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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	-1194.074494
Energy at 298.15K	-1194.076923
HF Energy	-1193.684261
Nuclear repulsion energy	195.403681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2750	2591	0.79
2	A	933	879	0.80
3	A	508	478	1.08
4	A	321	302	32.91
5	A	214	201	0.04
6	B	2750	2591	16.24
7	B	918	865	14.24
8	B	512	483	21.66
9	B	354	333	23.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.839
S2	0.000	1.667	-0.383
S3	0.000	-1.667	-0.383
H4	-1.324	1.776	-0.593
H5	1.324	-1.776	-0.593

	S1	S2	S3	H4	H5
S1		2.0672	2.0672	2.6374	2.6374
S2	2.0672		3.3350	1.3447	3.6947
S3	2.0672	3.3350		3.6947	1.3447
H4	2.6374	1.3447	3.6947		4.4294
H5	2.6374	3.6947	1.3447	4.4294

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/6-31G*

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	-1194.074017
Energy at 298.15K	-1194.076458
HF Energy	-1193.683752
Nuclear repulsion energy	195.429408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2742	2584	22.74
2	A'	934	880	8.26
3	A'	508	479	0.98
4	A'	353	333	24.75
5	A'	215	203	0.24
6	A"	2745	2586	1.67
7	A"	926	872	9.56
8	A"	514	484	23.96
9	A"	327	308	13.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.836	0.000
S2	-0.053	-0.385	1.667
S3	-0.053	-0.385	-1.667
H4	1.275	-0.527	1.826
H5	1.275	-0.527	-1.826

	S1	S2	S3	H4	H5
S1		2.0664	2.0664	2.6374	2.6374
S2	2.0664		3.3341	1.3454	3.7397
S3	2.0664	3.3341		3.7397	1.3454
H4	2.6374	1.3454	3.7397		3.6516
H5	2.6374	3.7397	1.3454	3.6516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	99.046		S1	S3	H5	99.046
S2	S1	S3	107.539

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	99.063		S1	S3	H5	99.063
S2	S1	S3	107.562