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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	-1591.004487
Energy at 298.15K
HF Energy	-1590.151097
Nuclear repulsion energy	353.295942

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	542	542	0.00	37.23	0.04	0.07
2	A₁	219	219	0.00	1.13	0.69	0.82
3	B₁	481	481	0.00	13.00	0.75	0.86
4	B₂	308	308	0.04	5.57	0.75	0.86
5	E	453	453	0.02	2.99	0.75	0.86
5	E	453	453	0.02	2.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.414	0.329
S2	0.000	-1.414	0.329
S3	-1.414	0.000	-0.329
S4	1.414	0.000	-0.329

	S1	S2	S3	S4
S1		2.8272	2.1047	2.1047
S2	2.8272		2.1047	2.1047
S3	2.1047	2.1047		2.8272
S4	2.1047	2.1047	2.8272

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

using model chemistry: MP2=FULL/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	-1591.072075
Energy at 298.15K
HF Energy	-1590.084112
Nuclear repulsion energy	329.388091

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	662	662	0.00	3336211.00	0.33	0.50
2	A₁	454	454	0.64	18308.04	0.33	0.50
3	A₁	236	236	0.00	0.00	0.33	0.50
4	A₂	228	228	0.00	13.61	0.75	0.86
5	B₂	15323	15323	0.00	252029.50	0.75	0.86
6	B₂	312	312	0.00	261005.10	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.293	0.963
S2	-1.293	0.963
S3	1.293	-0.963
S4	-1.293	-0.963

	S1	S2	S3	S4
S1		2.5863	1.9266	3.2252
S2	2.5863		3.2252	1.9266
S3	1.9266	3.2252		2.5868
S4	3.2252	1.9266	2.5868

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	663	663	0.00	1890387.00	0.33	0.50
2	A_g	235	235	0.00	0.00	0.33	0.50
3	A_u	228	228	0.00	0.00	0.75	0.86
4	B_1u	17835	17835	0.00	0.03	0.75	0.86
5	B_2u	453	453	0.62	0.50	0.75	0.86
6	B_3g	311	311	0.00	451116.00	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.963	1.294
S2	0.963	-1.294
S3	-0.963	1.294
S4	-0.963	-1.294

	S1	S2	S3	S4
S1		2.5872	1.9263	3.2255
S2	2.5872		3.2255	1.9263
S3	1.9263	3.2255		2.5872
S4	3.2255	1.9263	2.5872

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.806		S1	S3	S4	47.806
S2	S1	S3	47.806		S2	S4	S3	47.806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.007		S1	S3	S4	89.993
S2	S1	S3	90.007		S2	S4	S3	89.993

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/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)