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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	-1592.310431
Energy at 298.15K
HF Energy	-1592.075341
Nuclear repulsion energy	348.508367

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	493	0.00	43.02	0.04	0.08
2	A₁	202	194	0.00	1.14	0.72	0.84
3	B₁	452	435	0.00	17.28	0.75	0.86
4	B₂	301	289	0.03	6.98	0.75	0.86
5	E	425	409	0.00	3.27	0.75	0.86
5	E	425	409	0.00	3.27	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		2.8768	2.1306	2.1306
S2	2.8768		2.1306	2.1306
S3	2.1306	2.1306		2.8768
S4	2.1306	2.1306	2.8768

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

using model chemistry: B2PLYP/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	-1592.348120
Energy at 298.15K
HF Energy	-1592.062925
Nuclear repulsion energy	329.435543

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	662	0.00	41.78	0.08	0.14
2	A₁	247	237	0.00	7.76	0.70	0.82
3	A₁	110	106	7.40	0.00	0.46	0.63
4	A₂	230	221	0.00	0.00	0.75	0.86
5	B₂	671	645	38.68	0.00	0.75	0.86
6	B₂	315	303	0.00	7.66	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		2.6006	1.9156	3.2309
S2	2.6006		3.2309	1.9156
S3	1.9156	3.2309		2.6028
S4	3.2309	1.9156	2.6028

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	688	662	0.00	41.79	0.08	0.14
2	A_g	247	237	0.00	8.03	0.70	0.82
3	A_u	230	221	0.00	0.00	0.00	0.00
4	B_1u	671	645	38.51	0.00	0.00	0.00
5	B_2u	110	106	7.38	0.00	0.49	0.66
6	B_3g	315	303	0.00	7.67	0.75	0.86

	S1	S2	S3	S4
S1		2.6028	1.9158	3.2318
S2	2.6028		3.2318	1.9158
S3	1.9158	3.2318		2.6028
S4	3.2318	1.9158	2.6028

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.538		S1	S3	S4	47.538
S2	S1	S3	47.538		S2	S4	S3	47.538

<r²>	170.890
(<r²>)^1/2	13.072

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.033		S1	S3	S4	89.967
S2	S1	S3	90.033		S2	S4	S3	89.967

	x	y	z	Total
	0.000	0.000	0.003	0.003
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP/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)