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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	-1194.437348
Energy at 298.15K	-1194.431659
HF Energy	-1193.684646
Nuclear repulsion energy	196.324156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2906	2906	1.53
2	A	1012	1012	0.78
3	A	538	538	0.93
4	A	317	317	32.92
5	A	228	228	0.02
6	B	2905	2905	17.48
7	B	1001	1001	19.00
8	B	563	563	10.57
9	B	349	349	24.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.843
S2	0.000	1.656	-0.384
S3	0.000	-1.656	-0.384
H4	-1.306	1.755	-0.602
H5	1.306	-1.755	-0.602

	S1	S2	S3	H4	H5
S1		2.0610	2.0610	2.6219	2.6219
S2	2.0610		3.3128	1.3283	3.6593
S3	2.0610	3.3128		3.6593	1.3283
H4	2.6219	1.3283	3.6593		4.3753
H5	2.6219	3.6593	1.3283	4.3753

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CBS-Q

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	-1194.437340
Energy at 298.15K	-1194.440104
HF Energy	-1193.684130
Nuclear repulsion energy	196.302626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2899	2899	22.96
2	A'	1014	1014	12.98
3	A'	537	537	0.72
4	A'	350	350	25.43
5	A'	231	231	0.23
6	A"	2900	2900	3.93
7	A"	1006	1006	10.36
8	A"	564	564	11.78
9	A"	316	316	14.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.052	0.839	0.000
S2	-0.052	-0.386	1.656
S3	-0.052	-0.386	-1.656
H4	1.259	-0.532	1.807
H5	1.259	-0.532	-1.807

	S1	S2	S3	H4	H5
S1		2.0607	2.0607	2.6203	2.6203
S2	2.0607		3.3129	1.3278	3.7065
S3	2.0607	3.3129		3.7065	1.3278
H4	2.6203	1.3278	3.7065		3.6148
H5	2.6203	3.7065	1.3278	3.6148

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	99.061		S1	S3	H5	99.061
S2	S1	S3	106.965

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	99.005		S1	S3	H5	99.005
S2	S1	S3	106.994