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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	-1195.772467
Energy at 298.15K	-1195.774874
HF Energy	-1195.772467
Nuclear repulsion energy	194.675435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2696	2557	1.32
2	A	908	861	0.96
3	A	498	472	0.86
4	A	335	318	32.94
5	A	209	198	0.10
6	B	2696	2556	22.60
7	B	894	848	15.15
8	B	486	461	31.09
9	B	361	342	23.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.831
S2	0.000	1.682	-0.379
S3	0.000	-1.682	-0.379
H4	-1.329	1.797	-0.580
H5	1.329	-1.797	-0.580

	S1	S2	S3	H4	H5
S1		2.0716	2.0716	2.6432	2.6432
S2	2.0716		3.3635	1.3493	3.7294
S3	2.0716	3.3635		3.7294	1.3493
H4	2.6432	1.3493	3.7294		4.4702
H5	2.6432	3.7294	1.3493	4.4702

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/6-31G*

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	-1195.771987
Energy at 298.15K	-1195.774371
HF Energy	-1195.771987
Nuclear repulsion energy	194.709163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2685	2546	29.00
2	A'	908	861	7.31
3	A'	498	472	0.82
4	A'	347	329	24.56
5	A'	209	199	0.27
6	A"	2686	2547	2.97
7	A"	898	851	10.69
8	A"	488	463	35.48
9	A"	325	308	11.69

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.827	0.000
S2	-0.053	-0.382	1.681
S3	-0.053	-0.382	-1.681
H4	1.280	-0.513	1.846
H5	1.280	-0.513	-1.846

	S1	S2	S3	H4	H5
S1		2.0708	2.0708	2.6426	2.6426
S2	2.0708		3.3624	1.3500	3.7732
S3	2.0708	3.3624		3.7732	1.3500
H4	2.6426	1.3500	3.7732		3.6921
H5	2.6426	3.7732	1.3500	3.6921

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.998		S1	S3	H5	98.998
S2	S1	S3	108.544

Number	Element	Mulliken
1	S	-0.051
2	S	-0.115
3	S	-0.115
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.000	0.000	-0.717	0.717
CHELPG
AIM
ESP

	x	y	z
x	5.402	-0.687	0.000
y	-0.687	11.035	0.000
z	0.000	0.000	5.831