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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	-1195.843553
Energy at 298.15K	-1195.845979
HF Energy	-1195.843553
Nuclear repulsion energy	191.877931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2538	2538	0.82
2	A	834	834	0.15
3	A	444	444	0.02
4	A	321	321	14.97
5	A	190	190	0.00
6	B	2536	2536	2.92
7	B	819	819	10.11
8	B	406	406	37.53
9	B	336	336	10.55

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.832
S2	0.000	1.715	-0.381
S3	0.000	-1.715	-0.381
H4	-1.341	1.838	-0.557
H5	1.341	-1.838	-0.557

	S1	S2	S3	H4	H5
S1		2.1004	2.1004	2.6657	2.6657
S2	2.1004		3.4301	1.3584	3.8023
S3	2.1004	3.4301		3.8023	1.3584
H4	2.6657	1.3584	3.8023		4.5514
H5	2.6657	3.8023	1.3584	4.5514

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: BLYP/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	-1195.843497
Energy at 298.15K	-1195.845942
HF Energy	-1195.843497
Nuclear repulsion energy	192.001789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2530	2530	5.12
2	A'	835	835	1.29
3	A'	445	445	0.09
4	A'	338	338	11.29
5	A'	190	190	0.02
6	A"	2532	2532	0.71
7	A"	823	823	8.70
8	A"	409	409	42.91
9	A"	331	331	2.96

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.829	0.000
S2	-0.054	-0.384	1.713
S3	-0.054	-0.384	-1.713
H4	1.290	-0.495	1.882
H5	1.290	-0.495	-1.882

	S1	S2	S3	H4	H5
S1		2.0988	2.0988	2.6647	2.6647
S2	2.0988		3.4259	1.3590	3.8395
S3	2.0988	3.4259		3.8395	1.3590
H4	2.6647	1.3590	3.8395		3.7639
H5	2.6647	3.8395	1.3590	3.7639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.561		S1	S3	H5	98.561
S2	S1	S3	109.480

Number	Element	Mulliken
1	S	-0.012
2	S	-0.088
3	S	-0.088
4	H	0.094
5	H	0.094

	x	y	z	Total
	0.000	0.000	-0.489	0.489
CHELPG
AIM
ESP

	x	y	z
x	8.195	-0.753	0.000
y	-0.753	15.264	0.000
z	0.000	0.000	9.221