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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	-1195.274927
Energy at 298.15K	-1195.277183
HF Energy	-1195.274927
Nuclear repulsion energy	191.658438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2554	2539	1.12
2	A	817	812	0.20
3	A	468	465	0.15
4	A	324	322	24.06
5	A	193	192	0.01
6	B	2552	2537	7.99
7	B	805	800	7.86
8	B	434	431	39.87
9	B	344	342	18.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.842
S2	0.000	1.709	-0.385
S3	0.000	-1.709	-0.385
H4	-1.357	1.810	-0.574
H5	1.357	-1.810	-0.574

	S1	S2	S3	H4	H5
S1		2.1042	2.1042	2.6691	2.6691
S2	2.1042		3.4187	1.3739	3.7769
S3	2.1042	3.4187		3.7769	1.3739
H4	2.6691	1.3739	3.7769		4.5249
H5	2.6691	3.7769	1.3739	4.5249

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBEPBE/cc-pVDZ

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	-1195.274616
Energy at 298.15K	-1195.276856
HF Energy	-1195.274616
Nuclear repulsion energy	191.701137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2545	2530	12.59
2	A'	821	816	0.91
3	A'	468	466	0.27
4	A'	334	332	17.90
5	A'	193	192	0.07
6	A"	2545	2531	1.44
7	A"	805	800	6.98
8	A"	435	432	47.61
9	A"	317	316	6.89

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.840	0.000
S2	-0.054	-0.388	1.708
S3	-0.054	-0.388	-1.708
H4	1.307	-0.504	1.860
H5	1.307	-0.504	-1.860

	S1	S2	S3	H4	H5
S1		2.1036	2.1036	2.6679	2.6679
S2	2.1036		3.4157	1.3746	3.8202
S3	2.1036	3.4157		3.8202	1.3746
H4	2.6679	1.3746	3.8202		3.7194
H5	2.6679	3.8202	1.3746	3.7194

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.043		S1	S3	H5	98.043
S2	S1	S3	108.654

Number	Element	Mulliken
1	S	-0.067
2	S	-0.083
3	S	-0.083
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-0.618	0.618
CHELPG
AIM
ESP

	x	y	z
x	5.722	-0.860	0.000
y	-0.860	11.721	0.000
z	0.000	0.000	5.771