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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	-1592.834163
Energy at 298.15K
HF Energy	-1592.834163
Nuclear repulsion energy	350.213979

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	492	0.00	51.11	0.07	0.12
2	A₁	204	194	0.00	2.84	0.75	0.86
3	B₁	452	429	0.00	34.98	0.75	0.86
4	B₂	310	294	0.45	11.21	0.75	0.86
5	E	436	414	0.09	7.43	0.75	0.86
5	E	436	414	0.09	7.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.429	0.321
S2	0.000	-1.429	0.321
S3	-1.429	0.000	-0.321
S4	1.429	0.000	-0.321

	S1	S2	S3	S4
S1		2.8589	2.1213	2.1213
S2	2.8589		2.1213	2.1213
S3	2.1213	2.1213		2.8589
S4	2.1213	2.1213	2.8589

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

using model chemistry: B1B95/6-31G*

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	-1592.862681
Energy at 298.15K
HF Energy	-1592.862681
Nuclear repulsion energy	331.301460

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	658	2.79	30.45	0.23	0.37
2	A₁	361	343	7.43	35.32	0.23	0.37
3	A₁	109	103	0.90	10.36	0.49	0.66
4	A₂	215	204	0.00	0.22	0.75	0.86
5	B₂	668	634	135.55	2.78	0.75	0.86
6	B₂	335	318	0.05	15.10	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.066	0.919
S2	-1.066	0.919
S3	1.597	-0.919
S4	-1.597	-0.919

	S1	S2	S3	S4
S1		2.1325	1.9132	3.2357
S2	2.1325		3.2357	1.9132
S3	1.9132	3.2357		3.1931
S4	3.2357	1.9132	3.1931

	hartrees
Energy at 0K	-1592.859272
Energy at 298.15K
HF Energy	-1592.859272
Nuclear repulsion energy	334.170858

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	746	708	0.00	38.07	0.28	0.44
2	A_g	290	276	0.00	34.38	0.29	0.44
3	A_u	248	236	0.00	0.00	0.00	0.00
4	B_1u	695	660	149.60	0.00	0.00	0.00
5	B_2u	100i	95i	19.43	0.00	0.00	0.00
6	B_3g	335	318	0.00	17.29	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.948	1.277
S2	0.948	-1.277
S3	-0.948	1.277
S4	-0.948	-1.277

	S1	S2	S3	S4
S1		2.5540	1.8959	3.1808
S2	2.5540		3.1808	1.8959
S3	1.8959	3.1808		2.5540
S4	3.1808	1.8959	2.5540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.634		S1	S3	S4	47.634
S2	S1	S3	47.634		S2	S4	S3	47.634

<r²>	169.425
(<r²>)^1/2	13.016

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.092		S1	S3	S4	73.908
S2	S1	S3	106.092		S2	S4	S3	73.908

Number	Element	Mulliken
1	S	0.101
2	S	0.101
3	S	-0.101
4	S	-0.101

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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