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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	-1589.827313
Energy at 298.15K
HF Energy	-1589.827313
Nuclear repulsion energy	319.905488

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	474	427	0.00	100.18	0.08	0.15
2	A₁	131	118	0.00	8.67	0.73	0.84
3	B₁	445	401	0.00	48.95	0.75	0.86
4	B₂	300	270	0.50	16.49	0.75	0.86
5	E	417	375	1.64	12.25	0.75	0.86
5	E	417	375	1.64	12.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.581	0.298
S2	0.000	-1.581	0.298
S3	-1.581	0.000	-0.298
S4	1.581	0.000	-0.298

	S1	S2	S3	S4
S1		3.1617	2.3136	2.3136
S2	3.1617		2.3136	2.3136
S3	2.3136	2.3136		3.1617
S4	2.3136	2.3136	3.1617

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

using model chemistry: HF/SDD

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	-1589.773349
Energy at 298.15K
HF Energy	-1589.773349
Nuclear repulsion energy	310.402010

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	512	461	1.66	114.95	0.70	0.82
2	A₁	442	398	4.62	1690.03	0.30	0.46
3	A₁	126	113	0.70	77.01	0.41	0.58
4	A₂	159	143	0.00	2.73	0.75	0.86
5	B₂	409	368	528.45	10.83	0.75	0.86
6	B₂	285	256	1.63	13.58	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.080	0.998
S2	-1.080	0.998
S3	1.717	-0.998
S4	-1.717	-0.998

	S1	S2	S3	S4
S1		2.1594	2.0945	3.4355
S2	2.1594		3.4355	2.0945
S3	2.0945	3.4355		3.4343
S4	3.4355	2.0945	3.4343

	hartrees
Energy at 0K	-1589.752505
Energy at 298.15K
HF Energy	-1589.752505
Nuclear repulsion energy	317.639251

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	644	579	0.00	44.85	0.63	0.77
2	A_g	338	305	0.00	3923.05	0.33	0.49
3	A_u	226	204	0.00	0.00	0.00	0.00
4	B_1u	607	546	52.56	0.00	0.00	0.00
5	B_2u	307i	276i	24.52	0.00	0.00	0.00
6	B_3g	299	269	0.00	39.41	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.009	1.326
S2	1.009	-1.326
S3	-1.009	1.326
S4	-1.009	-1.326

	S1	S2	S3	S4
S1		2.6527	2.0186	3.3334
S2	2.6527		3.3334	2.0186
S3	2.0186	3.3334		2.6527
S4	3.3334	2.0186	2.6527

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	46.900		S1	S3	S4	46.900
S2	S1	S3	46.900		S2	S4	S3	46.900

<r²>	199.587
(<r²>)^1/2	14.128

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.719		S1	S3	S4	72.281
S2	S1	S3	107.719		S2	S4	S3	72.281

Number	Element	Mulliken
1	S	0.061
2	S	0.061
3	S	-0.061
4	S	-0.061

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

using model chemistry: HF/SDD

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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