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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	-1194.216957
Energy at 298.15K	-1194.219304
HF Energy	-1193.765640
Nuclear repulsion energy	193.516027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2719	2636	0.13
2	A	877	850	0.00
3	A	491	476	0.23
4	A	307	297	19.22
5	A	203	196	0.02
6	B	2719	2635	0.00
7	B	866	840	6.84
8	B	484	469	22.83
9	B	337	327	14.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.865
S2	0.000	1.672	-0.398
S3	0.000	-1.672	-0.398
H4	-1.341	1.756	-0.561
H5	1.341	-1.756	-0.561

	S1	S2	S3	H4	H5
S1		2.0950	2.0950	2.6297	2.6297
S2	2.0950		3.3433	1.3532	3.6843
S3	2.0950	3.3433		3.6843	1.3532
H4	2.6297	1.3532	3.6843		4.4189
H5	2.6297	3.6843	1.3532	4.4189

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/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	-1194.216778
Energy at 298.15K	-1194.219140
HF Energy	-1193.765374
Nuclear repulsion energy	193.550047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2714	2630	0.65
2	A'	879	852	3.09
3	A'	491	476	0.29
4	A'	338	328	14.65
5	A'	203	197	0.04
6	A"	2717	2633	0.00
7	A"	868	841	4.39
8	A"	485	470	24.48
9	A"	316	306	8.76

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.864	0.000
S2	-0.054	-0.400	1.671
S3	-0.054	-0.400	-1.671
H4	1.290	-0.510	1.794
H5	1.290	-0.510	-1.794

	S1	S2	S3	H4	H5
S1		2.0946	2.0946	2.6290	2.6290
S2	2.0946		3.3411	1.3535	3.7177
S3	2.0946	3.3411		3.7177	1.3535
H4	2.6290	1.3535	3.7177		3.5883
H5	2.6290	3.7177	1.3535	3.5883

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.043		S1	S3	H5	97.043
S2	S1	S3	105.864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.012		S1	S3	H5	97.012
S2	S1	S3	105.793