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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	-1592.215170
Energy at 298.15K
HF Energy	-1592.015736
Nuclear repulsion energy	343.786204

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	500	500	0.00	47.16	0.04	0.08
2	A₁	198	198	0.00	1.19	0.72	0.84
3	B₁	431	431	0.00	19.10	0.75	0.86
4	B₂	301	301	0.04	7.60	0.75	0.86
5	E	409	409	0.04	3.66	0.75	0.86
5	E	409	409	0.04	3.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.457	0.325
S2	0.000	-1.457	0.325
S3	-1.457	0.000	-0.325
S4	1.457	0.000	-0.325

	S1	S2	S3	S4
S1		2.9142	2.1605	2.1605
S2	2.9142		2.1605	2.1605
S3	2.1605	2.1605		2.9142
S4	2.1605	2.1605	2.9142

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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	-1592.257521
Energy at 298.15K
HF Energy	-1592.005125
Nuclear repulsion energy	324.343272

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	669	669	0.00	43.10	0.08	0.15
2	A₁	236	236	0.00	18.61	0.59	0.74
3	A₁	128	128	6.34	0.00	0.73	0.85
4	A₂	216	216	0.00	0.00	0.75	0.86
5	B₂	655	655	34.16	0.00	0.75	0.86
6	B₂	301	301	0.00	8.17	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.324	0.971
S2	-1.324	0.971
S3	1.324	-0.971
S4	-1.324	-0.971

	S1	S2	S3	S4
S1		2.6480	1.9417	3.2840
S2	2.6480		3.2840	1.9417
S3	1.9417	3.2840		2.6489
S4	3.2840	1.9417	2.6489

	S1	S2	S3	S4
S1		2.6477	1.9416	3.2833
S2	2.6477		3.2833	1.9416
S3	1.9416	3.2833		2.6477
S4	3.2833	1.9416	2.6477

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.590		S1	S3	S4	47.590
S2	S1	S3	47.590		S2	S4	S3	47.590

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.013		S1	S3	S4	89.987
S2	S1	S3	90.013		S2	S4	S3	89.987

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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