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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	-1194.423748
Energy at 298.15K	-1194.417998
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	2905	2738	1.53
2	A	1012	953	0.78
3	A	538	507	0.93
4	A	317	299	32.92
5	A	228	214	0.02
6	B	2905	2737	17.47
7	B	1001	943	19.00
8	B	563	530	10.57
9	B	350	329	24.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.839
S2	0.000	1.667	-0.383
S3	0.000	-1.667	-0.383
H4	-1.324	1.776	-0.593
H5	1.324	-1.776	-0.593

	S1	S2	S3	H4	H5
S1		2.0672	2.0672	2.6374	2.6374
S2	2.0672		3.3350	1.3447	3.6947
S3	2.0672	3.3350		3.6947	1.3447
H4	2.6374	1.3447	3.6947		4.4294
H5	2.6374	3.6947	1.3447	4.4294

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: G2

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	-1194.423703
Energy at 298.15K	-1194.426467
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'	231	217	0.23
2	A'	350	329	25.43
3	A'	537	506	0.73
4	A'	1014	955	12.99
5	A'	2899	2732	22.98
6	A"	316	298	14.52
7	A"	564	531	11.77
8	A"	1006	948	10.37
9	A"	2900	2733	3.92

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.836	0.000
S2	-0.053	-0.385	1.667
S3	-0.053	-0.385	-1.667
H4	1.275	-0.527	1.826
H5	1.275	-0.527	-1.826

	S1	S2	S3	H4	H5
S1		2.0664	2.0664	2.6374	2.6374
S2	2.0664		3.3341	1.3454	3.7397
S3	2.0664	3.3341		3.7397	1.3454
H4	2.6374	1.3454	3.7397		3.6516
H5	2.6374	3.7397	1.3454	3.6516

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