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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	-1195.776973
Energy at 298.15K	-1195.779133
HF Energy	-1195.776973
Nuclear repulsion energy	188.798000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2517	2521	1.28
2	A	811	812	0.22
3	A	438	439	0.12
4	A	315	315	20.66
5	A	184	184	0.00
6	B	2515	2519	15.15
7	B	799	800	6.94
8	B	398	399	39.64
9	B	335	336	16.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.853
S2	0.000	1.739	-0.390
S3	0.000	-1.739	-0.390
H4	-1.359	1.839	-0.580
H5	1.359	-1.839	-0.580

	S1	S2	S3	H4	H5
S1		2.1377	2.1377	2.6986	2.6986
S2	2.1377		3.4790	1.3762	3.8329
S3	2.1377	3.4790		3.8329	1.3762
H4	2.6986	1.3762	3.8329		4.5741
H5	2.6986	3.8329	1.3762	4.5741

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: BLYP/cc-pVDZ

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	-1195.776702
Energy at 298.15K	-1195.778854
HF Energy	-1195.776702
Nuclear repulsion energy	188.833204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2507	2511	20.57
2	A'	813	815	0.54
3	A'	439	439	0.25
4	A'	329	329	15.46
5	A'	184	184	0.05
6	A"	2508	2512	1.57
7	A"	799	800	6.50
8	A"	399	400	48.29
9	A"	312	313	4.90

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.850	0.000
S2	-0.055	-0.393	1.738
S3	-0.055	-0.393	-1.738
H4	1.309	-0.511	1.888
H5	1.309	-0.511	-1.888

	S1	S2	S3	H4	H5
S1		2.1371	2.1371	2.6974	2.6974
S2	2.1371		3.4763	1.3769	3.8755
S3	2.1371	3.4763		3.8755	1.3769
H4	2.6974	1.3769	3.8755		3.7753
H5	2.6974	3.8755	1.3769	3.7753

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.002		S1	S3	H5	98.002
S2	S1	S3	108.924

Number	Element	Mulliken
1	S	-0.056
2	S	-0.063
3	S	-0.063
4	H	0.091
5	H	0.091

	x	y	z	Total
	0.000	0.000	-0.557	0.557
CHELPG
AIM
ESP

	x	y	z
x	5.767	-0.900	0.000
y	-0.900	12.122	0.000
z	0.000	0.000	5.831