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

	hartrees
Energy at 0K	-1574.468781
Energy at 298.15K
HF Energy	-1574.430721
Nuclear repulsion energy	342.828865

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	625	625	0.00	25.15	0.09	0.17
2	A₁	154	154	0.00	1.70	0.73	0.84
3	B₁	582	582	0.00	15.16	0.75	0.86
4	B₂	344	344	0.91	6.07	0.75	0.86
5	E	565	565	1.90	3.34	0.75	0.86
5	E	565	565	1.90	3.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.482	0.250
S2	0.000	-1.482	0.250
S3	-1.482	0.000	-0.250
S4	1.482	0.000	-0.250

	S1	S2	S3	S4
S1		2.9647	2.1551	2.1551
S2	2.9647		2.1551	2.1551
S3	2.1551	2.1551		2.9647
S4	2.1551	2.1551	2.9647

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-1574.454884
Energy at 298.15K
HF Energy	-1574.337747
Nuclear repulsion energy	322.344810

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	736	736	0.00	22.43	0.12	0.22
2	A₁	278	278	0.00	179.91	0.37	0.54
3	A₁	232	232	6.98	0.00	0.37	0.54
4	A₂	195	195	0.00	0.00	0.75	0.86
5	B₂	746	746	0.93	0.00	0.75	0.86
6	B₂	307	307	0.00	10.31	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.319	0.986
S2	-1.319	0.986
S3	1.320	-0.986
S4	-1.320	-0.986

	S1	S2	S3	S4
S1		2.6383	1.9717	3.2940
S2	2.6383		3.2940	1.9717
S3	1.9717	3.2940		2.6392
S4	3.2940	1.9717	2.6392

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	735	735	0.00	22.33	0.12	0.22
2	A_g	278	278	0.00	175.94	0.37	0.54
3	A_u	196	196	0.00	0.00	0.00	0.00
4	B_1u	745	745	0.95	0.00	0.33	0.50
5	B_2u	233	233	7.00	0.00	0.56	0.71
6	B_3g	307	307	0.00	10.30	0.75	0.86

	S1	S2	S3	S4
S1		2.6381	1.9720	3.2937
S2	2.6381		3.2937	1.9720
S3	1.9720	3.2937		2.6381
S4	3.2937	1.9720	2.6381

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	46.541		S1	S3	S4	46.541
S2	S1	S3	46.541		S2	S4	S3	46.541

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.012		S1	S3	S4	89.988
S2	S1	S3	90.012		S2	S4	S3	89.988

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=FULLultrafine/STO-3G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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