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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	-1592.721986
Energy at 298.15K
HF Energy	-1592.721986
Nuclear repulsion energy	323.897032

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	461	440	0.00	55.77	0.07	0.12
2	A₁	164	156	0.00	7.67	0.75	0.86
3	B₁	372	355	0.00	35.44	0.75	0.86
4	B₂	273	261	0.38	15.13	0.75	0.86
5	E	370	353	0.10	10.15	0.75	0.86
5	E	370	353	0.10	10.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.544	0.353
S2	0.000	-1.544	0.353
S3	-1.544	0.000	-0.353
S4	1.544	0.000	-0.353

	S1	S2	S3	S4
S1		3.0876	2.2947	2.2947
S2	3.0876		2.2947	2.2947
S3	2.2947	2.2947		3.0876
S4	2.2947	2.2947	3.0876

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

using model chemistry: B1B95/6-31G

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	-1592.736640
Energy at 298.15K
HF Energy	-1592.736640
Nuclear repulsion energy	313.180424

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	616	587	0.01	38.59	0.27	0.42
2	A₁	283	270	1.78	33.23	0.27	0.42
3	A₁	56	53	8.25	1.97	0.57	0.73
4	A₂	195	186	0.00	0.02	0.75	0.86
5	B₂	588	561	95.25	0.42	0.75	0.86
6	B₂	271	258	0.03	21.03	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.249	1.014
S2	-1.249	1.014
S3	1.468	-1.014
S4	-1.468	-1.014

	S1	S2	S3	S4
S1		2.4970	2.0393	3.3897
S2	2.4970		3.3897	2.0393
S3	2.0393	3.3897		2.9361
S4	3.3897	2.0393	2.9361

	hartrees
Energy at 0K	-1592.736611
Energy at 298.15K
HF Energy	-1592.736611
Nuclear repulsion energy	313.984438

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	627	598	0.00	39.63	0.28	0.44
2	A_g	282	269	0.00	33.69	0.28	0.43
3	A_u	201	192	0.00	0.00	0.00	0.00
4	B_1u	593	565	98.97	0.00	0.00	0.00
5	B_2u	29	28	11.71	0.00	0.00	0.00
6	B_3g	270	258	0.00	21.35	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.017	1.347
S2	1.017	-1.347
S3	-1.017	1.347
S4	-1.017	-1.347

	S1	S2	S3	S4
S1		2.6939	2.0348	3.3760
S2	2.6939		3.3760	2.0348
S3	2.0348	3.3760		2.6939
S4	3.3760	2.0348	2.6939

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.719		S1	S3	S4	47.719
S2	S1	S3	47.719		S2	S4	S3	47.719

<r²>	193.584
(<r²>)^1/2	13.913

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	96.180		S1	S3	S4	83.820
S2	S1	S3	96.180		S2	S4	S3	83.820

Number	Element	Mulliken
1	S	0.022
2	S	0.022
3	S	-0.022
4	S	-0.022

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

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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