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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	-1195.650283
Energy at 298.15K	-1195.652649
HF Energy	-1195.650283
Nuclear repulsion energy	195.002112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2715	2580	0.42
2	A	921	875	1.02
3	A	495	471	0.77
4	A	306	291	30.41
5	A	198	188	0.01
6	B	2714	2580	8.05
7	B	902	857	13.33
8	B	486	462	25.02
9	B	357	340	24.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.667	-0.387
S3	0.000	-1.667	-0.387
H4	-1.326	1.751	-0.600
H5	1.326	-1.751	-0.600

	S1	S2	S3	H4	H5
S1		2.0744	2.0744	2.6305	2.6305
S2	2.0744		3.3336	1.3456	3.6717
S3	2.0744	3.3336		3.6717	1.3456
H4	2.6305	1.3456	3.6717		4.3920
H5	2.6305	3.6717	1.3456	4.3920

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/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	-1195.649793
Energy at 298.15K	-1195.651824
HF Energy	-1195.649793
Nuclear repulsion energy	194.977593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2658	2526	12.48
2	A'	906	861	9.43
3	A'	494	470	0.71
4	A'	233	221	21.41
5	A'	196	187	0.92
6	A"	2659	2527	0.33
7	A"	899	855	8.05
8	A"	487	462	26.70
9	A"	177	168	12.88

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.843	0.000
S2	-0.053	-0.391	1.667
S3	-0.053	-0.391	-1.667
H4	1.278	-0.495	1.829
H5	1.278	-0.495	-1.829

	S1	S2	S3	H4	H5
S1		2.0739	2.0739	2.6285	2.6285
S2	2.0739		3.3336	1.3454	3.7423
S3	2.0739	3.3336		3.7423	1.3454
H4	2.6285	1.3454	3.7423		3.6580
H5	2.6285	3.7423	1.3454	3.6580

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.297		S1	S3	H5	98.297
S2	S1	S3	106.930

Number	Element	Mulliken
1	S	-0.051
2	S	-0.076
3	S	-0.076
4	H	0.102
5	H	0.102

	x	y	z	Total
	0.000	0.000	-0.710	0.710
CHELPG
AIM
ESP

	x	y	z
x	5.544	-0.690	0.000
y	-0.690	10.880	0.000
z	0.000	0.000	6.012