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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	-40.439824
Energy at 298.15K
HF Energy	-40.439824
Nuclear repulsion energy	45.548506

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	478	478	0.00	71.80	0.07	0.14
2	A₁	163	163	0.00	6.35	0.75	0.86
3	B₁	412	412	0.00	43.68	0.75	0.86
4	B₂	286	286	0.32	13.34	0.75	0.86
5	E	403	403	0.01	11.08	0.75	0.86
5	E	403	403	0.01	11.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.552	0.328
S2	0.000	-1.552	0.328
S3	-1.552	0.000	-0.328
S4	1.552	0.000	-0.328

	S1	S2	S3	S4
S1		3.1030	2.2904	2.2904
S2	3.1030		2.2904	2.2904
S3	2.2904	2.2904		3.1030
S4	2.2904	2.2904	3.1030

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

using model chemistry: wB97X-D/CEP-121G

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	-40.441630
Energy at 298.15K
HF Energy	-40.441630
Nuclear repulsion energy	43.826128

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	602	602	0.06	45.67	0.21	0.34
2	A₁	318	318	5.15	41.29	0.25	0.40
3	A₁	125	125	4.98	9.60	0.52	0.69
4	A₂	189	189	0.00	0.17	0.75	0.86
5	B₂	586	586	109.69	1.56	0.75	0.86
6	B₂	282	282	0.00	21.33	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.169	1.010
S2	-1.169	1.010
S3	1.581	-1.010
S4	-1.581	-1.010

	S1	S2	S3	S4
S1		2.3379	2.0612	3.4117
S2	2.3379		3.4117	2.0612
S3	2.0612	3.4117		3.1614
S4	3.4117	2.0612	3.1614

	hartrees
Energy at 0K	-40.440222
Energy at 298.15K
HF Energy	-40.440222
Nuclear repulsion energy	44.193099

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	656	656	0.00	48.39	0.25	0.40
2	A_g	291	291	0.00	44.04	0.29	0.45
3	A_u	211	211	0.00	0.00	0.00	0.00
4	B_1u	622	622	121.47	0.00	0.00	0.00
5	B_2u	69i	69i	19.04	0.00	0.00	0.00
6	B_3g	284	284	0.00	22.73	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.022	1.339
S2	1.022	-1.339
S3	-1.022	1.339
S4	-1.022	-1.339

	S1	S2	S3	S4
S1		2.6772	2.0432	3.3678
S2	2.6772		3.3678	2.0432
S3	2.0432	3.3678		2.6772
S4	3.3678	2.0432	2.6772

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.359		S1	S3	S4	47.359
S2	S1	S3	47.359		S2	S4	S3	47.359

<r²>	91.691
(<r²>)^1/2	9.576

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	101.523		S1	S3	S4	78.477
S2	S1	S3	101.523		S2	S4	S3	78.477

Number	Element	Mulliken
1	S	0.059
2	S	0.059
3	S	-0.059
4	S	-0.059

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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