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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	-1194.096900
Energy at 298.15K	-1194.099340
HF Energy	-1193.692220
Nuclear repulsion energy	195.560235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2802	2618	0.48
2	A	932	871	1.05
3	A	508	475	1.07
4	A	321	300	29.20
5	A	214	200	0.05
6	B	2802	2618	11.11
7	B	916	856	16.79
8	B	513	479	21.64
9	B	354	330	21.14

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.839
S2	0.000	1.667	-0.383
S3	0.000	-1.667	-0.383
H4	-1.315	1.771	-0.580
H5	1.315	-1.771	-0.580

	S1	S2	S3	H4	H5
S1		2.0671	2.0671	2.6234	2.6234
S2	2.0671		3.3341	1.3342	3.6867
S3	2.0671	3.3341		3.6867	1.3342
H4	2.6234	1.3342	3.6867		4.4127
H5	2.6234	3.6867	1.3342	4.4127

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/6-31G**

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	-1194.096525
Energy at 298.15K	-1194.098979
HF Energy	-1193.691744
Nuclear repulsion energy	195.599814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2795	2612	16.85
2	A'	933	871	9.72
3	A'	508	475	0.99
4	A'	353	330	22.00
5	A'	215	201	0.23
6	A"	2797	2614	0.62
7	A"	924	864	11.12
8	A"	514	481	23.54
9	A"	329	308	12.20

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.836	0.000
S2	-0.053	-0.385	1.667
S3	-0.053	-0.385	-1.667
H4	1.267	-0.524	1.813
H5	1.267	-0.524	-1.813

	S1	S2	S3	H4	H5
S1		2.0664	2.0664	2.6230	2.6230
S2	2.0664		3.3330	1.3348	3.7240
S3	2.0664	3.3330		3.7240	1.3348
H4	2.6230	1.3348	3.7240		3.6264
H5	2.6230	3.7240	1.3348	3.6264

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.644		S1	S3	H5	98.644
S2	S1	S3	107.504

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.639		S1	S3	H5	98.639
S2	S1	S3	107.510