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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	-1188.558304
Energy at 298.15K	-1188.560718
HF Energy	-1188.149771
Nuclear repulsion energy	195.868176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2698	2581	0.83
2	A	945	904	0.52
3	A	493	472	0.98
4	A	316	302	30.25
5	A	216	207	0.00
6	B	2698	2581	14.40
7	B	935	894	12.54
8	B	495	474	14.01
9	B	348	333	22.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.655	-0.387
S3	0.000	-1.655	-0.387
H4	-1.327	1.750	-0.597
H5	1.327	-1.750	-0.597

	S1	S2	S3	H4	H5
S1		2.0654	2.0654	2.6289	2.6289
S2	2.0654		3.3104	1.3465	3.6601
S3	2.0654	3.3104		3.6601	1.3465
H4	2.6289	1.3465	3.6601		4.3912
H5	2.6289	3.6601	1.3465	4.3912

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCD/3-21G*

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	-1188.557842
Energy at 298.15K	-1188.560264
HF Energy	-1188.149245
Nuclear repulsion energy	195.879585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2691	2574	19.87
2	A'	949	908	8.08
3	A'	494	472	0.87
4	A'	346	331	22.52
5	A'	218	209	0.21
6	A"	2692	2575	1.36
7	A"	940	899	7.98
8	A"	496	475	16.20
9	A"	321	307	12.30

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.845	0.000
S2	-0.053	-0.389	1.655
S3	-0.053	-0.389	-1.655
H4	1.278	-0.528	1.803
H5	1.278	-0.528	-1.803

	S1	S2	S3	H4	H5
S1		2.0647	2.0647	2.6285	2.6285
S2	2.0647		3.3100	1.3470	3.7078
S3	2.0647	3.3100		3.7078	1.3470
H4	2.6285	1.3470	3.7078		3.6053
H5	2.6285	3.7078	1.3470	3.6053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.605		S1	S3	H5	98.605
S2	S1	S3	106.531

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.599		S1	S3	H5	98.599
S2	S1	S3	106.559