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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	-1193.814660
Energy at 298.15K	-1193.817146
HF Energy	-1193.814660
Nuclear repulsion energy	196.479929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2833	2562	0.37
2	A	974	881	0.01
3	A	532	482	0.30
4	A	308	278	22.39
5	A	224	203	0.05
6	B	2832	2562	0.31
7	B	964	872	11.15
8	B	553	501	11.30
9	B	333	301	16.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.842
S2	0.000	1.654	-0.385
S3	0.000	-1.654	-0.385
H4	-1.312	1.757	-0.584
H5	1.312	-1.757	-0.584

	S1	S2	S3	H4	H5
S1		2.0591	2.0591	2.6159	2.6159
S2	2.0591		3.3074	1.3312	3.6599
S3	2.0591	3.3074		3.6599	1.3312
H4	2.6159	1.3312	3.6599		4.3860
H5	2.6159	3.6599	1.3312	4.3860

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HF/daug-cc-pVTZ

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	-1193.814497
Energy at 298.15K	-1193.816998
HF Energy	-1193.814497
Nuclear repulsion energy	196.515704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2829	2559	1.00
2	A'	976	883	6.26
3	A'	532	481	0.30
4	A'	335	303	17.44
5	A'	226	204	0.06
6	A"	2831	2561	0.36
7	A"	966	874	5.78
8	A"	554	501	12.03
9	A"	315	285	10.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.840	0.000
S2	-0.053	-0.387	1.653
S3	-0.053	-0.387	-1.653
H4	1.263	-0.524	1.801
H5	1.263	-0.524	-1.801

	S1	S2	S3	H4	H5
S1		2.0586	2.0586	2.6148	2.6148
S2	2.0586		3.3057	1.3314	3.6990
S3	2.0586	3.3057		3.6990	1.3314
H4	2.6148	1.3314	3.6990		3.6030
H5	2.6148	3.6990	1.3314	3.6030

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.714		S1	S3	H5	98.714
S2	S1	S3	106.853

Number	Element	Mulliken
1	S	-0.032
2	S	-0.315
3	S	-0.315
4	H	0.331
5	H	0.331

	x	y	z	Total
	0.000	0.000	-0.594	0.594
CHELPG
AIM
ESP

	x	y	z
x	7.438	-0.552	0.000
y	-0.552	12.636	0.000
z	0.000	0.000	8.451