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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	-1195.897668
Energy at 298.15K	-1195.900010
HF Energy	-1195.897668
Nuclear repulsion energy	194.699269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2631	2540	0.57
2	A	877	847	0.13
3	A	478	462	0.17
4	A	324	312	18.94
5	A	204	197	0.00
6	B	2630	2539	3.13
7	B	864	834	9.06
8	B	458	442	28.94
9	B	343	331	13.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.830
S2	0.000	1.682	-0.380
S3	0.000	-1.682	-0.380
H4	-1.330	1.796	-0.564
H5	1.330	-1.796	-0.564

	S1	S2	S3	H4	H5
S1		2.0720	2.0720	2.6336	2.6336
S2	2.0720		3.3635	1.3472	3.7276
S3	2.0720	3.3635		3.7276	1.3472
H4	2.6336	1.3472	3.7276		4.4691
H5	2.6336	3.7276	1.3472	4.4691

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/cc-pV(T+d)Z

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	-1195.897512
Energy at 298.15K	-1195.899861
HF Energy	-1195.897512
Nuclear repulsion energy	194.748696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2624	2533	5.46
2	A'	879	848	2.07
3	A'	479	462	0.25
4	A'	341	329	14.40
5	A'	204	197	0.03
6	A"	2626	2535	0.69
7	A"	866	836	7.43
8	A"	459	443	32.26
9	A"	329	318	6.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.829	0.000
S2	-0.053	-0.383	1.680
S3	-0.053	-0.383	-1.680
H4	1.280	-0.502	1.839
H5	1.280	-0.502	-1.839

	S1	S2	S3	H4	H5
S1		2.0715	2.0715	2.6322	2.6322
S2	2.0715		3.3602	1.3476	3.7649
S3	2.0715	3.3602		3.7649	1.3476
H4	2.6322	1.3476	3.7649		3.6779
H5	2.6322	3.7649	1.3476	3.6779

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.529		S1	S3	H5	98.529
S2	S1	S3	108.515

Number	Element	Mulliken
1	S	-0.037
2	S	-0.077
3	S	-0.077
4	H	0.095
5	H	0.095

	x	y	z	Total
	0.000	0.000	-0.547	0.547
CHELPG
AIM
ESP

	x	y	z
x	6.511	-0.686	0.000
y	-0.686	12.437	0.000
z	0.000	0.000	7.053