	S3	S4	72.995
S2	S1	S3	107.005		S2	S4	S3	72.995

Number	Element	Mulliken
1	S	0.168
2	S	0.168
3	S	-0.168
4	S	-0.168

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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