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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	-1590.969633
Energy at 298.15K
HF Energy	-1590.148008
Nuclear repulsion energy	352.600898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	543	516	35.28	0.04	0.07
2	A₁	213	202	2.56	0.74	0.85
3	B₁	484	459	14.67	0.75	0.86
4	B₂	304	288	7.76	0.75	0.86
5	E	456	433	4.50	0.75	0.86
5	E	456	433	4.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.418	0.325
S2	0.000	-1.418	0.325
S3	-1.418	0.000	-0.325
S4	1.418	0.000	-0.325

	S1	S2	S3	S4
S1		2.8357	2.1080	2.1080
S2	2.8357		2.1080	2.1080
S3	2.1080	2.1080		2.8357
S4	2.1080	2.1080	2.8357

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

using model chemistry: MP2=FULL/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	-1591.036425
Energy at 298.15K
HF Energy	-1590.080972
Nuclear repulsion energy	329.182114

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	664	630	0.00	6599230.00	0.33	0.50
2	A₁	449	426	0.27	2968.14	0.33	0.50
3	A₁	234	222	0.00	0.00	0.33	0.50
4	A₂	232	221	0.00	1.92	0.75	0.86
5	B₂	14738	13992	0.00	34724.44	0.75	0.86
6	B₂	315	299	0.00	18488.42	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.294	0.964
S2	-1.294	0.964
S3	1.294	-0.964
S4	-1.294	-0.964

	S1	S2	S3	S4
S1		2.5886	1.9275	3.2274
S2	2.5886		3.2274	1.9275
S3	1.9275	3.2274		2.5885
S4	3.2274	1.9275	2.5885

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	664	630	0.00	7704715.00	0.33	0.50
2	A_g	234	222	0.00	0.00	0.33	0.50
3	A_u	233	221	0.00	0.00	0.75	0.86
4	B_1u	14010	13301	0.00	0.00	0.45	0.62
5	B_2u	449	426	0.27	1.01	0.73	0.85
6	B_3g	315	299	0.00	15345.57	0.75	0.86

	S1	S2	S3	S4
S1		2.5883	1.9276	3.2272
S2	2.5883		3.2272	1.9276
S3	1.9276	3.2272		2.5883
S4	3.2272	1.9276	2.5883

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.733		S1	S3	S4	47.733
S2	S1	S3	47.733		S2	S4	S3	47.733

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.997		S1	S3	S4	90.003
S2	S1	S3	89.997		S2	S4	S3	90.003

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: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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