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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	-1193.749620
Energy at 298.15K	-1193.751592
HF Energy	-1193.567250
Nuclear repulsion energy	179.849543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2505	2350	0.31
2	A	820	769	0.00
3	A	405	380	1.21
4	A	258	242	41.94
5	A	165	155	0.03
6	B	2503	2347	65.43
7	B	815	764	5.92
8	B	413	388	8.98
9	B	279	261	26.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.945
S2	0.000	1.801	-0.432
S3	0.000	-1.801	-0.432
H4	-1.361	1.864	-0.647
H5	1.361	-1.864	-0.647

	S1	S2	S3	H4	H5
S1		2.2675	2.2675	2.8039	2.8039
S2	2.2675		3.6024	1.3791	3.9159
S3	2.2675	3.6024		3.9159	1.3791
H4	2.8039	1.3791	3.9159		4.6164
H5	2.8039	3.9159	1.3791	4.6164

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CISD/6-31G

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	-1193.748595
Energy at 298.15K	-1193.750550
HF Energy	-1193.566017
Nuclear repulsion energy	179.703849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2495	2340	80.54
2	A'	819	768	6.59
3	A'	404	379	0.91
4	A'	279	262	32.36
5	A'	167	157	0.27
6	A"	2491	2336	0.21
7	A"	819	768	1.81
8	A"	415	389	10.61
9	A"	241	226	14.72

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.938	0.000
S2	-0.055	-0.435	1.804
S3	-0.055	-0.435	-1.804
H4	1.314	-0.546	1.950
H5	1.314	-0.546	-1.950

	S1	S2	S3	H4	H5
S1		2.2674	2.2674	2.8062	2.8062
S2	2.2674		3.6089	1.3805	3.9973
S3	2.2674	3.6089		3.9973	1.3805
H4	2.8062	1.3805	3.9973		3.8995
H5	2.8062	3.9973	1.3805	3.8995

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.520		S1	S3	H5	97.520
S2	S1	S3	105.186

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.601		S1	S3	H5	97.601
S2	S1	S3	105.469