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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	-1194.035329
Energy at 298.15K	-1194.037785
HF Energy	-1193.684416
Nuclear repulsion energy	195.610434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2791	2578	1.13
2	A	960	886	0.77
3	A	520	480	0.99
4	A	313	289	31.26
5	A	219	202	0.00
6	B	2790	2577	21.06
7	B	947	875	15.58
8	B	535	494	14.76
9	B	346	319	22.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.845
S2	0.000	1.662	-0.385
S3	0.000	-1.662	-0.385
H4	-1.320	1.763	-0.596
H5	1.320	-1.763	-0.596

	S1	S2	S3	H4	H5
S1		2.0673	2.0673	2.6316	2.6316
S2	2.0673		3.3236	1.3407	3.6765
S3	2.0673	3.3236		3.6765	1.3407
H4	2.6316	1.3407	3.6765		4.4050
H5	2.6316	3.6765	1.3407	4.4050

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CID/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	-1194.034857
Energy at 298.15K	-1194.037322
HF Energy	-1193.683903
Nuclear repulsion energy	195.615848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2784	2572	27.59
2	A'	961	888	10.05
3	A'	520	480	0.84
4	A'	345	319	23.85
5	A'	221	204	0.24
6	A"	2785	2572	2.30
7	A"	953	880	9.33
8	A"	536	495	16.22
9	A"	316	292	13.64

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.841	0.000
S2	-0.053	-0.388	1.662
S3	-0.053	-0.388	-1.662
H4	1.272	-0.527	1.815
H5	1.272	-0.527	-1.815

	S1	S2	S3	H4	H5
S1		2.0667	2.0667	2.6311	2.6311
S2	2.0667		3.3234	1.3412	3.7231
S3	2.0667	3.3234		3.7231	1.3412
H4	2.6311	1.3412	3.7231		3.6296
H5	2.6311	3.7231	1.3412	3.6296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.863		S1	S3	H5	98.863
S2	S1	S3	106.996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.846		S1	S3	H5	98.846
S2	S1	S3	107.034