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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	-1195.353881
Energy at 298.15K	-1195.356284
HF Energy	-1195.353881
Nuclear repulsion energy	194.651760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2691	2568	0.77
2	A	894	853	0.83
3	A	497	474	0.84
4	A	334	318	32.24
5	A	208	199	0.10
6	B	2690	2567	11.93
7	B	879	839	14.89
8	B	484	462	31.88
9	B	359	343	23.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.830
S2	0.000	1.682	-0.379
S3	0.000	-1.682	-0.379
H4	-1.331	1.795	-0.577
H5	1.331	-1.795	-0.577

	S1	S2	S3	H4	H5
S1		2.0719	2.0719	2.6410	2.6410
S2	2.0719		3.3644	1.3500	3.7287
S3	2.0719	3.3644		3.7287	1.3500
H4	2.6410	1.3500	3.7287		4.4694
H5	2.6410	3.7287	1.3500	4.4694

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HSEh1PBE/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	-1195.353435
Energy at 298.15K	-1195.355805
HF Energy	-1195.353435
Nuclear repulsion energy	194.661883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2678	2556	17.59
2	A'	893	852	7.37
3	A'	497	474	0.81
4	A'	341	325	23.98
5	A'	209	199	0.24
6	A"	2680	2557	1.02
7	A"	882	842	10.18
8	A"	485	463	36.13
9	A"	320	305	11.53

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	1.281	-0.511	1.843
H5	1.281	-0.511	-1.843

	S1	S2	S3	H4	H5
S1		2.0714	2.0714	2.6402	2.6402
S2	2.0714		3.3633	1.3505	3.7713
S3	2.0714	3.3633		3.7713	1.3505
H4	2.6402	1.3505	3.7713		3.6865
H5	2.6402	3.7713	1.3505	3.6865

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.842		S1	S3	H5	98.842
S2	S1	S3	108.568

Number	Element	Mulliken
1	S	-0.057
2	S	-0.080
3	S	-0.080
4	H	0.108
5	H	0.108

	x	y	z	Total
	0.000	0.000	-0.716	0.716
CHELPG
AIM
ESP

	x	y	z
x	5.446	-0.701	0.000
y	-0.701	11.101	0.000
z	0.000	0.000	5.863