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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	-1193.814381
Energy at 298.15K	-1193.816882
HF Energy	-1193.814381
Nuclear repulsion energy	196.459608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2832	2579	0.36
2	A	974	887	0.01
3	A	532	484	0.29
4	A	308	281	22.43
5	A	224	204	0.04
6	B	2832	2578	0.29
7	B	964	877	11.15
8	B	553	503	11.31
9	B	334	304	16.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.843
S2	0.000	1.654	-0.385
S3	0.000	-1.654	-0.385
H4	-1.312	1.758	-0.585
H5	1.312	-1.758	-0.585

	S1	S2	S3	H4	H5
S1		2.0594	2.0594	2.6171	2.6171
S2	2.0594		3.3075	1.3313	3.6610
S3	2.0594	3.3075		3.6610	1.3313
H4	2.6171	1.3313	3.6610		4.3877
H5	2.6171	3.6610	1.3313	4.3877

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HF/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	-1193.814218
Energy at 298.15K	-1193.816736
HF Energy	-1193.814218
Nuclear repulsion energy	196.506640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2828	2575	1.00
2	A'	977	889	6.25
3	A'	532	484	0.30
4	A'	336	306	17.49
5	A'	226	205	0.06
6	A"	2830	2576	0.34
7	A"	966	880	5.78
8	A"	554	504	12.04
9	A"	316	288	10.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.840	0.000
S2	-0.053	-0.387	1.653
S3	-0.053	-0.387	-1.653
H4	1.263	-0.525	1.802
H5	1.263	-0.525	-1.802

	S1	S2	S3	H4	H5
S1		2.0587	2.0587	2.6153	2.6153
S2	2.0587		3.3056	1.3315	3.6991
S3	2.0587	3.3056		3.6991	1.3315
H4	2.6153	1.3315	3.6991		3.6032
H5	2.6153	3.6991	1.3315	3.6032

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.770		S1	S3	H5	98.770
S2	S1	S3	106.843

Number	Element	Mulliken
1	S	-0.028
2	S	-0.167
3	S	-0.167
4	H	0.181
5	H	0.181

	x	y	z	Total
	0.000	0.000	-0.596	0.596
CHELPG
AIM
ESP

	x	y	z
x	7.406	-0.552	0.000
y	-0.552	12.615	0.000
z	0.000	0.000	8.423