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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	-1194.354623
Energy at 298.15K	-1194.357017
HF Energy	-1193.814180
Nuclear repulsion energy	196.229391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2722	2594	0.13
2	A	890	848	0.02
3	A	509	485	0.23
4	A	310	295	17.81
5	A	208	199	0.01
6	B	2721	2593	0.31
7	B	878	836	9.40
8	B	506	483	21.20
9	B	334	319	13.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.845
S2	0.000	1.654	-0.387
S3	0.000	-1.654	-0.387
H4	-1.327	1.748	-0.558
H5	1.327	-1.748	-0.558

	S1	S2	S3	H4	H5
S1		2.0621	2.0621	2.6048	2.6048
S2	2.0621		3.3072	1.3415	3.6552
S3	2.0621	3.3072		3.6552	1.3415
H4	2.6048	1.3415	3.6552		4.3894
H5	2.6048	3.6552	1.3415	4.3894

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/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	-1194.354575
Energy at 298.15K	-1194.356989
HF Energy	-1193.814011
Nuclear repulsion energy	196.320364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2717	2589	0.29
2	A'	893	851	3.39
3	A'	509	485	0.32
4	A'	336	320	13.42
5	A'	209	199	0.04
6	A"	2720	2592	0.01
7	A"	881	839	6.62
8	A"	508	484	22.47
9	A"	324	309	8.29

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.843	0.000
S2	-0.053	-0.390	1.652
S3	-0.053	-0.390	-1.652
H4	1.277	-0.511	1.781
H5	1.277	-0.511	-1.781

	S1	S2	S3	H4	H5
S1		2.0613	2.0613	2.6027	2.6027
S2	2.0613		3.3037	1.3418	3.6833
S3	2.0613	3.3037		3.6833	1.3418
H4	2.6027	1.3418	3.6833		3.5617
H5	2.6027	3.6833	1.3418	3.5617

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.616		S1	S3	H5	97.616
S2	S1	S3	106.622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.531		S1	S3	H5	97.531
S2	S1	S3	106.523