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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	-1193.812549
Energy at 298.15K	-1193.815060
HF Energy	-1193.812549
Nuclear repulsion energy	196.492636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2832	2578	0.44
2	A	975	887	0.01
3	A	533	485	0.34
4	A	311	283	24.39
5	A	225	204	0.04
6	B	2832	2577	1.20
7	B	964	878	9.41
8	B	554	504	11.70
9	B	338	307	17.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.843
S2	0.000	1.653	-0.385
S3	0.000	-1.653	-0.385
H4	-1.312	1.752	-0.590
H5	1.312	-1.752	-0.590

	S1	S2	S3	H4	H5
S1		2.0593	2.0593	2.6162	2.6162
S2	2.0593		3.3060	1.3313	3.6544
S3	2.0593	3.3060		3.6544	1.3313
H4	2.6162	1.3313	3.6544		4.3767
H5	2.6162	3.6544	1.3313	4.3767

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HF/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	-1193.812282
Energy at 298.15K	-1193.814804
HF Energy	-1193.812282
Nuclear repulsion energy	196.518330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2827	2573	2.68
2	A'	977	890	5.53
3	A'	533	485	0.31
4	A'	340	309	18.99
5	A'	226	206	0.06
6	A"	2829	2575	0.75
7	A"	967	880	5.15
8	A"	554	504	12.65
9	A"	316	287	11.02

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.841	0.000
S2	-0.053	-0.388	1.652
S3	-0.053	-0.388	-1.652
H4	1.264	-0.526	1.798
H5	1.264	-0.526	-1.798

	S1	S2	S3	H4	H5
S1		2.0588	2.0588	2.6144	2.6144
S2	2.0588		3.3044	1.3317	3.6955
S3	2.0588	3.3044		3.6955	1.3317
H4	2.6144	1.3317	3.6955		3.5963
H5	2.6144	3.6955	1.3317	3.5963

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.720		S1	S3	H5	98.720
S2	S1	S3	106.781

Number	Element	Mulliken
1	S	-0.026
2	S	-0.103
3	S	-0.103
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-0.619	0.619
CHELPG
AIM
ESP

	x	y	z
x	6.232	-0.585	0.000
y	-0.585	11.230	0.000
z	0.000	0.000	6.881