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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	-1195.785522
Energy at 298.15K	-1195.787851
HF Energy	-1195.785522
Nuclear repulsion energy	196.281788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2692	2572	0.18
2	A	905	865	0.02
3	A	501	478	0.20
4	A	284	272	18.16
5	A	200	191	0.16
6	B	2690	2571	0.13
7	B	890	850	8.58
8	B	496	474	22.00
9	B	321	307	13.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.845
S2	0.000	1.653	-0.386
S3	0.000	-1.653	-0.386
H4	-1.327	1.745	-0.573
H5	1.327	-1.745	-0.573

	S1	S2	S3	H4	H5
S1		2.0611	2.0611	2.6105	2.6105
S2	2.0611		3.3060	1.3433	3.6525
S3	2.0611	3.3060		3.6525	1.3433
H4	2.6105	1.3433	3.6525		4.3841
H5	2.6105	3.6525	1.3433	4.3841

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/aug-cc-pVTZ

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	-1195.785431
Energy at 298.15K	-1195.787662
HF Energy	-1195.785431
Nuclear repulsion energy	196.325327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2655	2538	0.28
2	A'	899	859	3.86
3	A'	501	478	0.26
4	A'	273	261	12.87
5	A'	201	192	0.14
6	A"	2658	2540	0.00
7	A"	889	850	6.02
8	A"	497	475	23.14
9	A"	255	244	7.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.842	0.000
S2	-0.053	-0.390	1.652
S3	-0.053	-0.390	-1.652
H4	1.277	-0.487	1.805
H5	1.277	-0.487	-1.805

	S1	S2	S3	H4	H5
S1		2.0606	2.0606	2.6064	2.6064
S2	2.0606		3.3031	1.3428	3.7050
S3	2.0606	3.3031		3.7050	1.3428
H4	2.6064	1.3428	3.7050		3.6100
H5	2.6064	3.7050	1.3428	3.6100

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.916		S1	S3	H5	97.916
S2	S1	S3	106.648

Number	Element	Mulliken
1	S	-0.031
2	S	-0.194
3	S	-0.194
4	H	0.209
5	H	0.209

	x	y	z	Total
	0.000	0.000	-0.535	0.535
CHELPG
AIM
ESP

	x	y	z
x	7.748	-0.614	0.000
y	-0.614	13.535	0.000
z	0.000	0.000	8.806