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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	-1195.320180
Energy at 298.15K	-1195.322490
HF Energy	-1195.320180
Nuclear repulsion energy	194.674623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2560	2529	0.76
2	A	838	827	0.14
3	A	478	472	0.07
4	A	333	329	18.57
5	A	199	196	0.01
6	B	2558	2527	3.94
7	B	823	813	10.17
8	B	450	444	35.01
9	B	347	343	13.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.819
S2	0.000	1.682	-0.381
S3	0.000	-1.682	-0.381
H4	-1.342	1.869	-0.457
H5	1.342	-1.869	-0.457

	S1	S2	S3	H4	H5
S1		2.0665	2.0665	2.6315	2.6315
S2	2.0665		3.3648	1.3571	3.7975
S3	2.0665	3.3648		3.7975	1.3571
H4	2.6315	1.3571	3.7975		4.6023
H5	2.6315	3.7975	1.3571	4.6023

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBEPBE/Def2TZVPP

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	-1195.320008
Energy at 298.15K	-1195.322308
HF Energy	-1195.320008
Nuclear repulsion energy	194.721999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2556	2525	6.08
2	A'	839	829	1.27
3	A'	479	473	0.17
4	A'	339	335	14.12
5	A'	199	196	0.03
6	A"	2557	2526	1.02
7	A"	823	813	8.49
8	A"	450	445	40.33
9	A"	330	326	5.55

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.813	0.000
S2	-0.053	-0.388	1.681
S3	-0.053	-0.388	-1.681
H4	1.270	-0.301	1.973
H5	1.270	-0.301	-1.973

	S1	S2	S3	H4	H5
S1		2.0661	2.0661	2.6232	2.6232
S2	2.0661		3.3626	1.3572	3.8869
S3	2.0661	3.3626		3.8869	1.3572
H4	2.6232	1.3572	3.8869		3.9452
H5	2.6232	3.8869	1.3572	3.9452

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.325		S1	S3	H5	98.325
S2	S1	S3	108.999

Number	Element	Mulliken
1	S	-0.043
2	S	-0.099
3	S	-0.099
4	H	0.120
5	H	0.120

	x	y	z	Total
	0.000	0.000	-0.561	0.561
CHELPG
AIM
ESP

	x	y	z
x	6.611	-0.726	0.000
y	-0.726	12.853	0.000
z	0.000	0.000	7.084