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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	-1190.292942
Energy at 298.15K	-1190.295416
HF Energy	-1190.292942
Nuclear repulsion energy	196.268069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2704	2582	0.98
2	A	909	868	0.42
3	A	494	472	1.28
4	A	373	357	32.18
5	A	212	202	0.11
6	B	2704	2582	11.33
7	B	901	860	15.33
8	B	473	452	23.80
9	B	383	365	27.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.833
S2	0.000	1.661	-0.380
S3	0.000	-1.661	-0.380
H4	-1.326	1.762	-0.589
H5	1.326	-1.762	-0.589

	S1	S2	S3	H4	H5
S1		2.0566	2.0566	2.6239	2.6239
S2	2.0566		3.3223	1.3466	3.6769
S3	2.0566	3.3223		3.6769	1.3466
H4	2.6239	1.3466	3.6769		4.4105
H5	2.6239	3.6769	1.3466	4.4105

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B1B95/3-21G*

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	-1190.292458
Energy at 298.15K	-1190.294758
HF Energy	-1190.292458
Nuclear repulsion energy	196.306656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2678	2557	16.09
2	A'	907	866	6.85
3	A'	495	473	0.76
4	A'	315	301	23.71
5	A'	213	203	0.17
6	A"	2679	2558	2.00
7	A"	895	855	10.41
8	A"	473	452	32.82
9	A"	285	272	11.08

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.829	0.000
S2	-0.053	-0.383	1.660
S3	-0.053	-0.383	-1.660
H4	1.278	-0.512	1.821
H5	1.278	-0.512	-1.821

	S1	S2	S3	H4	H5
S1		2.0556	2.0556	2.6247	2.6247
S2	2.0556		3.3208	1.3473	3.7297
S3	2.0556	3.3208		3.7297	1.3473
H4	2.6247	1.3473	3.7297		3.6422
H5	2.6247	3.7297	1.3473	3.6422

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.741		S1	S3	H5	98.741
S2	S1	S3	107.742

Number	Element	Mulliken
1	S	-0.050
2	S	-0.138
3	S	-0.138
4	H	0.163
5	H	0.163

	x	y	z	Total
	0.000	0.000	-0.716	0.716
CHELPG
AIM
ESP

	x	y	z
x	5.157	-0.704	0.000
y	-0.704	10.372	0.000
z	0.000	0.000	5.365