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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	-1592.623954
Energy at 298.15K
HF Energy	-1592.623954
Nuclear repulsion energy	348.516548

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	531	505	0.00	51.73	0.07	0.13
2	A₁	198	188	0.00	0.85	0.65	0.79
3	B₁	475	453	0.00	36.19	0.75	0.86
4	B₂	320	305	0.21	8.11	0.75	0.86
5	E	455	433	0.00	5.74	0.75	0.86
5	E	455	433	0.00	5.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.442	0.307
S2	0.000	-1.442	0.307
S3	-1.442	0.000	-0.307
S4	1.442	0.000	-0.307

	S1	S2	S3	S4
S1		2.8831	2.1288	2.1288
S2	2.8831		2.1288	2.1288
S3	2.1288	2.1288		2.8831
S4	2.1288	2.1288	2.8831

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

using model chemistry: wB97X-D/6-31+G**

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	-1592.637923
Energy at 298.15K
HF Energy	-1592.637923
Nuclear repulsion energy	331.688347

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	679	647	4.05	35.79	0.11	0.20
2	A₁	421	401	7.55	46.34	0.19	0.32
3	A₁	130	124	0.81	16.07	0.47	0.64
4	A₂	214	204	0.00	1.28	0.75	0.86
5	B₂	651	620	176.17	4.72	0.75	0.86
6	B₂	343	327	0.26	12.03	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.052	0.919
S2	-1.052	0.919
S3	1.604	-0.919
S4	-1.604	-0.919

	S1	S2	S3	S4
S1		2.1037	1.9192	3.2298
S2	2.1037		3.2298	1.9192
S3	1.9192	3.2298		3.2077
S4	3.2298	1.9192	3.2077

	hartrees
Energy at 0K	-1592.630218
Energy at 298.15K
HF Energy	-1592.630218
Nuclear repulsion energy	335.407524

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	750	715	0.00	44.01	0.18	0.30
2	A_g	301	287	0.00	43.89	0.26	0.41
3	A_u	254	242	0.00	0.00	0.00	0.00
4	B_1u	692	659	189.54	0.00	0.00	0.00
5	B_2u	169i	161i	28.88	0.00	0.00	0.00
6	B_3g	349	333	0.00	14.76	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.948	1.267
S2	0.948	-1.267
S3	-0.948	1.267
S4	-0.948	-1.267

	S1	S2	S3	S4
S1		2.5343	1.8960	3.1651
S2	2.5343		3.1651	1.8960
S3	1.8960	3.1651		2.5343
S4	3.1651	1.8960	2.5343

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.379		S1	S3	S4	47.379
S2	S1	S3	47.379		S2	S4	S3	47.379

<r²>	171.249
(<r²>)^1/2	13.086

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.716		S1	S3	S4	73.284
S2	S1	S3	106.716		S2	S4	S3	73.284

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: wB97X-D/6-31+G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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