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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	-1189.866678
Energy at 298.15K	-1189.868647
HF Energy	-1189.866678
Nuclear repulsion energy	178.947966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2450	2364	0.05
2	A	797	769	0.06
3	A	408	394	0.99
4	A	275	265	41.91
5	A	151	146	0.03
6	B	2451	2365	38.43
7	B	794	766	2.47
8	B	394	380	24.19
9	B	295	285	26.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.954
S2	0.000	1.809	-0.438
S3	0.000	-1.809	-0.438
H4	-1.365	1.855	-0.619
H5	1.365	-1.855	-0.619

	S1	S2	S3	H4	H5
S1		2.2826	2.2826	2.7895	2.7895
S2	2.2826		3.6171	1.3781	3.9143
S3	2.2826	3.6171		3.9143	1.3781
H4	2.7895	1.3781	3.9143		4.6075
H5	2.7895	3.9143	1.3781	4.6075

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/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	-1189.865594
Energy at 298.15K	-1189.867521
HF Energy	-1189.865594
Nuclear repulsion energy	178.754946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2438	2352	50.84
2	A'	796	768	3.63
3	A'	407	393	0.76
4	A'	285	275	31.35
5	A'	152	147	0.14
6	A"	2437	2351	0.11
7	A"	792	765	0.53
8	A"	395	381	28.41
9	A"	252	243	12.17

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.946	0.000
S2	-0.055	-0.440	1.814
S3	-0.055	-0.440	-1.814
H4	1.317	-0.532	1.932
H5	1.317	-0.532	-1.932

	S1	S2	S3	H4	H5
S1		2.2828	2.2828	2.7926	2.7926
S2	2.2828		3.6272	1.3797	3.9894
S3	2.2828	3.6272		3.9894	1.3797
H4	2.7926	1.3797	3.9894		3.8630
H5	2.7926	3.9894	1.3797	3.8630

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.132		S1	S3	H5	96.132
S2	S1	S3	104.803

Number	Element	Mulliken
1	S	-0.041
2	S	-0.090
3	S	-0.090
4	H	0.110
5	H	0.110

	x	y	z	Total
	0.000	0.000	-0.624	0.624
CHELPG
AIM
ESP

	x	y	z
x	5.152	-0.831	0.000
y	-0.831	12.861	0.000
z	0.000	0.000	5.929