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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	-1592.935520
Energy at 298.15K
HF Energy	-1592.935520
Nuclear repulsion energy	349.461478

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	517	496	0.00	51.86	0.07	0.14
2	A₁	204	196	0.00	3.47	0.69	0.82
3	B₁	443	424	0.00	36.85	0.75	0.86
4	B₂	304	292	0.09	9.61	0.75	0.86
5	E	430	412	0.10	7.95	0.75	0.86
5	E	430	412	0.10	7.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.430	0.331
S2	0.000	-1.430	0.331
S3	-1.430	0.000	-0.331
S4	1.430	0.000	-0.331

	S1	S2	S3	S4
S1		2.8596	2.1274	2.1274
S2	2.8596		2.1274	2.1274
S3	2.1274	2.1274		2.8596
S4	2.1274	2.1274	2.8596

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

using model chemistry: B1B95/6-311G*

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	-1592.959473
Energy at 298.15K
HF Energy	-1592.959473
Nuclear repulsion energy	331.655231

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	682	654	3.11	33.39	0.23	0.37
2	A₁	341	327	8.54	39.68	0.24	0.39
3	A₁	88	85	1.86	9.01	0.48	0.64
4	A₂	218	209	0.00	0.19	0.75	0.86
5	B₂	653	626	160.03	3.83	0.75	0.86
6	B₂	333	319	0.01	13.61	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.079	0.923
S2	-1.079	0.923
S3	1.570	-0.923
S4	-1.570	-0.923

	S1	S2	S3	S4
S1		2.1576	1.9106	3.2287
S2	2.1576		3.2287	1.9106
S3	1.9106	3.2287		3.1397
S4	3.2287	1.9106	3.1397

	hartrees
Energy at 0K	-1592.957010
Energy at 298.15K
HF Energy	-1592.957010
Nuclear repulsion energy	334.767887

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	735	704	0.00	40.95	0.27	0.42
2	A_g	295	282	0.00	37.22	0.29	0.45
3	A_u	249	239	0.00	0.00	0.00	0.00
4	B_1u	684	655	168.76	0.00	0.00	0.00
5	B_2u	95i	92i	25.67	0.00	0.00	0.00
6	B_3g	333	319	0.00	15.01	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.947	1.274
S2	0.947	-1.274
S3	-0.947	1.274
S4	-0.947	-1.274

	S1	S2	S3	S4
S1		2.5485	1.8932	3.1747
S2	2.5485		3.1747	1.8932
S3	1.8932	3.1747		2.5485
S4	3.1747	1.8932	2.5485

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.771		S1	S3	S4	47.771
S2	S1	S3	47.771		S2	S4	S3	47.771

<r²>	170.262
(<r²>)^1/2	13.048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.893		S1	S3	S4	75.107
S2	S1	S3	104.893		S2	S4	S3	75.107

Number	Element	Mulliken
1	S	0.120
2	S	0.120
3	S	-0.120
4	S	-0.120

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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