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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2 trans	¹A
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-1195.845558
Energy at 298.15K	-1195.847933
HF Energy	-1195.845558
Nuclear repulsion energy	194.015197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2633	2513	0.71
2	A	896	855	0.74
3	A	481	459	0.74
4	A	331	316	34.76
5	A	204	195	0.06
6	B	2632	2512	13.31
7	B	882	842	12.05
8	B	466	445	34.63
9	B	361	344	24.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.834
S2	0.000	1.688	-0.380
S3	0.000	-1.688	-0.380
H4	-1.332	1.796	-0.583
H5	1.332	-1.796	-0.583

	S1	S2	S3	H4	H5
S1		2.0792	2.0792	2.6474	2.6474
S2	2.0792		3.3756	1.3520	3.7358
S3	2.0792	3.3756		3.7358	1.3520
H4	2.6474	1.3520	3.7358		4.4733
H5	2.6474	3.7358	1.3520	4.4733

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C2 trans)

Conformer 2 (CS cis)

	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	-1195.844993
Energy at 298.15K	-1195.847344
HF Energy	-1195.844993
Nuclear repulsion energy	194.020368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2622	2503	18.27
2	A'	899	858	4.99
3	A'	482	460	0.71
4	A'	350	334	26.52
5	A'	204	195	0.26
6	A"	2623	2504	1.92
7	A"	887	846	8.12
8	A"	467	446	39.93
9	A"	318	304	11.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.831	0.000
S2	-0.053	-0.383	1.687
S3	-0.053	-0.383	-1.687
H4	1.283	-0.517	1.845
H5	1.283	-0.517	-1.845

	S1	S2	S3	H4	H5
S1		2.0789	2.0789	2.6471	2.6471
S2	2.0789		3.3741	1.3526	3.7786
S3	2.0789	3.3741		3.7786	1.3526
H4	2.6471	1.3526	3.7786		3.6894
H5	2.6471	3.7786	1.3526	3.6894

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.777		S1	S3	H5	98.777
S2	S1	S3	108.537

Number	Element	Mulliken
1	S	-0.043
2	S	-0.155
3	S	-0.155
4	H	0.177
5	H	0.177

	x	y	z	Total
	0.000	0.000	-0.769	0.769
CHELPG
AIM
ESP

	x	y	z
x	5.688	-0.525	0.000
y	-0.525	11.300	0.000
z	0.000	0.000	6.248