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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	-1591.880711
Energy at 298.15K
HF Energy	-1591.789231
Nuclear repulsion energy	316.474836

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	420	420	0.00	45.38	0.07	0.12
2	A₁	150	150	0.00	8.14	0.75	0.86
3	B₁	342	342	0.00	29.57	0.75	0.86
4	B₂	257	257	0.14	15.23	0.75	0.86
5	E	330	330	0.04	8.60	0.75	0.86
5	E	330	330	0.04	8.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.585	0.346
S2	0.000	-1.585	0.346
S3	-1.585	0.000	-0.346
S4	1.585	0.000	-0.346

	S1	S2	S3	S4
S1		3.1697	2.3458	2.3458
S2	3.1697		2.3458	2.3458
S3	2.3458	2.3458		3.1697
S4	2.3458	2.3458	3.1697

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

using model chemistry: B2PLYP=FULL/6-31G

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	-1591.927790
Energy at 298.15K
HF Energy	-1591.765070
Nuclear repulsion energy	297.810309

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	518	518	0.00	125.08	0.15	0.26
2	A₁	176	176	1.91	18.41	0.34	0.50
3	A₁	175	175	0.00	32962.23	0.34	0.50
4	A₂	160	160	0.00	0.00	0.75	0.86
5	B₂	553	553	66.84	0.00	0.75	0.86
6	B₂	226	226	0.00	38.58	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.449	1.053
S2	-1.449	1.053
S3	1.449	-1.053
S4	-1.449	-1.053

	S1	S2	S3	S4
S1		2.8975	2.1059	3.5818
S2	2.8975		3.5818	2.1059
S3	2.1059	3.5818		2.8973
S4	3.5818	2.1059	2.8973

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	517	517	0.00	127.06	0.15	0.26
2	A_g	175	175	0.00	33798.11	0.34	0.50
3	A_u	160	160	0.00	0.00	0.00	0.00
4	B_1u	552	552	68.53	0.00	0.74	0.85
5	B_2u	176	176	1.90	0.00	0.34	0.50
6	B_3g	226	226	0.00	38.73	0.75	0.86

	S1	S2	S3	S4
S1		2.8979	2.1063	3.5825
S2	2.8979		3.5825	2.1063
S3	2.1063	3.5825		2.8979
S4	3.5825	2.1063	2.8979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.498		S1	S3	S4	47.498
S2	S1	S3	47.498		S2	S4	S3	47.498

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: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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