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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	-1195.781012
Energy at 298.15K	-1195.783400
HF Energy	-1195.781012
Nuclear repulsion energy	194.597182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2694	2564	0.61
2	A	890	847	0.80
3	A	495	471	0.53
4	A	327	311	31.99
5	A	207	197	0.04
6	B	2693	2563	7.83
7	B	877	835	15.60
8	B	484	460	32.89
9	B	354	337	23.34

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.831
S2	0.000	1.683	-0.380
S3	0.000	-1.683	-0.380
H4	-1.329	1.794	-0.574
H5	1.329	-1.794	-0.574

	S1	S2	S3	H4	H5
S1		2.0730	2.0730	2.6385	2.6385
S2	2.0730		3.3651	1.3483	3.7272
S3	2.0730	3.3651		3.7272	1.3483
H4	2.6385	1.3483	3.7272		4.4659
H5	2.6385	3.7272	1.3483	4.4659

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/6-31+G**

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	-1195.780575
Energy at 298.15K	-1195.782941
HF Energy	-1195.780575
Nuclear repulsion energy	194.631212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2684	2555	12.87
2	A'	890	847	7.08
3	A'	495	471	0.48
4	A'	339	323	25.29
5	A'	208	198	0.21
6	A"	2686	2556	0.62
7	A"	880	838	9.94
8	A"	485	462	37.20
9	A"	318	302	12.19

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.828	0.000
S2	-0.053	-0.382	1.682
S3	-0.053	-0.382	-1.682
H4	1.280	-0.508	1.843
H5	1.280	-0.508	-1.843

	S1	S2	S3	H4	H5
S1		2.0723	2.0723	2.6381	2.6381
S2	2.0723		3.3633	1.3488	3.7704
S3	2.0723	3.3633		3.7704	1.3488
H4	2.6381	1.3488	3.7704		3.6859
H5	2.6381	3.7704	1.3488	3.6859

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.710		S1	S3	H5	98.710
S2	S1	S3	108.518

Number	Element	Mulliken
1	S	-0.038
2	S	-0.079
3	S	-0.079
4	H	0.098
5	H	0.098

	x	y	z	Total
	0.000	0.000	-0.691	0.691
CHELPG
AIM
ESP

	x	y	z
x	6.238	-0.711	0.000
y	-0.711	12.034	0.000
z	0.000	0.000	7.009