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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	-1194.141807
Energy at 298.15K	-1194.144178
HF Energy	-1193.694233
Nuclear repulsion energy	194.876981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2790	2599	0.53
2	A	929	865	0.96
3	A	497	463	0.70
4	A	297	277	26.75
5	A	211	196	0.00
6	B	2789	2598	11.55
7	B	917	854	18.07
8	B	504	470	18.51
9	B	332	309	20.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.841
S2	0.000	1.667	-0.387
S3	0.000	-1.667	-0.387
H4	-1.321	1.803	-0.531
H5	1.321	-1.803	-0.531

	S1	S2	S3	H4	H5
S1		2.0708	2.0708	2.6225	2.6225
S2	2.0708		3.3349	1.3354	3.7160
S3	2.0708	3.3349		3.7160	1.3354
H4	2.6225	1.3354	3.7160		4.4697
H5	2.6225	3.7160	1.3354	4.4697

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP3=FULL/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	-1194.141474
Energy at 298.15K	-1194.143862
HF Energy	-1193.693728
Nuclear repulsion energy	194.936872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2781	2591	17.20
2	A'	932	868	10.01
3	A'	498	464	0.63
4	A'	332	310	21.70
5	A'	212	198	0.16
6	A"	2784	2594	0.41
7	A"	924	861	10.76
8	A"	506	471	20.22
9	A"	306	285	12.67

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	1.268	-0.525	1.807
H5	1.268	-0.525	-1.807

	S1	S2	S3	H4	H5
S1		2.0760	2.0760	2.6242	2.6242
S2	2.0760		3.3373	1.3349	3.7204
S3	2.0760	3.3373		3.7204	1.3349
H4	2.6242	1.3349	3.7204		3.6136
H5	2.6242	3.7204	1.3349	3.6136

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.381		S1	S3	H5	98.381
S2	S1	S3	107.265

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.240		S1	S3	H5	98.240
S2	S1	S3	106.981