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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	-1592.883962
Energy at 298.15K
HF Energy	-1592.883962
Nuclear repulsion energy	351.523390

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	537	514	0.00	40.31	0.04	0.08
2	A₁	206	197	0.00	1.07	0.72	0.84
3	B₁	477	457	0.00	16.38	0.75	0.86
4	B₂	303	290	0.01	6.78	0.75	0.86
5	E	450	431	0.00	3.01	0.75	0.86
5	E	450	431	0.00	3.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.427	0.313
S2	0.000	-1.427	0.313
S3	-1.427	0.000	-0.313
S4	1.427	0.000	-0.313

	S1	S2	S3	S4
S1		2.8531	2.1121	2.1121
S2	2.8531		2.1121	2.1121
S3	2.1121	2.1121		2.8531
S4	2.1121	2.1121	2.8531

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

using model chemistry: mPW1PW91/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	-1592.905286
Energy at 298.15K
HF Energy	-1592.905286
Nuclear repulsion energy	333.697581

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	700	670	6.87	30.91	0.06	0.11
2	A₁	405	388	4.96	39.98	0.15	0.25
3	A₁	118	113	0.39	10.80	0.38	0.55
4	A₂	219	210	0.00	0.16	0.75	0.86
5	B₂	671	643	122.63	4.03	0.75	0.86
6	B₂	341	326	0.18	7.81	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.048	0.914
S2	-1.048	0.914
S3	1.590	-0.914
S4	-1.590	-0.914

	S1	S2	S3	S4
S1		2.0959	1.9074	3.2098
S2	2.0959		3.2098	1.9074
S3	1.9074	3.2098		3.1798
S4	3.2098	1.9074	3.1798

	hartrees
Energy at 0K	-1592.898858
Energy at 298.15K
HF Energy	-1592.898858
Nuclear repulsion energy	337.977820

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	753	721	0.00	37.22	0.09	0.16
2	A_g	308	296	0.00	32.57	0.18	0.30
3	A_u	257	246	0.00	0.00	0.00	0.00
4	B_1u	693	664	125.52	0.00	0.00	0.00
5	B_2u	160i	154i	16.55	0.00	0.00	0.00
6	B_3g	348	333	0.00	8.55	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.944	1.253
S2	0.944	-1.253
S3	-0.944	1.253
S4	-0.944	-1.253

	S1	S2	S3	S4
S1		2.5050	1.8887	3.1372
S2	2.5050		3.1372	1.8887
S3	1.8887	3.1372		2.5050
S4	3.1372	1.8887	2.5050

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.514		S1	S3	S4	47.514
S2	S1	S3	47.514		S2	S4	S3	47.514

<r²>	168.128
(<r²>)^1/2	12.966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.507		S1	S3	S4	73.493
S2	S1	S3	106.507		S2	S4	S3	73.493

Number	Element	Mulliken
1	S	0.184
2	S	0.184
3	S	-0.184
4	S	-0.184

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

using model chemistry: mPW1PW91/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)