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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	-1195.906862
Energy at 298.15K	-1195.909483
HF Energy	-1195.906862
Nuclear repulsion energy	196.882311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2672	2672	0.42
2	A	887	887	0.06
3	A	507	507	0.15
4	A	325	325	18.34
5	A	210	210	0.01
6	B	2671	2671	0.28
7	B	873	873	10.73
8	B	494	494	25.95
9	B	343	343	12.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.823
S2	0.000	1.660	-0.377
S3	0.000	-1.660	-0.377
H4	-1.328	1.779	-0.552
H5	1.328	-1.779	-0.552

	S1	S2	S3	H4	H5
S1		2.0481	2.0481	2.6111	2.6111
S2	2.0481		3.3194	1.3448	3.6903
S3	2.0481	3.3194		3.6903	1.3448
H4	2.6111	1.3448	3.6903		4.4400
H5	2.6111	3.6903	1.3448	4.4400

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/aug-cc-pV(T+d)Z

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	-1195.906805
Energy at 298.15K	-1195.909435
HF Energy	-1195.906805
Nuclear repulsion energy	196.951743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2666	2666	1.25
2	A'	889	889	2.92
3	A'	507	507	0.22
4	A'	341	341	13.77
5	A'	210	210	0.04
6	A"	2668	2668	0.27
7	A"	875	875	8.05
8	A"	495	495	28.11
9	A"	332	332	6.90

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.822	0.000
S2	-0.053	-0.380	1.658
S3	-0.053	-0.380	-1.658
H4	1.277	-0.496	1.818
H5	1.277	-0.496	-1.818

	S1	S2	S3	H4	H5
S1		2.0475	2.0475	2.6099	2.6099
S2	2.0475		3.3159	1.3452	3.7237
S3	2.0475	3.3159		3.7237	1.3452
H4	2.6099	1.3452	3.7237		3.6360
H5	2.6099	3.7237	1.3452	3.6360

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.505		S1	S3	H5	98.505
S2	S1	S3	108.258

Number	Element	Mulliken
1	S	-0.039
2	S	-0.136
3	S	-0.136
4	H	0.156
5	H	0.156

	x	y	z	Total
	0.000	0.000	-0.541	0.541
CHELPG
AIM
ESP

	x	y	z
x	7.689	-0.657	0.000
y	-0.657	13.595	0.000
z	0.000	0.000	8.633