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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	-1195.879258
Energy at 298.15K	-1195.881591
HF Energy	-1195.879258
Nuclear repulsion energy	194.696873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2634	2536	0.57
2	A	877	844	0.10
3	A	478	460	0.18
4	A	323	311	18.97
5	A	204	196	0.00
6	B	2633	2534	3.33
7	B	864	831	8.61
8	B	458	441	28.93
9	B	344	331	13.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.824
S2	0.000	1.679	-0.383
S3	0.000	-1.679	-0.383
H4	-1.331	1.865	-0.466
H5	1.331	-1.865	-0.466

	S1	S2	S3	H4	H5
S1		2.0684	2.0684	2.6298	2.6298
S2	2.0684		3.3587	1.3465	3.7868
S3	2.0684	3.3587		3.7868	1.3465
H4	2.6298	1.3465	3.7868		4.5823
H5	2.6298	3.7868	1.3465	4.5823

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/Def2TZVPP

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	-1195.879056
Energy at 298.15K	-1195.881393
HF Energy	-1195.879056
Nuclear repulsion energy	194.744846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2625	2527	5.51
2	A'	879	846	1.96
3	A'	479	461	0.27
4	A'	341	328	14.51
5	A'	204	196	0.03
6	A"	2627	2529	0.74
7	A"	866	833	6.97
8	A"	459	442	32.36
9	A"	328	315	6.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.052	0.817	0.000
S2	-0.052	-0.391	1.678
S3	-0.052	-0.391	-1.678
H4	1.254	-0.284	1.990
H5	1.254	-0.284	-1.990

	S1	S2	S3	H4	H5
S1		2.0681	2.0681	2.6226	2.6226
S2	2.0681		3.3570	1.3466	3.8953
S3	2.0681	3.3570		3.8953	1.3466
H4	2.6226	1.3466	3.8953		3.9798
H5	2.6226	3.8953	1.3466	3.9798

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.512		S1	S3	H5	98.512
S2	S1	S3	108.561

Number	Element	Mulliken
1	S	-0.034
2	S	-0.098
3	S	-0.098
4	H	0.115
5	H	0.115

	x	y	z	Total
	0.000	0.000	-0.550	0.550
CHELPG
AIM
ESP

	x	y	z
x	6.482	-0.660	0.000
y	-0.660	12.382	0.000
z	0.000	0.000	7.036