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

	hartrees
Energy at 0K	-1592.667890
Energy at 298.15K
HF Energy	-1592.667890
Nuclear repulsion energy	347.848159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	530	530	49.13	0.05	0.09
2	A₁	197	197	1.22	0.73	0.84
3	B₁	471	471	19.80	0.75	0.86
4	B₂	311	311	7.11	0.75	0.86
5	E	448	448	3.92	0.75	0.86
5	E	448	448	3.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.440	0.321
S2	0.000	-1.440	0.321
S3	-1.440	0.000	-0.321
S4	1.440	0.000	-0.321

	S1	S2	S3	S4
S1		2.8800	2.1353	2.1353
S2	2.8800		2.1353	2.1353
S3	2.1353	2.1353		2.8800
S4	2.1353	2.1353	2.8800

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

using model chemistry: M06-2X/daug-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	-1592.678460
Energy at 298.15K
HF Energy	-1592.678460
Nuclear repulsion energy	331.903737

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	692	692	6.15	34.87	0.06	0.12
2	A₁	424	424	5.72	57.28	0.17	0.29
3	A₁	128	128	0.36	15.16	0.38	0.55
4	A₂	213	213	0.00	0.32	0.75	0.86
5	B₂	659	659	163.26	4.82	0.75	0.86
6	B₂	335	335	0.34	8.46	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.045	0.921
S2	-1.045	0.921
S3	1.601	-0.921
S4	-1.601	-0.921

	S1	S2	S3	S4
S1		2.0893	1.9251	3.2245
S2	2.0893		3.2245	1.9251
S3	1.9251	3.2245		3.2028
S4	3.2245	1.9251	3.2028

	hartrees
Energy at 0K	-1592.670649
Energy at 298.15K
HF Energy	-1592.670649
Nuclear repulsion energy	336.474209

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	759	759	0.00	37.56	0.10	0.19
2	A_g	321	321	0.00	50.95	0.19	0.33
3	A_u	252	252	0.00	0.00	0.00	0.00
4	B_1u	690	690	172.97	0.00	0.00	0.00
5	B_2u	175i	175i	18.74	0.00	0.00	0.00
6	B_3g	344	344	0.00	10.22	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.950	1.255
S2	0.950	-1.255
S3	-0.950	1.255
S4	-0.950	-1.255

	S1	S2	S3	S4
S1		2.5110	1.9008	3.1493
S2	2.5110		3.1493	1.9008
S3	1.9008	3.1493		2.5110
S4	3.1493	1.9008	2.5110

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.594		S1	S3	S4	47.594
S2	S1	S3	47.594		S2	S4	S3	47.594

<r²>	171.272
(<r²>)^1/2	13.087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.810		S1	S3	S4	73.190
S2	S1	S3	106.810		S2	S4	S3	73.190

Number	Element	Mulliken
1	S	0.151
2	S	0.151
3	S	-0.151
4	S	-0.151

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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