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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	-1592.876415
Energy at 298.15K
HF Energy	-1592.876415
Nuclear repulsion energy	349.518203

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	519	503	0.00	39.92	0.04	0.08
2	A₁	203	197	0.00	2.50	0.75	0.86
3	B₁	453	439	0.00	17.52	0.75	0.86
4	B₂	289	280	0.00	9.20	0.75	0.86
5	E	428	414	0.05	4.37	0.75	0.86
5	E	428	414	0.05	4.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.433	0.321
S2	0.000	-1.433	0.321
S3	-1.433	0.000	-0.321
S4	1.433	0.000	-0.321

	S1	S2	S3	S4
S1		2.8652	2.1254	2.1254
S2	2.8652		2.1254	2.1254
S3	2.1254	2.1254		2.8652
S4	2.1254	2.1254	2.8652

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

using model chemistry: TPSSh/cc-pVTZ

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	-1592.905744
Energy at 298.15K
HF Energy	-1592.905744
Nuclear repulsion energy	331.638881

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	689	667	4.41	27.62	0.16	0.27
2	A₁	347	336	6.14	34.68	0.19	0.32
3	A₁	111	108	1.17	7.76	0.47	0.64
4	A₂	217	210	0.00	0.09	0.75	0.86
5	B₂	661	640	107.72	2.85	0.75	0.86
6	B₂	331	320	0.07	11.90	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.077	0.926
S2	-1.077	0.926
S3	1.565	-0.926
S4	-1.565	-0.926

	S1	S2	S3	S4
S1		2.1534	1.9151	3.2262
S2	2.1534		3.2262	1.9151
S3	1.9151	3.2262		3.1303
S4	3.2262	1.9151	3.1303

	hartrees
Energy at 0K	-1592.902320
Energy at 298.15K
HF Energy	-1592.902320
Nuclear repulsion energy	333.939285

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	731	707	0.00	33.17	0.20	0.33
2	A_g	288	279	0.00	33.63	0.24	0.38
3	A_u	245	237	0.00	0.00	0.00	0.00
4	B_1u	678	656	113.91	0.00	0.00	0.00
5	B_2u	123i	119i	14.98	0.00	0.00	0.00
6	B_3g	332	322	0.00	12.98	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.950	1.276
S2	0.950	-1.276
S3	-0.950	1.276
S4	-0.950	-1.276

	S1	S2	S3	S4
S1		2.5512	1.9004	3.1812
S2	2.5512		3.1812	1.9004
S3	1.9004	3.1812		2.5512
S4	3.1812	1.9004	2.5512

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.621		S1	S3	S4	47.621
S2	S1	S3	47.621		S2	S4	S3	47.621

<r²>	169.427
(<r²>)^1/2	13.016

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.775		S1	S3	S4	75.225
S2	S1	S3	104.775		S2	S4	S3	75.225

Number	Element	Mulliken
1	S	0.119
2	S	0.119
3	S	-0.119
4	S	-0.119

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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