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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	-1194.277420
Energy at 298.15K	-1194.279869
HF Energy	-1193.722671
Nuclear repulsion energy	197.216163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2755	2589	0.06
2	A	908	853	0.15
3	A	524	492	0.43
4	A	321	302	24.41
5	A	214	201	0.00
6	B	2754	2589	0.48
7	B	895	841	10.09
8	B	525	493	21.79
9	B	347	326	18.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.837
S2	0.000	1.647	-0.383
S3	0.000	-1.647	-0.383
H4	-1.323	1.746	-0.566
H5	1.323	-1.746	-0.566

	S1	S2	S3	H4	H5
S1		2.0500	2.0500	2.6011	2.6011
S2	2.0500		3.2939	1.3390	3.6459
S3	2.0500	3.2939		3.6459	1.3390
H4	2.6011	1.3390	3.6459		4.3803
H5	2.6011	3.6459	1.3390	4.3803

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-1194.277243
Energy at 298.15K	-1194.279713
HF Energy	-1193.722445
Nuclear repulsion energy	197.299075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2750	2584	0.20
2	A'	912	857	3.72
3	A'	524	493	0.43
4	A'	348	327	18.48
5	A'	215	202	0.05
6	A"	2752	2587	0.00
7	A"	898	844	7.42
8	A"	526	495	23.70
9	A"	334	314	10.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.835	0.000
S2	-0.053	-0.386	1.646
S3	-0.053	-0.386	-1.646
H4	1.273	-0.513	1.785
H5	1.273	-0.513	-1.785

	S1	S2	S3	H4	H5
S1		2.0490	2.0490	2.6004	2.6004
S2	2.0490		3.2910	1.3392	3.6803
S3	2.0490	3.2910		3.6803	1.3392
H4	2.6004	1.3392	3.6803		3.5706
H5	2.6004	3.6803	1.3392	3.5706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.069		S1	S3	H5	98.069
S2	S1	S3	106.909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.069		S1	S3	H5	98.069
S2	S1	S3	106.851