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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	-1195.893920
Energy at 298.15K	-1195.896249
HF Energy	-1195.893920
Nuclear repulsion energy	194.703408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2635	2552	0.62
2	A	859	831	0.08
3	A	487	472	0.16
4	A	320	309	20.36
5	A	202	195	0.01
6	B	2634	2550	3.23
7	B	846	819	8.91
8	B	466	451	30.81
9	B	335	325	14.48

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.826
S2	0.000	1.678	-0.384
S3	0.000	-1.678	-0.384
H4	-1.335	1.858	-0.463
H5	1.335	-1.858	-0.463

	S1	S2	S3	H4	H5
S1		2.0684	2.0684	2.6256	2.6256
S2	2.0684		3.3559	1.3495	3.7801
S3	2.0684	3.3559		3.7801	1.3495
H4	2.6256	1.3495	3.7801		4.5753
H5	2.6256	3.7801	1.3495	4.5753

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: TPSSh/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	-1195.893744
Energy at 298.15K	-1195.896052
HF Energy	-1195.893744
Nuclear repulsion energy	194.753125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2627	2544	5.71
2	A'	860	833	2.22
3	A'	488	472	0.20
4	A'	324	314	15.32
5	A'	202	196	0.04
6	A"	2629	2546	0.76
7	A"	848	821	6.79
8	A"	467	452	34.76
9	A"	311	301	6.85

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.830	0.000
S2	-0.053	-0.384	1.679
S3	-0.053	-0.384	-1.679
H4	1.283	-0.498	1.833
H5	1.283	-0.498	-1.833

	S1	S2	S3	H4	H5
S1		2.0718	2.0718	2.6285	2.6285
S2	2.0718		3.3576	1.3503	3.7592
S3	2.0718	3.3576		3.7592	1.3503
H4	2.6285	1.3503	3.7592		3.6658
H5	2.6285	3.7592	1.3503	3.6658

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.180		S1	S3	H5	98.180
S2	S1	S3	108.436

Number	Element	Mulliken
1	S	-0.042
2	S	-0.077
3	S	-0.077
4	H	0.098
5	H	0.098

	x	y	z	Total
	0.000	0.000	-0.560	0.560
CHELPG
AIM
ESP

	x	y	z
x	6.493	-0.685	0.000
y	-0.685	12.427	0.000
z	0.000	0.000	7.029