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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1592.345477
Energy at 298.15K
HF Energy	-1592.072691
Nuclear repulsion energy	348.922360

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	517	494	0.00	40.74	0.04	0.08
2	A₁	201	192	0.00	2.52	0.75	0.86
3	B₁	456	436	0.00	18.00	0.75	0.86
4	B₂	301	288	0.00	8.70	0.75	0.86
5	E	428	409	0.02	4.54	0.75	0.86
5	E	428	409	0.02	4.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.437	0.316
S2	0.000	-1.437	0.316
S3	-1.437	0.000	-0.316
S4	1.437	0.000	-0.316

	S1	S2	S3	S4
S1		2.8735	2.1281	2.1281
S2	2.8735		2.1281	2.1281
S3	2.1281	2.1281		2.8735
S4	2.1281	2.1281	2.8735

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

using model chemistry: B2PLYP=FULLultrafine/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	-1592.382936
Energy at 298.15K
HF Energy	-1592.060919
Nuclear repulsion energy	329.898774

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	693	662	0.00	35.17	0.16	0.28
2	A₁	249	238	0.00	3.27	0.73	0.84
3	A₁	108	103	8.42	0.00	0.68	0.81
4	A₂	232	222	0.00	0.00	0.75	0.86
5	B₂	675	645	41.14	0.00	0.75	0.86
6	B₂	318	304	0.00	12.42	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.298	0.957
S2	-1.298	0.957
S3	1.298	-0.957
S4	-1.298	-0.957

	S1	S2	S3	S4
S1		2.5963	1.9142	3.2256
S2	2.5963		3.2256	1.9142
S3	1.9142	3.2256		2.5960
S4	3.2256	1.9142	2.5960

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	693	662	0.00	35.18	0.16	0.28
2	A_g	249	238	0.00	3.30	0.73	0.84
3	A_u	232	222	0.00	0.00	0.00	0.00
4	B_1u	675	645	41.11	0.00	0.00	0.00
5	B_2u	108	103	8.41	0.00	0.00	0.00
6	B_3g	318	304	0.00	12.42	0.75	0.86

	S1	S2	S3	S4
S1		2.5964	1.9142	3.2257
S2	2.5964		3.2257	1.9142
S3	1.9142	3.2257		2.5964
S4	3.2257	1.9142	2.5964

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.535		S1	S3	S4	47.535
S2	S1	S3	47.535		S2	S4	S3	47.535

<r²>	170.310
(<r²>)^1/2	13.050

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.996		S1	S3	S4	90.004
S2	S1	S3	89.996		S2	S4	S3	90.004

<r²>	198.298
(<r²>)^1/2	14.082

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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