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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	-1194.386863
Energy at 298.15K	-1194.389247
HF Energy	-1193.812244
Nuclear repulsion energy	195.297678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2697	2539	0.33
2	A	896	843	0.04
3	A	503	473	0.29
4	A	307	289	19.60
5	A	208	196	0.00
6	B	2696	2538	1.60
7	B	885	833	8.24
8	B	508	478	16.84
9	B	330	310	14.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.850
S2	0.000	1.661	-0.389
S3	0.000	-1.661	-0.389
H4	-1.327	1.752	-0.570
H5	1.327	-1.752	-0.570

	S1	S2	S3	H4	H5
S1		2.0729	2.0729	2.6169	2.6169
S2	2.0729		3.3229	1.3424	3.6668
S3	2.0729	3.3229		3.6668	1.3424
H4	2.6169	1.3424	3.6668		4.3958
H5	2.6169	3.6668	1.3424	4.3958

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD/cc-pVTZ

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	-1194.386679
Energy at 298.15K	-1194.389074
HF Energy	-1193.811972
Nuclear repulsion energy	195.332279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2692	2533	3.67
2	A'	899	846	3.67
3	A'	503	473	0.31
4	A'	331	311	15.11
5	A'	209	197	0.05
6	A"	2694	2535	0.27
7	A"	887	835	5.49
8	A"	509	479	18.15
9	A"	313	295	8.89

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.848	0.000
S2	-0.053	-0.392	1.660
S3	-0.053	-0.392	-1.660
H4	1.277	-0.515	1.792
H5	1.277	-0.515	-1.792

	S1	S2	S3	H4	H5
S1		2.0725	2.0725	2.6153	2.6153
S2	2.0725		3.3206	1.3428	3.7017
S3	2.0725	3.3206		3.7017	1.3428
H4	2.6153	1.3428	3.7017		3.5835
H5	2.6153	3.7017	1.3428	3.5835

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.736		S1	S3	H5	97.736
S2	S1	S3	106.550

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.654		S1	S3	H5	97.654
S2	S1	S3	106.467