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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	-1583.087161
Energy at 298.15K
HF Energy	-1582.600162
Nuclear repulsion energy	349.153881

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	490	466	0.00	40.50	0.06	0.12
2	A₁	206	196	0.00	3.41	0.75	0.86
3	B₁	433	412	0.00	25.43	0.75	0.86
4	B₂	330	314	0.46	10.70	0.75	0.86
5	E	401	381	0.00	6.93	0.75	0.86
5	E	401	381	0.00	6.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.436	0.315
S2	0.000	-1.436	0.315
S3	-1.436	0.000	-0.315
S4	1.436	0.000	-0.315

	S1	S2	S3	S4
S1		2.8723	2.1265	2.1265
S2	2.8723		2.1265	2.1265
S3	2.1265	2.1265		2.8723
S4	2.1265	2.1265	2.8723

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

using model chemistry: MP2/3-21G*

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	-1583.171168
Energy at 298.15K
HF Energy	-1582.540921
Nuclear repulsion energy	316.479615

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	657	625	0.00	25.37	0.41	0.58
2	A₁	294	280	0.05	0.01	0.33	0.49
3	A₁	154	146	0.00	4819.84	0.32	0.49
4	A₂	195	185	0.00	0.00	0.75	0.86
5	B₂	721	686	81.51	0.00	0.75	0.86
6	B₂	270	257	0.00	24.49	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.406	0.963
S2	-1.406	0.963
S3	1.406	-0.963
S4	-1.406	-0.963

	S1	S2	S3	S4
S1		2.8115	1.9266	3.4085
S2	2.8115		3.4085	1.9266
S3	1.9266	3.4085		2.8119
S4	3.4085	1.9266	2.8119

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	657	625	0.00	25.40	0.41	0.58
2	A_g	153	146	0.00	4749.40	0.32	0.49
3	A_u	195	185	0.00	0.00	0.00	0.00
4	B_1u	721	686	80.38	0.00	0.75	0.86
5	B_2u	294	279	0.05	0.00	0.30	0.46
6	B_3g	270	257	0.00	24.40	0.75	0.86

	S1	S2	S3	S4
S1		2.8122	1.9264	3.4087
S2	2.8122		3.4087	1.9264
S3	1.9264	3.4087		2.8122
S4	3.4087	1.9264	2.8122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.517		S1	S3	S4	47.517
S2	S1	S3	47.517		S2	S4	S3	47.517

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.006		S1	S3	S4	89.994
S2	S1	S3	90.006		S2	S4	S3	89.994

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: MP2/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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