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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	-1592.175548
Energy at 298.15K
HF Energy	-1592.001212
Nuclear repulsion energy	343.775843

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	499	478	0.00	41.69	0.06	0.10
2	A₁	190	182	0.00	3.68	0.75	0.86
3	B₁	435	417	0.00	23.84	0.75	0.86
4	B₂	303	291	0.04	11.35	0.75	0.86
5	E	411	394	0.12	5.81	0.75	0.86
5	E	411	394	0.12	5.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.460	0.317
S2	0.000	-1.460	0.317
S3	-1.460	0.000	-0.317
S4	1.460	0.000	-0.317

	S1	S2	S3	S4
S1		2.9192	2.1592	2.1592
S2	2.9192		2.1592	2.1592
S3	2.1592	2.1592		2.9192
S4	2.1592	2.1592	2.9192

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

using model chemistry: B2PLYP/cc-pVDZ

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	-1592.219074
Energy at 298.15K
HF Energy	-1591.992442
Nuclear repulsion energy	323.736307

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	678	649	0.00	33.71	0.20	0.33
2	A₁	229	219	0.00	15.00	0.50	0.67
3	A₁	123	117	6.50	0.00	0.31	0.47
4	A₂	218	209	0.00	0.00	0.75	0.86
5	B₂	665	637	37.11	0.00	0.75	0.86
6	B₂	304	291	0.00	16.54	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.332	0.969
S2	-1.332	0.969
S3	1.333	-0.969
S4	-1.333	-0.969

	S1	S2	S3	S4
S1		2.6649	1.9375	3.2948
S2	2.6649		3.2948	1.9375
S3	1.9375	3.2948		2.6650
S4	3.2948	1.9375	2.6650

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	678	649	0.00	33.70	0.20	0.33
2	A_g	229	220	0.00	14.90	0.50	0.67
3	A_u	218	209	0.00	0.00	0.00	0.00
4	B_1u	664	636	37.09	0.00	0.00	0.00
5	B_2u	123	118	6.51	0.00	0.33	0.50
6	B_3g	304	291	0.00	16.54	0.75	0.86

	S1	S2	S3	S4
S1		2.6648	1.9378	3.2949
S2	2.6648		3.2949	1.9378
S3	1.9378	3.2949		2.6648
S4	3.2949	1.9378	2.6648

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.470		S1	S3	S4	47.470
S2	S1	S3	47.470		S2	S4	S3	47.470

<r²>	174.642
(<r²>)^1/2	13.215

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.002		S1	S3	S4	89.998
S2	S1	S3	90.002		S2	S4	S3	89.998

<r²>	205.520
(<r²>)^1/2	14.336

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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