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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	-1592.356214
Energy at 298.15K
HF Energy	-1592.075412
Nuclear repulsion energy	349.057970

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	516	495	0.00	42.66	0.04	0.08
2	A₁	203	195	0.00	1.13	0.72	0.83
3	B₁	454	436	0.00	17.17	0.75	0.86
4	B₂	302	289	0.03	6.91	0.75	0.86
5	E	427	410	0.00	3.25	0.75	0.86
5	E	427	410	0.00	3.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.436	0.317
S2	0.000	-1.436	0.317
S3	-1.436	0.000	-0.317
S4	1.436	0.000	-0.317

	S1	S2	S3	S4
S1		2.8718	2.1274	2.1274
S2	2.8718		2.1274	2.1274
S3	2.1274	2.1274		2.8718
S4	2.1274	2.1274	2.8718

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	-1592.393695
Energy at 298.15K
HF Energy	-1592.063222
Nuclear repulsion energy	329.944997

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	692	663	0.00	41.65	0.08	0.14
2	A₁	249	239	0.00	6.52	0.72	0.84
3	A₁	109	105	7.49	0.00	0.49	0.66
4	A₂	231	222	0.00	0.00	0.75	0.86
5	B₂	674	646	39.58	0.00	0.75	0.86
6	B₂	317	304	0.00	7.62	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.298	0.957
S2	-1.298	0.957
S3	1.298	-0.957
S4	-1.298	-0.957

	S1	S2	S3	S4
S1		2.5954	1.9138	3.2252
S2	2.5954		3.2252	1.9138
S3	1.9138	3.2252		2.5966
S4	3.2252	1.9138	2.5966

	S1	S2	S3	S4
S1		2.5960	1.9139	3.2253
S2	2.5960		3.2253	1.9139
S3	1.9139	3.2253		2.5960
S4	3.2253	1.9139	2.5960

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.549		S1	S3	S4	47.549
S2	S1	S3	47.549		S2	S4	S3	47.549

<r²>	170.441
(<r²>)^1/2	13.055

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.018		S1	S3	S4	89.982
S2	S1	S3	90.018		S2	S4	S3	89.982

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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