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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	-31.641724
Energy at 298.15K	-31.643995
HF Energy	-31.641724
Nuclear repulsion energy	32.369397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2620	2530	1.23
2	A	870	840	0.90
3	A	473	456	0.80
4	A	315	304	32.57
5	A	195	188	0.02
6	B	2620	2530	32.87
7	B	856	827	13.29
8	B	452	436	39.80
9	B	340	329	21.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.716	-0.388
S3	0.000	-1.716	-0.388
H4	-1.349	1.825	-0.572
H5	1.349	-1.825	-0.572

	S1	S2	S3	H4	H5
S1		2.1156	2.1156	2.6774	2.6774
S2	2.1156		3.4329	1.3661	3.7940
S3	2.1156	3.4329		3.7940	1.3661
H4	2.6774	1.3661	3.7940		4.5389
H5	2.6774	3.7940	1.3661	4.5389

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	-31.641186
Energy at 298.15K	-31.643464
HF Energy	-31.641186
Nuclear repulsion energy	32.374516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2614	2524	42.05
2	A'	870	840	5.94
3	A'	473	456	0.78
4	A'	340	329	23.57
5	A'	195	189	0.16
6	A"	2615	2525	1.48
7	A"	859	830	9.56
8	A"	453	437	44.48
9	A"	318	307	9.74

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.845	0.000
S2	-0.054	-0.391	1.717
S3	-0.054	-0.391	-1.717
H4	1.298	-0.508	1.875
H5	1.298	-0.508	-1.875

	S1	S2	S3	H4	H5
S1		2.1151	2.1151	2.6784	2.6784
S2	2.1151		3.4331	1.3668	3.8393
S3	2.1151	3.4331		3.8393	1.3668
H4	2.6784	1.3668	3.8393		3.7493
H5	2.6784	3.8393	1.3668	3.7493

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.221		S1	S3	H5	98.221
S2	S1	S3	108.455

Number	Element	Mulliken
1	S	-0.047
2	S	-0.116
3	S	-0.116
4	H	0.139
5	H	0.139

	x	y	z	Total
	0.000	0.000	-0.697	0.697
CHELPG
AIM
ESP

	x	y	z
x	5.007	-0.632	0.000
y	-0.632	11.606	0.000
z	0.000	0.000	5.797