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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2 trans	¹A
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-1194.104030
Energy at 298.15K
HF Energy	-1193.692070
Nuclear repulsion energy	194.851068

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.839
S2	0.000	1.669	-0.388
S3	0.000	-1.669	-0.388
H4	-1.321	1.822	-0.513
H5	1.321	-1.822	-0.513

	S1	S2	S3	H4	H5
S1		2.0710	2.0710	2.6255	2.6255
S2	2.0710		3.3373	1.3362	3.7342
S3	2.0710	3.3373		3.7342	1.3362
H4	2.6255	1.3362	3.7342		4.5011
H5	2.6255	3.7342	1.3362	4.5011

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.507		S1	S3	H5	98.507
S2	S1	S3	107.357

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP3/6-31+G**

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	-1194.109355
Energy at 298.15K	-1194.111743
HF Energy	-1193.693699
Nuclear repulsion energy	194.855938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2772	2580	17.04
2	A'	931	866	9.94
3	A'	499	464	0.62
4	A'	331	308	21.86
5	A'	212	197	0.16
6	A"	2775	2582	0.41
7	A"	923	859	10.57
8	A"	507	472	20.23
9	A"	304	283	12.74

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.845	0.000
S2	-0.053	-0.390	1.669
S3	-0.053	-0.390	-1.669
H4	1.269	-0.525	1.808
H5	1.269	-0.525	-1.808

	S1	S2	S3	H4	H5
S1		2.0767	2.0767	2.6258	2.6258
S2	2.0767		3.3389	1.3360	3.7230
S3	2.0767	3.3389		3.7230	1.3360
H4	2.6258	1.3360	3.7230		3.6167
H5	2.6258	3.7230	1.3360	3.6167