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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	-1592.259070
Energy at 298.15K
HF Energy	-1592.259070
Nuclear repulsion energy	352.014258

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	540	519	0.00	39.67	0.04	0.08
2	A₁	208	200	0.00	1.06	0.72	0.84
3	B₁	479	461	0.00	16.19	0.75	0.86
4	B₂	302	291	0.01	6.72	0.75	0.86
5	E	453	435	0.00	2.99	0.75	0.86
5	E	453	435	0.00	2.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.424	0.314
S2	0.000	-1.424	0.314
S3	-1.424	0.000	-0.314
S4	1.424	0.000	-0.314

	S1	S2	S3	S4
S1		2.8477	2.1095	2.1095
S2	2.8477		2.1095	2.1095
S3	2.1095	2.1095		2.8477
S4	2.1095	2.1095	2.8477

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

using model chemistry: PBE1PBE/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	-1592.280230
Energy at 298.15K
HF Energy	-1592.280230
Nuclear repulsion energy	334.111186

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	6.96	30.72	0.06	0.11
2	A₁	409	393	4.94	40.01	0.15	0.25
3	A₁	118	114	0.42	10.61	0.38	0.55
4	A₂	220	212	0.00	0.16	0.75	0.86
5	B₂	674	648	121.51	3.97	0.75	0.86
6	B₂	341	328	0.18	7.82	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.047	0.915
S2	-1.047	0.915
S3	1.584	-0.915
S4	-1.584	-0.915

	S1	S2	S3	S4
S1		2.0936	1.9068	3.2044
S2	2.0936		3.2044	1.9068
S3	1.9068	3.2044		3.1680
S4	3.2044	1.9068	3.1680

	hartrees
Energy at 0K	-1592.273850
Energy at 298.15K
HF Energy	-1592.273850
Nuclear repulsion energy	338.443856

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	756	727	0.00	37.24	0.09	0.16
2	A_g	311	299	0.00	32.28	0.17	0.30
3	A_u	258	248	0.00	0.00	0.00	0.00
4	B_1u	696	669	124.06	0.00	0.00	0.00
5	B_2u	161i	155i	16.60	0.00	0.00	0.00
6	B_3g	349	335	0.00	8.54	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.944	1.249
S2	0.944	-1.249
S3	-0.944	1.249
S4	-0.944	-1.249

	S1	S2	S3	S4
S1		2.4986	1.8882	3.1318
S2	2.4986		3.1318	1.8882
S3	1.8882	3.1318		2.4986
S4	3.1318	1.8882	2.4986

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.548		S1	S3	S4	47.548
S2	S1	S3	47.548		S2	S4	S3	47.548

<r²>	167.780
(<r²>)^1/2	12.953

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.364		S1	S3	S4	73.636
S2	S1	S3	106.364		S2	S4	S3	73.636

Number	Element	Mulliken
1	S	0.180
2	S	0.180
3	S	-0.180
4	S	-0.180

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

using model chemistry: PBE1PBE/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)