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	hartrees
Energy at 0K	-658.652184
Energy at 298.15K
Nuclear repulsion energy	295.865429

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	-0.187	0.001
S2	1.332	-1.281	0.000
N3	0.077	1.176	0.002
N4	1.310	1.890	-0.002
N5	-1.323	-0.681	-0.000
N6	-2.443	0.192	-0.000
H7	-3.000	0.144	-0.858
H8	-3.000	0.145	0.857
H9	1.855	1.630	-0.836
H10	1.853	1.641	0.837
H11	-0.781	1.729	-0.001
H12	-1.423	-1.698	-0.001

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7444	1.3670	2.4706	1.3867	2.4456	3.1122	3.1113	2.7468	2.7531	2.0589	2.0569
S2	1.7444		2.7587	3.1716	2.7211	4.0519	4.6401	4.6399	3.0739	3.0847	3.6773	2.7857
N3	1.3670	2.7587		1.4247	2.3259	2.7058	3.3580	3.3561	2.0170	2.0171	1.0208	3.2419
N4	2.4706	3.1716	1.4247		3.6803	4.1196	4.7289	4.7284	1.0301	1.0300	2.0969	4.5105
N5	1.3867	2.7211	2.3259	3.6803		1.4205	2.0568	2.0569	4.0174	4.0229	2.4705	1.0215
N6	2.4456	4.0519	2.7058	4.1196	1.4205		1.0236	1.0236	4.6089	4.6111	2.2642	2.1476
H7	3.1122	4.6401	3.3580	4.7289	2.0568	1.0236		1.7152	5.0778	5.3547	2.8589	2.5720
H8	3.1113	4.6399	3.3561	4.7284	2.0569	1.0236	1.7152		5.3518	5.0784	2.8583	2.5728
H9	2.7468	3.0739	2.0170	1.0301	4.0174	4.6089	5.0778	5.3518		1.6734	2.7666	4.7454
H10	2.7531	3.0847	2.0171	1.0300	4.0229	4.6111	5.3547	5.0784	1.6734		2.7655	4.7526
H11	2.0589	3.6773	1.0208	2.0969	2.4705	2.2642	2.8589	2.8583	2.7666	2.7655		3.4866
H12	2.0569	2.7857	3.2419	4.5105	1.0215	2.1476	2.5720	2.5728	4.7454	4.7526	3.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.481	C1	N3	H11	118.419
C1	N5	N6	121.188	C1	N5	H12	116.512
S2	C1	N3	124.461	S2	C1	N5	120.272
N3	C1	N5	115.267	N3	N4	H9	109.450
N3	N4	H10	109.464	N4	N3	H11	117.100
N5	N6	H7	113.613	N5	N6	H8	113.618
N6	N5	H12	122.300	H7	N6	H8	113.822
H9	N4	H10	108.647

Number	Element	Mulliken
1	C	0.222
2	S	-0.170
3	N	-0.467
4	N	-0.459
5	N	-0.464
6	N	-0.505
7	H	0.303
8	H	0.303
9	H	0.296
10	H	0.296
11	H	0.334
12	H	0.313

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)

using model chemistry: BLYP/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-5.132	1.159	0.005	5.262
CHELPG
AIM
ESP

<r²>	226.631
(<r²>)^1/2	15.054

All results from a given calculation for CH6N4S (Carbonothioic dihydrazide)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)