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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	-1592.082986
Energy at 298.15K
HF Energy	-1592.082986
Nuclear repulsion energy	343.516698

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	497	497	0.00	42.07	0.04	0.08
2	A₁	198	198	0.00	0.97	0.69	0.82
3	B₁	404	404	0.00	19.72	0.75	0.86
4	B₂	280	280	0.05	9.00	0.75	0.86
5	E	388	388	0.29	2.97	0.75	0.86
5	E	388	388	0.29	2.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.456	0.331
S2	0.000	-1.456	0.331
S3	-1.456	0.000	-0.331
S4	1.456	0.000	-0.331

	S1	S2	S3	S4
S1		2.9128	2.1632	2.1632
S2	2.9128		2.1632	2.1632
S3	2.1632	2.1632		2.9128
S4	2.1632	2.1632	2.9128

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	-1592.125476
Energy at 298.15K
HF Energy	-1592.125476
Nuclear repulsion energy	326.814729

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	676	676	1.86	35.97	0.08	0.14
2	A₁	291	291	4.03	28.67	0.15	0.26
3	A₁	84	84	3.69	3.62	0.42	0.59
4	A₂	213	213	0.00	0.04	0.75	0.86
5	B₂	644	644	88.86	1.56	0.75	0.86
6	B₂	313	313	0.01	8.60	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.151	0.955
S2	-1.151	0.955
S3	1.494	-0.955
S4	-1.494	-0.955

	S1	S2	S3	S4
S1		2.3010	1.9415	3.2625
S2	2.3010		3.2625	1.9415
S3	1.9415	3.2625		2.9876
S4	3.2625	1.9415	2.9876

	hartrees
Energy at 0K	-1592.124839
Energy at 298.15K
HF Energy	-1592.124839
Nuclear repulsion energy	328.417904

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	693	693	0.00	38.23	0.09	0.16
2	A_g	272	272	0.00	27.04	0.16	0.28
3	A_u	228	228	0.00	0.00	0.00	0.00
4	B_1u	650	650	88.14	0.00	0.00	0.00
5	B_2u	73i	73i	10.07	0.00	0.00	0.00
6	B_3g	316	316	0.00	8.53	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.968	1.295
S2	0.968	-1.295
S3	-0.968	1.295
S4	-0.968	-1.295

	S1	S2	S3	S4
S1		2.5894	1.9356	3.2329
S2	2.5894		3.2329	1.9356
S3	1.9356	3.2329		2.5894
S4	3.2329	1.9356	2.5894

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.681		S1	S3	S4	47.681
S2	S1	S3	47.681		S2	S4	S3	47.681

<r²>	174.666
(<r²>)^1/2	13.216

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	100.184		S1	S3	S4	79.816
S2	S1	S3	100.184		S2	S4	S3	79.816

Number	Element	Mulliken
1	S	0.126
2	S	0.126
3	S	-0.126
4	S	-0.126

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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