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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	-1195.851935
Energy at 298.15K	-1195.854199
HF Energy	-1195.851935
Nuclear repulsion energy	191.429359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2635	2548	0.30
2	A	859	831	0.55
3	A	451	436	0.58
4	A	318	307	29.25
5	A	196	189	0.03
6	B	2634	2546	5.95
7	B	846	818	11.25
8	B	428	414	37.25
9	B	347	335	21.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.846
S2	0.000	1.713	-0.387
S3	0.000	-1.713	-0.387
H4	-1.335	1.813	-0.579
H5	1.335	-1.813	-0.579

	S1	S2	S3	H4	H5
S1		2.1101	2.1101	2.6648	2.6648
S2	2.1101		3.4251	1.3527	3.7749
S3	2.1101	3.4251		3.7749	1.3527
H4	2.6648	1.3527	3.7749		4.5034
H5	2.6648	3.7749	1.3527	4.5034

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/6-311G**

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	-1195.851499
Energy at 298.15K	-1195.853750
HF Energy	-1195.851499
Nuclear repulsion energy	191.447600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2626	2539	9.87
2	A'	860	832	4.96
3	A'	452	437	0.60
4	A'	339	328	22.23
5	A'	196	189	0.15
6	A"	2627	2540	0.39
7	A"	850	822	7.21
8	A"	429	414	42.62
9	A"	311	301	9.05

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.844	0.000
S2	-0.054	-0.390	1.712
S3	-0.054	-0.390	-1.712
H4	1.286	-0.518	1.857
H5	1.286	-0.518	-1.857

	S1	S2	S3	H4	H5
S1		2.1098	2.1098	2.6637	2.6637
S2	2.1098		3.4233	1.3531	3.8136
S3	2.1098	3.4233		3.8136	1.3531
H4	2.6637	1.3531	3.8136		3.7135
H5	2.6637	3.8136	1.3531	3.7135

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.251		S1	S3	H5	98.251
S2	S1	S3	108.503

Number	Element	Mulliken
1	S	-0.055
2	S	-0.065
3	S	-0.065
4	H	0.092
5	H	0.092

	x	y	z	Total
	0.000	0.000	-0.718	0.718
CHELPG
AIM
ESP

	x	y	z
x	5.906	-0.536	0.000
y	-0.536	12.022	0.000
z	0.000	0.000	6.586