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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	-1190.089568
Energy at 298.15K	-1190.092041
HF Energy	-1190.089568
Nuclear repulsion energy	196.155740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2711	2568	0.57
2	A	955	904	1.55
3	A	489	463	0.38
4	A	343	325	31.03
5	A	209	198	0.00
6	B	2711	2568	5.17
7	B	934	885	10.42
8	B	471	447	27.63
9	B	406	385	21.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.849
S2	0.000	1.652	-0.387
S3	0.000	-1.652	-0.387
H4	-1.324	1.732	-0.607
H5	1.324	-1.732	-0.607

	S1	S2	S3	H4	H5
S1		2.0631	2.0631	2.6218	2.6218
S2	2.0631		3.3040	1.3446	3.6404
S3	2.0631	3.3040		3.6404	1.3446
H4	2.6218	1.3446	3.6404		4.3601
H5	2.6218	3.6404	1.3446	4.3601

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/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	-1190.089008
Energy at 298.15K
HF Energy	-1190.089008
Nuclear repulsion energy	196.182055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2568	2432	6.77
2	A'	948	898	8.36
3	A'	488	462	0.64
4	A'	213	201	1.73
5	A'	86	82	21.75
6	A"	2569	2434	0.30
7	A"	940	890	7.48
8	A"	472	447	25.00
9	A"	150i	142i	14.03

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.845	0.000
S2	-0.053	-0.390	1.652
S3	-0.053	-0.390	-1.652
H4	1.276	-0.525	1.797
H5	1.276	-0.525	-1.797

	S1	S2	S3	H4	H5
S1		2.0620	2.0620	2.6214	2.6214
S2	2.0620		3.3036	1.3443	3.6985
S3	2.0620	3.3036		3.6985	1.3443
H4	2.6214	1.3443	3.6985		3.5935
H5	2.6214	3.6985	1.3443	3.5935

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.393		S1	S3	H5	98.393
S2	S1	S3	106.401

Number	Element	Mulliken
1	S	-0.048
2	S	-0.135
3	S	-0.135
4	H	0.159
5	H	0.159

	x	y	z	Total
	0.000	0.000	-0.717	0.717
CHELPG
AIM
ESP

	x	y	z
x	5.116	-0.683	0.000
y	-0.683	10.195	0.000
z	0.000	0.000	5.457