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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	-1195.688632
Energy at 298.15K	-1195.690971
HF Energy	-1195.688632
Nuclear repulsion energy	193.253938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2608	2511	0.81
2	A	886	853	0.80
3	A	471	454	0.68
4	A	329	317	34.01
5	A	201	194	0.06
6	B	2607	2510	15.21
7	B	872	839	11.80
8	B	451	435	37.39
9	B	358	344	24.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.835
S2	0.000	1.696	-0.381
S3	0.000	-1.696	-0.381
H4	-1.335	1.806	-0.583
H5	1.335	-1.806	-0.583

	S1	S2	S3	H4	H5
S1		2.0870	2.0870	2.6560	2.6560
S2	2.0870		3.3927	1.3548	3.7538
S3	2.0870	3.3927		3.7538	1.3548
H4	2.6560	1.3548	3.7538		4.4923
H5	2.6560	3.7538	1.3548	4.4923

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3PW91/6-311G*

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	-1195.688081
Energy at 298.15K	-1195.690399
HF Energy	-1195.688081
Nuclear repulsion energy	193.260527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2598	2501	20.28
2	A'	888	855	4.49
3	A'	471	454	0.68
4	A'	348	335	25.93
5	A'	202	194	0.24
6	A"	2599	2502	2.12
7	A"	876	843	8.23
8	A"	452	435	43.56
9	A"	317	306	10.54

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.832	0.000
S2	-0.054	-0.384	1.696
S3	-0.054	-0.384	-1.696
H4	1.286	-0.517	1.854
H5	1.286	-0.517	-1.854

	S1	S2	S3	H4	H5
S1		2.0868	2.0868	2.6555	2.6555
S2	2.0868		3.3910	1.3554	3.7961
S3	2.0868	3.3910		3.7961	1.3554
H4	2.6555	1.3554	3.7961		3.7078
H5	2.6555	3.7961	1.3554	3.7078

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.782		S1	S3	H5	98.782
S2	S1	S3	108.741

Number	Element	Mulliken
1	S	-0.044
2	S	-0.153
3	S	-0.153
4	H	0.175
5	H	0.175

	x	y	z	Total
	0.000	0.000	-0.765	0.765
CHELPG
AIM
ESP

	x	y	z
x	5.741	-0.530	0.000
y	-0.530	11.551	0.000
z	0.000	0.000	6.311