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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	-1195.462409
Energy at 298.15K
HF Energy	-1195.281102
Nuclear repulsion energy	194.671785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2672	2567	0.35
2	A	881	847	0.04
3	A	488	469	0.15
4	A	314	301	17.53
5	A	204	196	0.00
6	B	2671	2566	0.27
7	B	868	834	8.97
8	B	476	457	26.05
9	B	335	322	12.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.841
S2	0.000	1.675	-0.385
S3	0.000	-1.675	-0.385
H4	-1.330	1.781	-0.560
H5	1.330	-1.781	-0.560

	S1	S2	S3	H4	H5
S1		2.0759	2.0759	2.6270	2.6270
S2	2.0759		3.3501	1.3454	3.7070
S3	2.0759	3.3501		3.7070	1.3454
H4	2.6270	1.3454	3.7070		4.4451
H5	2.6270	3.7070	1.3454	4.4451

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B2PLYP/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	-1195.462327
Energy at 298.15K
HF Energy	-1195.280986
Nuclear repulsion energy	194.744445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	204	196	0.03
2	A'	336	323	13.24
3	A'	488	469	0.22
4	A'	883	848	2.80
5	A'	2666	2562	1.43
6	A"	325	312	7.01
7	A"	477	458	27.92
8	A"	871	837	6.59
9	A"	2669	2565	0.14

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.839	0.000
S2	-0.053	-0.388	1.673
S3	-0.053	-0.388	-1.673
H4	1.279	-0.507	1.819
H5	1.279	-0.507	-1.819

	S1	S2	S3	H4	H5
S1		2.0752	2.0752	2.6258	2.6258
S2	2.0752		3.3468	1.3457	3.7396
S3	2.0752	3.3468		3.7396	1.3457
H4	2.6258	1.3457	3.7396		3.6375
H5	2.6258	3.7396	1.3457	3.6375

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.043		S1	S3	H5	98.043
S2	S1	S3	107.584

Number	Element	Mulliken
1	S	-0.026
2	S	-0.135
3	S	-0.135
4	H	0.148
5	H	0.148

	x	y	z	Total
	0.000	0.000	-0.522	0.522
CHELPG
AIM
ESP

	x	y	z
x	7.788	-0.634	0.000
y	-0.634	13.841	0.000
z	0.000	0.000	8.845