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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	-1195.380885
Energy at 298.15K	-1195.383279
HF Energy	-1195.380885
Nuclear repulsion energy	196.247402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2679	2566	0.46
2	A	883	846	0.28
3	A	511	489	0.28
4	A	321	307	23.51
5	A	209	200	0.01
6	B	2678	2565	1.01
7	B	870	833	11.56
8	B	498	477	27.67
9	B	342	328	16.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.827
S2	0.000	1.664	-0.379
S3	0.000	-1.664	-0.379
H4	-1.332	1.778	-0.560
H5	1.332	-1.778	-0.560

	S1	S2	S3	H4	H5
S1		2.0552	2.0552	2.6186	2.6186
S2	2.0552		3.3289	1.3486	3.6952
S3	2.0552	3.3289		3.6952	1.3486
H4	2.6186	1.3486	3.6952		4.4422
H5	2.6186	3.6952	1.3486	4.4422

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-1195.380724
Energy at 298.15K	-1195.383116
HF Energy	-1195.380724
Nuclear repulsion energy	196.329694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2670	2557	2.71
2	A'	884	847	3.37
3	A'	511	490	0.30
4	A'	334	320	17.69
5	A'	209	200	0.05
6	A"	2672	2559	0.40
7	A"	871	834	8.94
8	A"	500	479	30.40
9	A"	324	311	8.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.825	0.000
S2	-0.053	-0.381	1.663
S3	-0.053	-0.381	-1.663
H4	1.281	-0.500	1.821
H5	1.281	-0.500	-1.821

	S1	S2	S3	H4	H5
S1		2.0542	2.0542	2.6179	2.6179
S2	2.0542		3.3259	1.3489	3.7328
S3	2.0542	3.3259		3.7328	1.3489
H4	2.6179	1.3489	3.7328		3.6423
H5	2.6179	3.7328	1.3489	3.6423

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.449		S1	S3	H5	98.449
S2	S1	S3	108.165

Number	Element	Mulliken
1	S	-0.027
2	S	-0.183
3	S	-0.183
4	H	0.197
5	H	0.197

	x	y	z	Total
	0.000	0.000	-0.586	0.586
CHELPG
AIM
ESP

	x	y	z
x	6.155	-0.629	0.000
y	-0.629	11.820	0.000
z	0.000	0.000	6.779