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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	-1188.562436
Energy at 298.15K	-1188.564834
HF Energy	-1188.149662
Nuclear repulsion energy	195.518478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2682	2577	1.00
2	A	939	903	0.62
3	A	487	468	0.88
4	A	318	305	29.76
5	A	214	205	0.00
6	B	2682	2577	17.16
7	B	928	892	12.80
8	B	486	467	15.72
9	B	349	336	21.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.660	-0.387
S3	0.000	-1.660	-0.387
H4	-1.328	1.755	-0.595
H5	1.328	-1.755	-0.595

	S1	S2	S3	H4	H5
S1		2.0687	2.0687	2.6316	2.6316
S2	2.0687		3.3192	1.3475	3.6693
S3	2.0687	3.3192		3.6693	1.3475
H4	2.6316	1.3475	3.6693		4.4010
H5	2.6316	3.6693	1.3475	4.4010

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD/3-21G*

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	-1188.561984
Energy at 298.15K	-1188.564392
HF Energy	-1188.149136
Nuclear repulsion energy	195.531391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2674	2570	23.05
2	A'	943	906	7.73
3	A'	487	469	0.81
4	A'	347	334	22.11
5	A'	215	207	0.20
6	A"	2676	2572	1.58
7	A"	933	896	8.57
8	A"	487	468	18.19
9	A"	323	310	11.77

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.845	0.000
S2	-0.053	-0.389	1.659
S3	-0.053	-0.389	-1.659
H4	1.280	-0.529	1.805
H5	1.280	-0.529	-1.805

	S1	S2	S3	H4	H5
S1		2.0681	2.0681	2.6314	2.6314
S2	2.0681		3.3185	1.3481	3.7148
S3	2.0681	3.3185		3.7148	1.3481
H4	2.6314	1.3481	3.7148		3.6108
H5	2.6314	3.7148	1.3481	3.6108

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.560		S1	S3	H5	98.560
S2	S1	S3	106.684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.556		S1	S3	H5	98.556
S2	S1	S3	106.702