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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	-1592.879422
Energy at 298.15K
HF Energy	-1592.879422
Nuclear repulsion energy	349.506410

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	518	518	0.00	40.23	0.04	0.08
2	A₁	204	204	0.00	1.14	0.73	0.85
3	B₁	452	452	0.00	16.71	0.75	0.86
4	B₂	289	289	0.02	7.35	0.75	0.86
5	E	427	427	0.01	3.09	0.75	0.86
5	E	427	427	0.01	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.433	0.321
S2	0.000	-1.433	0.321
S3	-1.433	0.000	-0.321
S4	1.433	0.000	-0.321

	S1	S2	S3	S4
S1		2.8652	2.1255	2.1255
S2	2.8652		2.1255	2.1255
S3	2.1255	2.1255		2.8652
S4	2.1255	2.1255	2.8652

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

using model chemistry: TPSSh/daug-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	-1592.908257
Energy at 298.15K
HF Energy	-1592.908257
Nuclear repulsion energy	331.601566

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	687	687	4.90	31.51	0.07	0.12
2	A₁	348	348	5.20	33.85	0.14	0.25
3	A₁	111	111	0.95	8.00	0.39	0.56
4	A₂	216	216	0.00	0.09	0.75	0.86
5	B₂	659	659	106.23	3.14	0.75	0.86
6	B₂	330	330	0.05	8.05	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.075	0.925
S2	-1.075	0.925
S3	1.568	-0.925
S4	-1.568	-0.925

	S1	S2	S3	S4
S1		2.1509	1.9151	3.2271
S2	2.1509		3.2271	1.9151
S3	1.9151	3.2271		3.1367
S4	3.2271	1.9151	3.1367

	hartrees
Energy at 0K	-1592.904720
Energy at 298.15K
HF Energy	-1592.904720
Nuclear repulsion energy	333.997624

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	729	729	0.00	35.51	0.09	0.17
2	A_g	288	288	0.00	30.48	0.17	0.29
3	A_u	244	244	0.00	0.00	0.00	0.00
4	B_1u	676	676	110.75	0.00	0.00	0.00
5	B_2u	124i	124i	13.26	0.00	0.00	0.00
6	B_3g	332	332	0.00	8.46	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.950	1.275
S2	0.950	-1.275
S3	-0.950	1.275
S4	-0.950	-1.275

	S1	S2	S3	S4
S1		2.5504	1.9003	3.1805
S2	2.5504		3.1805	1.9003
S3	1.9003	3.1805		2.5504
S4	3.1805	1.9003	2.5504

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.622		S1	S3	S4	47.622
S2	S1	S3	47.622		S2	S4	S3	47.622

<r²>	169.605
(<r²>)^1/2	13.023

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.915		S1	S3	S4	75.085
S2	S1	S3	104.915		S2	S4	S3	75.085

Number	Element	Mulliken
1	S	0.311
2	S	0.311
3	S	-0.311
4	S	-0.311

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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