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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	-1584.861888
Energy at 298.15K
HF Energy	-1584.861888
Nuclear repulsion energy	314.959114

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	443	428	0.00	46.08	0.06	0.12
2	A₁	147	141	0.00	9.76	0.75	0.86
3	B₁	351	339	0.00	29.50	0.75	0.86
4	B₂	257	248	0.14	17.28	0.75	0.86
5	E	348	336	0.07	8.94	0.75	0.86
5	E	348	336	0.07	8.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.588	0.361
S2	0.000	-1.588	0.361
S3	-1.588	0.000	-0.361
S4	1.588	0.000	-0.361

	S1	S2	S3	S4
S1		3.1768	2.3594	2.3594
S2	3.1768		2.3594	2.3594
S3	2.3594	2.3594		3.1768
S4	2.3594	2.3594	3.1768

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

using model chemistry: B3LYPultrafine/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	-1584.878301
Energy at 298.15K
HF Energy	-1584.878301
Nuclear repulsion energy	308.395721

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	562	543	0.00	32.79	0.28	0.44
2	A₁	287	277	0.00	30.70	0.26	0.42
3	A₁	102	98	7.92	0.00	0.49	0.66
4	A₂	194	187	0.00	0.00	0.75	0.86
5	B₂	530	511	72.33	0.00	0.75	0.86
6	B₂	269	259	0.00	21.59	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.365	1.040
S2	-1.365	1.040
S3	1.365	-1.040
S4	-1.365	-1.040

	S1	S2	S3	S4
S1		2.7308	2.0806	3.4325
S2	2.7308		3.4325	2.0806
S3	2.0806	3.4325		2.7295
S4	3.4325	2.0806	2.7295

	S1	S2	S3	S4
S1		2.7301	2.0803	3.4324
S2	2.7301		3.4324	2.0803
S3	2.0803	3.4324		2.7301
S4	3.4324	2.0803	2.7301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.683		S1	S3	S4	47.683
S2	S1	S3	47.683		S2	S4	S3	47.683

<r²>	203.103
(<r²>)^1/2	14.251

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.981		S1	S3	S4	90.019
S2	S1	S3	89.981		S2	S4	S3	90.019

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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