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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	-1592.814462
Energy at 298.15K
HF Energy	-1592.814462
Nuclear repulsion energy	345.934090

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	501	483	0.00	47.33	0.06	0.12
2	A₁	196	189	0.00	3.78	0.74	0.85
3	B₁	429	414	0.00	30.79	0.75	0.86
4	B₂	289	278	0.07	11.60	0.75	0.86
5	E	412	397	0.24	6.66	0.75	0.86
5	E	412	397	0.24	6.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.447	0.326
S2	0.000	-1.447	0.326
S3	-1.447	0.000	-0.326
S4	1.447	0.000	-0.326

	S1	S2	S3	S4
S1		2.8939	2.1477	2.1477
S2	2.8939		2.1477	2.1477
S3	2.1477	2.1477		2.8939
S4	2.1477	2.1477	2.8939

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

using model chemistry: TPSSh/TZVP

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	-1592.846571
Energy at 298.15K
HF Energy	-1592.846571
Nuclear repulsion energy	328.560254

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	681	657	2.23	32.37	0.25	0.39
2	A₁	299	288	7.36	34.56	0.24	0.39
3	A₁	87	84	4.03	4.37	0.57	0.72
4	A₂	218	210	0.00	0.07	0.75	0.86
5	B₂	651	628	126.51	2.04	0.75	0.86
6	B₂	323	312	0.00	15.50	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.120	0.941
S2	-1.120	0.941
S3	1.532	-0.941
S4	-1.532	-0.941

	S1	S2	S3	S4
S1		2.2395	1.9275	3.2525
S2	2.2395		3.2525	1.9275
S3	1.9275	3.2525		3.0648
S4	3.2525	1.9275	3.0648

	hartrees
Energy at 0K	-1592.845559
Energy at 298.15K
HF Energy	-1592.845559
Nuclear repulsion energy	330.022926

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	714	688	0.00	37.41	0.27	0.42
2	A_g	280	269	0.00	31.42	0.28	0.44
3	A_u	237	229	0.00	0.00	0.00	0.00
4	B_1u	667	643	133.15	0.00	0.00	0.00
5	B_2u	76i	73i	17.85	0.00	0.00	0.00
6	B_3g	323	311	0.00	16.05	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.958	1.295
S2	0.958	-1.295
S3	-0.958	1.295
S4	-0.958	-1.295

	S1	S2	S3	S4
S1		2.5909	1.9165	3.2226
S2	2.5909		3.2226	1.9165
S3	1.9165	3.2226		2.5909
S4	3.2226	1.9165	2.5909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.645		S1	S3	S4	47.645
S2	S1	S3	47.645		S2	S4	S3	47.645

<r²>	172.700
(<r²>)^1/2	13.142

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	102.362		S1	S3	S4	77.638
S2	S1	S3	102.362		S2	S4	S3	77.638

Number	Element	Mulliken
1	S	0.085
2	S	0.085
3	S	-0.085
4	S	-0.085

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

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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