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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1584.176356
Energy at 298.15K
HF Energy	-1584.078069
Nuclear repulsion energy	312.865297

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	428	407	0.00	37.77	0.06	0.11
2	A₁	144	137	0.00	10.14	0.75	0.86
3	B₁	348	331	0.00	24.91	0.75	0.86
4	B₂	247	235	0.09	16.50	0.75	0.86
5	E	338	322	0.00	8.50	0.75	0.86
5	E	338	322	0.00	8.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.598	0.367
S2	0.000	-1.598	0.367
S3	-1.598	0.000	-0.367
S4	1.598	0.000	-0.367

	S1	S2	S3	S4
S1		3.1958	2.3758	2.3758
S2	3.1958		2.3758	2.3758
S3	2.3758	2.3758		3.1958
S4	2.3758	2.3758	3.1958

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

using model chemistry: B2PLYP=FULL/3-21G

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	-1584.217699
Energy at 298.15K
HF Energy	-1584.050070
Nuclear repulsion energy	298.758246

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	482	458	0.00	49.30	0.14	0.24
2	A₁	225	214	1.83	0.83	0.35	0.52
3	A₁	218	208	0.00	1868.47	0.35	0.52
4	A₂	168	159	0.00	0.00	0.75	0.86
5	B₂	497	473	0.70	0.00	0.75	0.86
6	B₂	236	224	0.00	27.21	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.418	1.068
S2	-1.418	1.068
S3	1.418	-1.068
S4	-1.418	-1.068

	S1	S2	S3	S4
S1		2.8355	2.1352	3.5498
S2	2.8355		3.5498	2.1352
S3	2.1352	3.5498		2.8361
S4	3.5498	2.1352	2.8361

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	481	458	0.00	49.21	0.14	0.24
2	A_g	219	208	0.00	1854.49	0.35	0.52
3	A_u	168	160	0.00	0.00	0.00	0.00
4	B_1u	496	473	0.68	0.00	0.36	0.53
5	B_2u	225	214	1.84	0.00	0.63	0.77
6	B_3g	236	224	0.00	27.19	0.75	0.86

	S1	S2	S3	S4
S1		2.8356	2.1353	3.5496
S2	2.8356		3.5496	2.1353
S3	2.1353	3.5496		2.8356
S4	3.5496	2.1353	2.8356

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.733		S1	S3	S4	47.733
S2	S1	S3	47.733		S2	S4	S3	47.733

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.008		S1	S3	S4	89.992
S2	S1	S3	90.008		S2	S4	S3	89.992

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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