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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	-31.559164
Energy at 298.15K	-31.561154
HF Energy	-31.559164
Nuclear repulsion energy	30.579337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2455	2378	0.13
2	A	785	760	0.08
3	A	420	407	1.15
4	A	276	267	49.78
5	A	162	157	0.01
6	B	2457	2379	95.38
7	B	778	753	6.32
8	B	410	397	36.19
9	B	293	284	26.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.916
S2	0.000	1.825	-0.420
S3	0.000	-1.825	-0.420
H4	-1.381	1.916	-0.602
H5	1.381	-1.916	-0.602

	S1	S2	S3	H4	H5
S1		2.2619	2.2619	2.8070	2.8070
S2	2.2619		3.6503	1.3954	3.9916
S3	2.2619	3.6503		3.9916	1.3954
H4	2.8070	1.3954	3.9916		4.7226
H5	2.8070	3.9916	1.3954	4.7226

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/CEP-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	-31.557986
Energy at 298.15K	-31.559962
HF Energy	-31.557986
Nuclear repulsion energy	30.551189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2447	2369	118.27
2	A'	781	756	7.31
3	A'	419	406	0.96
4	A'	294	285	36.54
5	A'	162	157	0.33
6	A"	2445	2368	0.01
7	A"	781	757	1.64
8	A"	411	398	39.87
9	A"	263	254	11.94

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.909	0.000
S2	-0.055	-0.422	1.829
S3	-0.055	-0.422	-1.829
H4	1.329	-0.515	1.989
H5	1.329	-0.515	-1.989

	S1	S2	S3	H4	H5
S1		2.2622	2.2622	2.8110	2.8110
S2	2.2622		3.6577	1.3971	4.0619
S3	2.2622	3.6577		4.0619	1.3971
H4	2.8110	1.3971	4.0619		3.9772
H5	2.8110	4.0619	1.3971	3.9772

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.429		S1	S3	H5	97.429
S2	S1	S3	107.590

Number	Element	Mulliken
1	S	-0.040
2	S	-0.052
3	S	-0.052
4	H	0.072
5	H	0.072

	x	y	z	Total
	0.000	0.000	-0.703	0.703
CHELPG
AIM
ESP

	x	y	z
x	4.700	-0.865	0.000
y	-0.865	13.457	0.000
z	0.000	0.000	5.705