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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	-1189.880190
Energy at 298.15K	-1189.882083
HF Energy	-1189.880190
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2401	2360	0.23
2	A	771	758	0.06
3	A	390	384	0.86
4	A	275	271	40.21
5	A	145	143	0.06
6	B	2402	2361	52.51
7	B	769	756	1.47
8	B	365	359	37.27
9	B	294	289	26.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.954
S2	0.000	1.827	-0.439
S3	0.000	-1.827	-0.439
H4	-1.372	1.869	-0.610
H5	1.372	-1.869	-0.610

	S1	S2	S3	H4	H5
S1		2.2976	2.2976	2.7976	2.7976
S2	2.2976		3.6535	1.3837	3.9465
S3	2.2976	3.6535		3.9465	1.3837
H4	2.7976	1.3837	3.9465		4.6382
H5	2.7976	3.9465	1.3837	4.6382

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B97D3/3-21G

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	-1189.879138
Energy at 298.15K	-1189.880939
HF Energy	-1189.879138
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2407	2366	67.34
2	A'	762	749	2.37
3	A'	389	383	0.71
4	A'	268	263	30.08
5	A'	146	144	0.07
6	A"	2406	2365	0.00
7	A"	757	744	0.38
8	A"	366	360	43.62
9	A"	236	232	10.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.947	0.000
S2	-0.055	-0.440	1.832
S3	-0.055	-0.440	-1.832
H4	1.323	-0.537	1.935
H5	1.323	-0.537	-1.935

	S1	S2	S3	H4	H5
S1		2.2977	2.2977	2.8007	2.8007
S2	2.2977		3.6639	1.3852	4.0119
S3	2.2977	3.6639		4.0119	1.3852
H4	2.8007	1.3852	4.0119		3.8692
H5	2.8007	4.0119	1.3852	3.8692

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.714		S1	S3	H5	95.714
S2	S1	S3	105.326

Number	Element	Mulliken
1	S	-0.045
2	S	-0.093
3	S	-0.093
4	H	0.115
5	H	0.115

	x	y	z	Total
	0.000	0.000	-0.632	0.632
CHELPG
AIM
ESP

	x	y	z
x	5.204	-0.832	0.000
y	-0.832	13.493	0.000
z	0.000	0.000	5.907