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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1592.311484
Energy at 298.15K
HF Energy	-1592.075753
Nuclear repulsion energy	348.539010

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	514	514	0.00	42.96	0.04	0.08
2	A₁	202	202	0.00	1.19	0.72	0.84
3	B₁	453	453	0.00	16.80	0.75	0.86
4	B₂	301	301	0.03	6.90	0.75	0.86
5	E	425	425	0.00	3.20	0.75	0.86
5	E	425	425	0.00	3.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.438	0.317
S2	0.000	-1.438	0.317
S3	-1.438	0.000	-0.317
S4	1.438	0.000	-0.317

	S1	S2	S3	S4
S1		2.8765	2.1305	2.1305
S2	2.8765		2.1305	2.1305
S3	2.1305	2.1305		2.8765
S4	2.1305	2.1305	2.8765

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

using model chemistry: B2PLYP/daug-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	-1592.348938
Energy at 298.15K
HF Energy	-1592.063198
Nuclear repulsion energy	329.479678

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	688	688	0.00	41.37	0.08	0.14
2	A₁	248	248	0.00	7.76	0.71	0.83
3	A₁	109	109	7.39	0.00	0.52	0.68
4	A₂	230	230	0.00	0.00	0.75	0.86
5	B₂	671	671	38.72	0.00	0.75	0.86
6	B₂	315	315	0.00	7.53	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.300	0.958
S2	-1.300	0.958
S3	1.301	-0.958
S4	-1.301	-0.958

	S1	S2	S3	S4
S1		2.6003	1.9158	3.2302
S2	2.6003		3.2302	1.9158
S3	1.9158	3.2302		2.6011
S4	3.2302	1.9158	2.6011

	S1	S2	S3	S4
S1		2.6022	1.9158	3.2314
S2	2.6022		3.2314	1.9158
S3	1.9158	3.2314		2.6022
S4	3.2314	1.9158	2.6022

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.539		S1	S3	S4	47.539
S2	S1	S3	47.539		S2	S4	S3	47.539

<r²>	170.861
(<r²>)^1/2	13.071

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

	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/daug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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