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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	-1592.305267
Energy at 298.15K
HF Energy	-1592.305267
Nuclear repulsion energy	353.512271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	540	540	36.57	0.05	0.09
2	A₁	210	210	2.38	0.74	0.85
3	B₁	479	479	16.11	0.75	0.86
4	B₂	302	302	8.03	0.75	0.86
5	E	450	450	4.09	0.75	0.86
5	E	450	450	4.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.418	0.314
S2	0.000	-1.418	0.314
S3	-1.418	0.000	-0.314
S4	1.418	0.000	-0.314

	S1	S2	S3	S4
S1		2.8352	2.1007	2.1007
S2	2.8352		2.1007	2.1007
S3	2.1007	2.1007		2.8352
S4	2.1007	2.1007	2.8352

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	-1592.330801
Energy at 298.15K
HF Energy	-1592.330801
Nuclear repulsion energy	335.095465

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	708	708	7.55	24.30	0.16	0.27
2	A₁	412	412	4.90	40.04	0.19	0.32
3	A₁	117	117	0.30	10.18	0.45	0.62
4	A₂	223	223	0.00	0.11	0.75	0.86
5	B₂	678	678	122.03	3.88	0.75	0.86
6	B₂	346	346	0.19	11.12	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.039	0.907
S2	-1.039	0.907
S3	1.595	-0.907
S4	-1.595	-0.907

	S1	S2	S3	S4
S1		2.0783	1.8979	3.1989
S2	2.0783		3.1989	1.8979
S3	1.8979	3.1989		3.1907
S4	3.1989	1.8979	3.1907

	hartrees
Energy at 0K	-1592.323595
Energy at 298.15K
HF Energy	-1592.323595
Nuclear repulsion energy	339.410667

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	760	760	0.00	32.17	0.20	0.34
2	A_g	305	305	0.00	35.83	0.24	0.39
3	A_u	261	261	0.00	0.00	0.00	0.00
4	B_1u	699	699	124.77	0.00	0.00	0.00
5	B_2u	167i	167i	17.73	0.00	0.00	0.00
6	B_3g	352	352	0.00	12.82	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.940	1.248
S2	0.940	-1.248
S3	-0.940	1.248
S4	-0.940	-1.248

	S1	S2	S3	S4
S1		2.4958	1.8797	3.1245
S2	2.4958		3.1245	1.8797
S3	1.8797	3.1245		2.4958
S4	3.1245	1.8797	2.4958

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.561		S1	S3	S4	47.561
S2	S1	S3	47.561		S2	S4	S3	47.561

<r²>	166.390
(<r²>)^1/2	12.899

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.041		S1	S3	S4	72.959
S2	S1	S3	107.041		S2	S4	S3	72.959

Number	Element	Mulliken
1	S	0.138
2	S	0.138
3	S	-0.138
4	S	-0.138

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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