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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	-1194.211758
Energy at 298.15K	-1194.214051
HF Energy	-1193.755575
Nuclear repulsion energy	192.209366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2678	2552
2	A	872	831
3	A	475	453
4	A	302	288
5	A	199	190
6	B	2677	2551
7	B	863	823
8	B	469	447
9	B	328	313

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
S2	0.000	1.686	-0.398
S3	0.000	-1.686	-0.398
H4	-1.342	1.760	-0.588
H5	1.342	-1.760	-0.588

	S1	S2	S3	H4	H5
S1		2.1088	2.1088	2.6499	2.6499
S2	2.1088		3.3721	1.3578	3.7034
S3	2.1088	3.3721		3.7034	1.3578
H4	2.6499	1.3578	3.7034		4.4275
H5	2.6499	3.7034	1.3578	4.4275

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD(T)/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	-1194.211438
Energy at 298.15K	-1194.213737
HF Energy	-1193.755101
Nuclear repulsion energy	192.221962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2670	2545
2	A'	877	836
3	A'	476	453
4	A'	328	312
5	A'	200	191
6	A"	2672	2547
7	A"	865	824
8	A"	469	447
9	A"	304	290

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.866	0.000
S2	-0.054	-0.400	1.685
S3	-0.054	-0.400	-1.685
H4	1.293	-0.524	1.807
H5	1.293	-0.524	-1.807

	S1	S2	S3	H4	H5
S1		2.1084	2.1084	2.6483	2.6483
S2	2.1084		3.3709	1.3584	3.7451
S3	2.1084	3.3709		3.7451	1.3584
H4	2.6483	1.3584	3.7451		3.6134
H5	2.6483	3.7451	1.3584	3.6134

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.341		S1	S3	H5	97.341
S2	S1	S3	106.174

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.253		S1	S3	H5	97.253
S2	S1	S3	106.150