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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	-1195.430219
Energy at 298.15K	-1195.432644
HF Energy	-1195.430219
Nuclear repulsion energy	197.087412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2668	2668	0.42
2	A	884	884	0.09
3	A	511	511	0.21
4	A	328	328	20.79
5	A	211	211	0.01
6	B	2667	2667	0.95
7	B	870	870	9.91
8	B	499	499	26.41
9	B	346	346	14.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.823
S2	0.000	1.657	-0.377
S3	0.000	-1.657	-0.377
H4	-1.329	1.770	-0.558
H5	1.329	-1.770	-0.558

	S1	S2	S3	H4	H5
S1		2.0460	2.0460	2.6096	2.6096
S2	2.0460		3.3142	1.3465	3.6808
S3	2.0460	3.3142		3.6808	1.3465
H4	2.6096	1.3465	3.6808		4.4280
H5	2.6096	3.6808	1.3465	4.4280

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBE1PBE/cc-pV(T+d)Z

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	-1195.430069
Energy at 298.15K	-1195.432492
HF Energy	-1195.430069
Nuclear repulsion energy	197.143758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2660	2660	2.47
2	A'	886	886	2.65
3	A'	511	511	0.27
4	A'	341	341	15.76
5	A'	211	211	0.05
6	A"	2662	2662	0.50
7	A"	872	872	7.66
8	A"	500	500	29.16
9	A"	330	330	7.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.822	0.000
S2	-0.053	-0.380	1.655
S3	-0.053	-0.380	-1.655
H4	1.279	-0.497	1.813
H5	1.279	-0.497	-1.813

	S1	S2	S3	H4	H5
S1		2.0455	2.0455	2.6079	2.6079
S2	2.0455		3.3108	1.3469	3.7171
S3	2.0455	3.3108		3.7171	1.3469
H4	2.6079	1.3469	3.7171		3.6254
H5	2.6079	3.7171	1.3469	3.6254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.464		S1	S3	H5	98.464
S2	S1	S3	108.182

Number	Element	Mulliken
1	S	-0.041
2	S	-0.087
3	S	-0.087
4	H	0.107
5	H	0.107

	x	y	z	Total
	0.000	0.000	-0.582	0.582
CHELPG
AIM
ESP

	x	y	z
x	6.448	-0.666	0.000
y	-0.666	12.049	0.000
z	0.000	0.000	6.967