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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	-1195.986375
Energy at 298.15K	-1195.988974
HF Energy	-1195.986375
Nuclear repulsion energy	197.386929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2675	2675	0.45
2	A	876	876	0.06
3	A	510	510	0.17
4	A	318	318	17.51
5	A	209	209	0.00
6	B	2673	2673	0.37
7	B	863	863	11.72
8	B	497	497	25.04
9	B	332	332	12.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.823
S2	0.000	1.654	-0.377
S3	0.000	-1.654	-0.377
H4	-1.326	1.768	-0.551
H5	1.326	-1.768	-0.551

	S1	S2	S3	H4	H5
S1		2.0436	2.0436	2.6030	2.6030
S2	2.0436		3.3074	1.3423	3.6741
S3	2.0436	3.3074		3.6741	1.3423
H4	2.6030	1.3423	3.6741		4.4206
H5	2.6030	3.6741	1.3423	4.4206

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B1B95/aug-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	-1195.986333
Energy at 298.15K	-1195.988906
HF Energy	-1195.986333
Nuclear repulsion energy	197.493934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2667	2667	1.43
2	A'	878	878	3.05
3	A'	510	510	0.20
4	A'	319	319	13.25
5	A'	209	209	0.04
6	A"	2669	2669	0.31
7	A"	865	865	8.64
8	A"	499	499	27.51
9	A"	307	307	6.80

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.822	0.000
S2	-0.053	-0.380	1.652
S3	-0.053	-0.380	-1.652
H4	1.275	-0.492	1.811
H5	1.275	-0.492	-1.811

	S1	S2	S3	H4	H5
S1		2.0425	2.0425	2.6016	2.6016
S2	2.0425		3.3032	1.3426	3.7099
S3	2.0425	3.3032		3.7099	1.3426
H4	2.6016	1.3426	3.7099		3.6211
H5	2.6016	3.7099	1.3426	3.6211

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.356		S1	S3	H5	98.356
S2	S1	S3	108.036

Number	Element	Mulliken
1	S	-0.025
2	S	-0.185
3	S	-0.185
4	H	0.197
5	H	0.197

	x	y	z	Total
	0.000	0.000	-0.530	0.530
CHELPG
AIM
ESP

	x	y	z
x	7.674	-0.654	0.000
y	-0.654	13.539	0.000
z	0.000	0.000	8.617