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	hartrees
Energy at 0K	-653.937351
Energy at 298.15K	-653.946976
HF Energy	-653.306104
Nuclear repulsion energy	298.069045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3563	3389	0.49
2	A	3556	3383	40.90
3	A	3518	3346	1.06
4	A	3472	3303	77.20
5	A	3444	3276	0.33
6	A	3413	3247	0.73
7	A	1771	1685	24.34
8	A	1760	1674	16.55
9	A	1562	1486	140.07
10	A	1529	1455	148.09
11	A	1373	1306	117.32
12	A	1342	1277	1.34
13	A	1315	1251	1.16
14	A	1270	1208	166.43
15	A	1158	1102	105.00
16	A	1077	1024	75.12
17	A	898	854	127.03
18	A	778	740	18.18
19	A	756	719	133.98
20	A	742	706	135.78
21	A	655	623	1.56
22	A	587	558	25.77
23	A	509	484	98.40
24	A	475	452	1.59
25	A	352	335	94.24
26	A	298	283	9.33
27	A	243	231	9.92
28	A	203	193	62.79
29	A	154	146	2.70
30	A	65	62	24.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	-0.226	-0.001
S2	-1.279	-1.323	0.001
N3	-0.102	1.133	-0.001
N4	-1.371	1.799	0.000
N5	1.288	-0.681	-0.005
N6	2.389	0.263	0.003
H7	2.952	0.137	0.848
H8	2.959	0.140	-0.838
H9	-1.480	2.353	0.850
H10	-1.479	2.359	-0.846
H11	0.790	1.631	-0.001
H12	1.433	-1.687	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6673	1.3611	2.4323	1.3882	2.4615	3.1155	3.1196	3.0814	3.0839	2.0274	2.0628
S2	1.6673		2.7239	3.1239	2.6455	3.9957	4.5548	4.5612	3.7783	3.7837	3.6069	2.7355
N3	1.3611	2.7239		1.4335	2.2852	2.6385	3.3225	3.3254	2.0279	2.0277	1.0216	3.2103
N4	2.4323	3.1239	1.4335		3.6361	4.0620	4.7087	4.7129	1.0201	1.0201	2.1680	4.4735
N5	1.3882	2.6455	2.2852	3.6361		1.4502	2.0410	2.0401	4.1948	4.1954	2.3651	1.0160
N6	2.4615	3.9957	2.6385	4.0620	1.4502		1.0235	1.0234	4.4786	4.4803	2.1045	2.1711
H7	3.1155	4.5548	3.3225	4.7087	2.0410	1.0235		1.6861	4.9553	5.2381	2.7617	2.5192
H8	3.1196	4.5612	3.3254	4.7129	2.0401	1.0234	1.6861		5.2401	4.9622	2.7625	2.5245
H9	3.0814	3.7783	2.0279	1.0201	4.1948	4.4786	4.9553	5.2401		1.6958	2.5298	5.0517
H10	3.0839	3.7837	2.0277	1.0201	4.1954	4.4803	5.2381	4.9622	1.6958		2.5281	5.0560
H11	2.0274	3.6069	1.0216	2.1680	2.3651	2.1045	2.7617	2.7625	2.5298	2.5281		3.3794
H12	2.0628	2.7355	3.2103	4.4735	1.0160	2.1711	2.5192	2.5245	5.0517	5.0560	3.3794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	120.970	C1	N3	H11	115.884
C1	N5	N6	120.259	C1	N5	H12	117.347
S2	C1	N3	127.886	S2	C1	N5	119.675
N3	C1	N5	112.439	N3	N4	H9	110.340
N3	N4	H10	110.326	N4	N3	H11	123.146
N5	N6	H7	109.996	N5	N6	H8	109.929
N6	N5	H12	122.386	H7	N6	H8	110.924
H9	N4	H10	112.440

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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