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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	-1194.651980
Energy at 298.15K	-1194.654434
HF Energy	-1193.819129
Nuclear repulsion energy	197.932481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2730	2589	0.13
2	A	902	855	0.10
3	A	521	494	0.37
4	A	323	306	19.69
5	A	214	203	0.00
6	B	2730	2588	0.08
7	B	888	842	10.37
8	B	520	493	21.17
9	B	346	328	15.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.835
S2	0.000	1.641	-0.382
S3	0.000	-1.641	-0.382
H4	-1.319	1.732	-0.563
H5	1.319	-1.732	-0.563

	S1	S2	S3	H4	H5
S1		2.0429	2.0429	2.5870	2.5870
S2	2.0429		3.2818	1.3344	3.6260
S3	2.0429	3.2818		3.6260	1.3344
H4	2.5870	1.3344	3.6260		4.3540
H5	2.5870	3.6260	1.3344	4.3540

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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	-1194.651844
Energy at 298.15K	-1194.654315
HF Energy	-1193.818878
Nuclear repulsion energy	198.039518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2724	2583	0.79
2	A'	905	858	3.63
3	A'	522	495	0.43
4	A'	347	329	15.05
5	A'	214	203	0.06
6	A"	2728	2586	0.11
7	A"	891	845	7.76
8	A"	522	494	22.98
9	A"	334	317	9.05

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.833	0.000
S2	-0.053	-0.385	1.639
S3	-0.053	-0.385	-1.639
H4	1.270	-0.510	1.769
H5	1.270	-0.510	-1.769

	S1	S2	S3	H4	H5
S1		2.0418	2.0418	2.5850	2.5850
S2	2.0418		3.2779	1.3348	3.6577
S3	2.0418	3.2779		3.6577	1.3348
H4	2.5850	1.3348	3.6577		3.5379
H5	2.5850	3.6577	1.3348	3.5379

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.784		S1	S3	H5	97.784
S2	S1	S3	106.877

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.715		S1	S3	H5	97.715
S2	S1	S3	106.778