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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	-1179.311877
Energy at 298.15K	-1179.314154
HF Energy	-1179.311877
Nuclear repulsion energy	193.324647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2869	2569	0.11
2	A	956	856	0.27
3	A	582	521	0.86
4	A	315	282	20.11
5	A	211	189	0.45
6	B	2867	2568	62.43
7	B	950	851	11.84
8	B	562	504	26.03
9	B	329	294	10.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
S2	0.000	1.669	-0.401
S3	0.000	-1.669	-0.401
H4	-1.363	1.764	-0.531
H5	1.363	-1.764	-0.531

	S1	S2	S3	H4	H5
S1		2.0960	2.0960	2.6320	2.6320
S2	2.0960		3.3374	1.3727	3.6959
S3	2.0960	3.3374		3.6959	1.3727
H4	2.6320	1.3727	3.6959		4.4589
H5	2.6320	3.6959	1.3727	4.4589

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: LSDA/STO-3G

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	-1179.311377
Energy at 298.15K	-1179.313647
HF Energy	-1179.311377
Nuclear repulsion energy	193.357926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2862	2563	70.85
2	A'	962	862	12.60
3	A'	582	521	0.85
4	A'	323	289	15.25
5	A'	211	189	0.75
6	A"	2859	2560	1.51
7	A"	951	851	3.60
8	A"	563	504	26.02
9	A"	312	280	6.05

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.867	0.000
S2	-0.055	-0.401	1.669
S3	-0.055	-0.401	-1.669
H4	1.310	-0.519	1.769
H5	1.310	-0.519	-1.769

	S1	S2	S3	H4	H5
S1		2.0958	2.0958	2.6290	2.6290
S2	2.0958		3.3380	1.3736	3.7009
S3	2.0958	3.3380		3.7009	1.3736
H4	2.6290	1.3736	3.7009		3.5380
H5	2.6290	3.7009	1.3736	3.5380

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.484		S1	S3	H5	96.484
S2	S1	S3	105.524

Number	Element	Mulliken
1	S	-0.008
2	S	-0.007
3	S	-0.007
4	H	0.011
5	H	0.011

	x	y	z	Total
	0.000	0.000	-0.320	0.320
CHELPG
AIM
ESP

	x	y	z
x	2.609	-0.935	0.000
y	-0.935	6.252	0.000
z	0.000	0.000	2.184