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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	-1195.899918
Energy at 298.15K	-1195.902296
HF Energy	-1195.899918
Nuclear repulsion energy	195.837720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2671	2559	0.39
2	A	879	843	0.02
3	A	503	482	0.13
4	A	317	303	18.73
5	A	208	199	0.00
6	B	2670	2558	0.21
7	B	866	830	9.08
8	B	489	469	26.93
9	B	336	321	12.72

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.831
S2	0.000	1.666	-0.381
S3	0.000	-1.666	-0.381
H4	-1.332	1.782	-0.552
H5	1.332	-1.782	-0.552

	S1	S2	S3	H4	H5
S1		2.0609	2.0609	2.6197	2.6197
S2	2.0609		3.3328	1.3475	3.7008
S3	2.0609	3.3328		3.7008	1.3475
H4	2.6197	1.3475	3.7008		4.4496
H5	2.6197	3.7008	1.3475	4.4496

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-1195.899829
Energy at 298.15K	-1195.902216
HF Energy	-1195.899829
Nuclear repulsion energy	195.919755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2665	2553	1.29
2	A'	881	844	2.80
3	A'	503	482	0.19
4	A'	334	320	14.11
5	A'	208	199	0.04
6	A"	2667	2555	0.17
7	A"	869	832	6.59
8	A"	491	470	28.93
9	A"	323	310	7.16

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.830	0.000
S2	-0.053	-0.384	1.665
S3	-0.053	-0.384	-1.665
H4	1.281	-0.498	1.820
H5	1.281	-0.498	-1.820

	S1	S2	S3	H4	H5
S1		2.0600	2.0600	2.6183	2.6183
S2	2.0600		3.3297	1.3479	3.7336
S3	2.0600	3.3297		3.7336	1.3479
H4	2.6183	1.3479	3.7336		3.6410
H5	2.6183	3.7336	1.3479	3.6410

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.277		S1	S3	H5	98.277
S2	S1	S3	107.916

Number	Element	Mulliken
1	S	-0.042
2	S	-0.144
3	S	-0.144
4	H	0.165
5	H	0.165

	x	y	z	Total
	0.000	0.000	-0.531	0.531
CHELPG
AIM
ESP

	x	y	z
x	7.712	-0.662	0.000
y	-0.662	13.636	0.000
z	0.000	0.000	8.661