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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	-1195.332336
Energy at 298.15K	-1195.334606
HF Energy	-1195.332336
Nuclear repulsion energy	193.523334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2561	2545	0.71
2	A	829	824	0.06
3	A	473	470	0.02
4	A	320	318	16.73
5	A	195	194	0.00
6	B	2559	2542	1.25
7	B	815	809	9.50
8	B	443	440	36.81
9	B	335	333	11.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.830
S2	0.000	1.694	-0.381
S3	0.000	-1.694	-0.381
H4	-1.346	1.812	-0.552
H5	1.346	-1.812	-0.552

	S1	S2	S3	H4	H5
S1		2.0826	2.0826	2.6468	2.6468
S2	2.0826		3.3888	1.3619	3.7599
S3	2.0826	3.3888		3.7599	1.3619
H4	2.6468	1.3619	3.7599		4.5147
H5	2.6468	3.7599	1.3619	4.5147

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBEPBE/aug-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	-1195.332265
Energy at 298.15K	-1195.334548
HF Energy	-1195.332265
Nuclear repulsion energy	193.651916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2554	2537	3.21
2	A'	831	826	1.49
3	A'	474	471	0.08
4	A'	334	332	12.57
5	A'	195	194	0.02
6	A"	2556	2539	0.43
7	A"	818	812	7.77
8	A"	446	443	40.94
9	A"	327	325	4.87

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.828	0.000
S2	-0.054	-0.383	1.692
S3	-0.054	-0.383	-1.692
H4	1.294	-0.492	1.855
H5	1.294	-0.492	-1.855

	S1	S2	S3	H4	H5
S1		2.0811	2.0811	2.6459	2.6459
S2	2.0811		3.3843	1.3625	3.7961
S3	2.0811	3.3843		3.7961	1.3625
H4	2.6459	1.3625	3.7961		3.7096
H5	2.6459	3.7961	1.3625	3.7096

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.246		S1	S3	H5	98.246
S2	S1	S3	108.893

Number	Element	Mulliken
1	S	-0.033
2	S	-0.107
3	S	-0.107
4	H	0.123
5	H	0.123

	x	y	z	Total
	0.000	0.000	-0.512	0.512
CHELPG
AIM
ESP

	x	y	z
x	8.081	-0.760	0.000
y	-0.760	14.774	0.000
z	0.000	0.000	9.026