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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	-1195.286517
Energy at 298.15K	-1195.288753
HF Energy	-1195.286517
Nuclear repulsion energy	191.742798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2553	2537	0.68
2	A	816	811	0.00
3	A	469	466	0.02
4	A	312	311	17.85
5	A	191	190	0.00
6	B	2550	2535	1.53
7	B	803	798	7.36
8	B	436	433	40.34
9	B	332	330	12.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.844
S2	0.000	1.706	-0.387
S3	0.000	-1.706	-0.387
H4	-1.359	1.815	-0.554
H5	1.359	-1.815	-0.554

	S1	S2	S3	H4	H5
S1		2.1043	2.1043	2.6637	2.6637
S2	2.1043		3.4124	1.3730	3.7778
S3	2.1043	3.4124		3.7778	1.3730
H4	2.6637	1.3730	3.7778		4.5341
H5	2.6637	3.7778	1.3730	4.5341

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBEPBE/aug-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	-1195.286371
Energy at 298.15K	-1195.288612
HF Energy	-1195.286371
Nuclear repulsion energy	191.798216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2547	2531	3.88
2	A'	817	812	1.27
3	A'	469	466	0.06
4	A'	330	328	13.48
5	A'	191	190	0.02
6	A"	2548	2533	0.27
7	A"	803	798	5.85
8	A"	437	435	44.72
9	A"	317	315	5.36

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.842	0.000
S2	-0.054	-0.390	1.705
S3	-0.054	-0.390	-1.705
H4	1.306	-0.493	1.859
H5	1.306	-0.493	-1.859

	S1	S2	S3	H4	H5
S1		2.1037	2.1037	2.6630	2.6630
S2	2.1037		3.4091	1.3734	3.8158
S3	2.1037	3.4091		3.8158	1.3734
H4	2.6630	1.3734	3.8158		3.7175
H5	2.6630	3.8158	1.3734	3.7175

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.779		S1	S3	H5	97.779
S2	S1	S3	108.353

Number	Element	Mulliken
1	S	-0.118
2	S	-0.127
3	S	-0.127
4	H	0.186
5	H	0.186

	x	y	z	Total
	0.000	0.000	-0.542	0.542
CHELPG
AIM
ESP

	x	y	z
x	7.951	-0.763	0.000
y	-0.763	14.768	0.000
z	0.000	0.000	8.874