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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	-1574.654585
Energy at 298.15K
HF Energy	-1574.654585
Nuclear repulsion energy	344.780567

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	642	567	0.00	24.79	0.09	0.16
2	A₁	161	143	0.00	1.76	0.73	0.84
3	B₁	586	517	0.00	15.44	0.75	0.86
4	B₂	346	305	0.99	6.08	0.75	0.86
5	E	573	506	1.57	3.48	0.75	0.86
5	E	573	506	1.57	3.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.472	0.257
S2	0.000	-1.472	0.257
S3	-1.472	0.000	-0.257
S4	1.472	0.000	-0.257

	S1	S2	S3	S4
S1		2.9437	2.1440	2.1440
S2	2.9437		2.1440	2.1440
S3	2.1440	2.1440		2.9437
S4	2.1440	2.1440	2.9437

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

using model chemistry: HSEh1PBE/STO-3G

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	-1574.621109
Energy at 298.15K
HF Energy	-1574.621109
Nuclear repulsion energy	329.753216

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	774	684	0.02	15.28	0.20	0.33
2	A₁	395	349	6.13	13.98	0.23	0.38
3	A₁	133	118	5.33	3.12	0.53	0.69
4	A₂	207	183	0.00	0.02	0.75	0.86
5	B₂	776	686	30.76	0.55	0.75	0.86
6	B₂	340	301	0.46	8.73	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.129	0.963
S2	-1.129	0.963
S3	1.448	-0.963
S4	-1.448	-0.963

	S1	S2	S3	S4
S1		2.2579	1.9527	3.2172
S2	2.2579		3.2172	1.9527
S3	1.9527	3.2172		2.8953
S4	3.2172	1.9527	2.8953

	hartrees
Energy at 0K	-1574.619625
Energy at 298.15K
HF Energy	-1574.619625
Nuclear repulsion energy	331.639611

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	819	723	0.00	15.62	0.23	0.37
2	A_g	377	333	0.00	16.30	0.26	0.41
3	A_u	231	204	0.00	0.00	0.00	0.00
4	B_1u	802	708	36.66	0.00	0.00	0.00
5	B_2u	122i	108i	20.14	0.00	0.00	0.00
6	B_3g	347	306	0.00	9.03	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.970	1.266
S2	0.970	-1.266
S3	-0.970	1.266
S4	-0.970	-1.266

	S1	S2	S3	S4
S1		2.5326	1.9392	3.1898
S2	2.5326		3.1898	1.9392
S3	1.9392	3.1898		2.5326
S4	3.1898	1.9392	2.5326

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	46.646		S1	S3	S4	46.646
S2	S1	S3	46.646		S2	S4	S3	46.646

<r²>	170.662
(<r²>)^1/2	13.064

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	99.393		S1	S3	S4	80.607
S2	S1	S3	99.393		S2	S4	S3	80.607

Number	Element	Mulliken
1	S	0.055
2	S	0.055
3	S	-0.055
4	S	-0.055

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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