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	hartrees
Energy at 0K	-657.733781
Energy at 298.15K	-657.743467
HF Energy	-656.633422
Nuclear repulsion energy	302.473185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3451	9.38
2	A	3638	3436	13.13
3	A	3624	3423	42.20
4	A	3602	3402	89.09
5	A	3547	3350	1.88
6	A	3526	3330	2.98
7	A	1719	1623	63.07
8	A	1699	1604	26.74
9	A	1580	1492	109.28
10	A	1524	1440	184.43
11	A	1398	1321	47.29
12	A	1352	1277	1.85
13	A	1329	1256	45.71
14	A	1309	1237	55.79
15	A	1209	1142	96.57
16	A	1128	1065	33.24
17	A	975	921	141.97
18	A	914	863	132.52
19	A	800	755	10.04
20	A	662	625	8.16
21	A	644	608	40.95
22	A	623	589	45.09
23	A	554	524	104.71
24	A	483	456	2.73
25	A	333	315	39.54
26	A	278	262	22.97
27	A	240	227	5.50
28	A	186	176	11.53
29	A	136	129	18.58
30	A	88	83	39.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.215	-0.037
S2	-1.227	-1.334	0.038
N3	-0.138	1.127	-0.007
N4	-1.387	1.740	0.011
N5	1.295	-0.628	-0.181
N6	2.335	0.284	0.081
H7	2.718	0.126	1.009
H8	3.072	0.127	-0.595
H9	-1.411	2.411	0.769
H10	-1.531	2.236	-0.861
H11	0.718	1.660	-0.093
H12	1.422	-1.602	0.059

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6512	1.3482	2.3887	1.3812	2.4048	2.9457	3.1561	3.0808	2.9976	2.0141	1.9993
S2	1.6512		2.6917	3.0779	2.6285	3.9122	4.3168	4.5849	3.8194	3.6938	3.5728	2.6629
N3	1.3482	2.6917		1.3912	2.2725	2.6138	3.1921	3.4136	1.9671	1.9748	1.0121	3.1441
N4	2.3887	3.0779	1.3912		3.5827	3.9967	4.5220	4.7806	1.0127	1.0138	2.1092	4.3656
N5	1.3812	2.6285	2.2725	3.5827		1.4072	2.0020	1.9747	4.1781	4.0805	2.3609	1.0113
N6	2.4048	3.9122	2.6138	3.9967	1.4072		1.0162	1.0130	4.3615	4.4318	2.1297	2.0950
H7	2.9457	4.3168	3.1921	4.5220	2.0020	1.0162		1.6427	4.7244	5.0992	2.7504	2.3591
H8	3.1561	4.5849	3.4136	4.7806	1.9747	1.0130	1.6427		5.2129	5.0706	2.8538	2.4780
H9	3.0808	3.8194	1.9671	1.0127	4.1781	4.3615	4.7244	5.2129		1.6446	2.4166	4.9625
H10	2.9976	3.6938	1.9748	1.0138	4.0805	4.4318	5.0992	5.0706	1.6446		2.4458	4.9291
H11	2.0141	3.5728	1.0121	2.1092	2.3609	2.1297	2.7504	2.8538	2.4166	2.4458		3.3402
H12	1.9993	2.6629	3.1441	4.3656	1.0113	2.0950	2.3591	2.4780	4.9625	4.9291	3.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.370	C1	N3	H11	116.425
C1	N5	N6	119.178	C1	N5	H12	112.447
S2	C1	N3	127.343	S2	C1	N5	119.914
N3	C1	N5	112.720	N3	N4	H9	108.812
N3	N4	H10	109.390	N4	N3	H11	121.925
N5	N6	H7	110.360	N5	N6	H8	108.249
N6	N5	H12	119.142	H7	N6	H8	108.096
H9	N4	H10	108.493

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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