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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	-1188.022943
Energy at 298.15K	-1188.024766
HF Energy	-1187.807652
Nuclear repulsion energy	176.096977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2353	2280	0.15
2	A	778	754	0.14
3	A	376	365	1.16
4	A	245	238	36.71
5	A	143	139	0.22
6	B	2354	2282	49.14
7	B	777	753	2.60
8	B	384	372	6.97
9	B	264	255	25.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.993
S2	0.000	1.824	-0.456
S3	0.000	-1.824	-0.456
H4	-1.372	1.848	-0.644
H5	1.372	-1.848	-0.644

	S1	S2	S3	H4	H5
S1		2.3296	2.3296	2.8242	2.8242
S2	2.3296		3.6476	1.3846	3.9243
S3	2.3296	3.6476		3.9243	1.3846
H4	2.8242	1.3846	3.9243		4.6032
H5	2.8242	3.9243	1.3846	4.6032

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD/3-21G

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	-1188.021934
Energy at 298.15K	-1188.023745
HF Energy	-1187.806304
Nuclear repulsion energy	175.880547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2338	2266	62.20
2	A'	781	757	3.83
3	A'	375	364	0.82
4	A'	266	258	28.38
5	A'	146	141	0.09
6	A"	2337	2265	0.03
7	A"	779	755	0.39
8	A"	385	373	8.95
9	A"	230	223	13.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.984	0.000
S2	-0.055	-0.457	1.830
S3	-0.055	-0.457	-1.830
H4	1.324	-0.551	1.932
H5	1.324	-0.551	-1.932

	S1	S2	S3	H4	H5
S1		2.3295	2.3295	2.8272	2.8272
S2	2.3295		3.6603	1.3866	4.0086
S3	2.3295	3.6603		4.0086	1.3866
H4	2.8272	1.3866	4.0086		3.8647
H5	2.8272	4.0086	1.3866	3.8647

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.623		S1	S3	H5	95.623
S2	S1	S3	103.050

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.719		S1	S3	H5	95.719
S2	S1	S3	103.561