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	hartrees
Energy at 0K	-657.671708
Energy at 298.15K	-657.681448
HF Energy	-656.690087
Nuclear repulsion energy	301.930541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3469	5.28
2	A	3630	3450	9.07
3	A	3610	3430	32.71
4	A	3581	3402	91.69
5	A	3540	3364	0.34
6	A	3514	3339	1.45
7	A	1711	1626	71.22
8	A	1688	1604	30.14
9	A	1580	1501	92.89
10	A	1530	1454	172.67
11	A	1394	1324	84.43
12	A	1347	1280	3.36
13	A	1325	1259	48.19
14	A	1300	1235	79.47
15	A	1216	1155	105.11
16	A	1123	1067	36.33
17	A	981	932	148.08
18	A	904	859	153.56
19	A	800	760	6.75
20	A	663	630	50.83
21	A	644	612	28.30
22	A	614	584	31.38
23	A	560	532	127.75
24	A	485	460	2.33
25	A	346	329	42.45
26	A	283	269	19.21
27	A	241	229	3.33
28	A	187	177	8.83
29	A	148	141	29.30
30	A	86	82	40.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	-0.220	-0.034
S2	-1.247	-1.325	0.040
N3	-0.121	1.129	0.010
N4	-1.359	1.766	0.004
N5	1.292	-0.645	-0.198
N6	2.334	0.263	0.084
H7	2.700	0.108	1.020
H8	3.078	0.110	-0.587
H9	-1.381	2.448	0.753
H10	-1.498	2.232	-0.886
H11	0.747	1.641	-0.104
H12	1.414	-1.614	0.070

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6510	1.3540	2.3950	1.3905	2.4075	2.9371	3.1657	3.0956	2.9867	2.0151	2.0035
S2	1.6510		2.7002	3.0934	2.6390	3.9168	4.3113	4.5991	3.8415	3.6844	3.5766	2.6765
N3	1.3540	2.7002		1.3923	2.2778	2.6045	3.1656	3.4100	1.9687	1.9786	1.0140	3.1439
N4	2.3950	3.0934	1.3923		3.5894	3.9882	4.5007	4.7727	1.0125	1.0141	2.1125	4.3724
N5	1.3905	2.6390	2.2778	3.5894		1.4099	2.0080	1.9772	4.1965	4.0667	2.3520	1.0124
N6	2.4075	3.9168	2.6045	3.9882	1.4099		1.0172	1.0131	4.3610	4.4164	2.1104	2.0894
H7	2.9371	4.3113	3.1656	4.5007	2.0080	1.0172		1.6510	4.7110	5.0762	2.7252	2.3495
H8	3.1657	4.5991	3.4100	4.7727	1.9772	1.0131	1.6510		5.2092	5.0531	2.8303	2.4838
H9	3.0956	3.8415	1.9687	1.0125	4.1965	4.3610	4.7110	5.2092		1.6567	2.4311	4.9769
H10	2.9867	3.6844	1.9786	1.0141	4.0667	4.4164	5.0762	5.0531	1.6567		2.4498	4.9180
H11	2.0151	3.5766	1.0140	2.1125	2.3520	2.1104	2.7252	2.8303	2.4311	2.4498		3.3269
H12	2.0035	2.6765	3.1439	4.3724	1.0124	2.0894	2.3495	2.4838	4.9769	4.9180	3.3269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.399	C1	N3	H11	115.890
C1	N5	N6	118.563	C1	N5	H12	112.019
S2	C1	N3	127.667	S2	C1	N5	120.130
N3	C1	N5	112.178	N3	N4	H9	108.883
N3	N4	H10	109.619	N4	N3	H11	121.999
N5	N6	H7	110.604	N5	N6	H8	108.259
N6	N5	H12	118.293	H7	N6	H8	108.809
H9	N4	H10	109.664

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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