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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	-1195.854601
Energy at 298.15K	-1195.856964
HF Energy	-1195.854601
Nuclear repulsion energy	193.995081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2681	2565	0.23
2	A	874	836	0.56
3	A	481	460	0.69
4	A	327	313	32.32
5	A	204	195	0.07
6	B	2679	2563	2.95
7	B	860	823	12.75
8	B	466	446	34.52
9	B	356	340	22.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.835
S2	0.000	1.688	-0.382
S3	0.000	-1.688	-0.382
H4	-1.332	1.792	-0.573
H5	1.332	-1.792	-0.573

	S1	S2	S3	H4	H5
S1		2.0803	2.0803	2.6390	2.6390
S2	2.0803		3.3755	1.3493	3.7305
S3	2.0803	3.3755		3.7305	1.3493
H4	2.6390	1.3493	3.7305		4.4648
H5	2.6390	3.7305	1.3493	4.4648

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/6-311G**

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	-1195.854133
Energy at 298.15K	-1195.856476
HF Energy	-1195.854133
Nuclear repulsion energy	194.016156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2671	2556	6.04
2	A'	875	837	6.24
3	A'	481	460	0.67
4	A'	345	330	24.41
5	A'	204	195	0.25
6	A"	2672	2557	0.35
7	A"	864	827	7.68
8	A"	467	447	38.90
9	A"	317	303	10.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.833	0.000
S2	-0.053	-0.384	1.687
S3	-0.053	-0.384	-1.687
H4	1.282	-0.514	1.834
H5	1.282	-0.514	-1.834

	S1	S2	S3	H4	H5
S1		2.0800	2.0800	2.6383	2.6383
S2	2.0800		3.3738	1.3497	3.7683
S3	2.0800	3.3738		3.7683	1.3497
H4	2.6383	1.3497	3.7683		3.6688
H5	2.6383	3.7683	1.3497	3.6688

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.355		S1	S3	H5	98.355
S2	S1	S3	108.442

Number	Element	Mulliken
1	S	-0.057
2	S	-0.079
3	S	-0.079
4	H	0.108
5	H	0.108

	x	y	z	Total
	0.000	0.000	-0.745	0.745
CHELPG
AIM
ESP

	x	y	z
x	5.750	-0.540	0.000
y	-0.540	11.368	0.000
z	0.000	0.000	6.333