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	hartrees
Energy at 0K	-603.110813
Energy at 298.15K	-603.118357
Nuclear repulsion energy	223.646405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3585	68.73
2	A	3467	3409	33.69
3	A	3458	3401	21.85
4	A	3449	3392	1.90
5	A	3350	3295	8.45
6	A	1670	1642	28.32
7	A	1578	1551	224.37
8	A	1479	1454	174.72
9	A	1429	1405	10.16
10	A	1285	1264	2.85
11	A	1271	1250	155.59
12	A	1155	1136	32.60
13	A	1004	988	24.25
14	A	894	879	87.50
15	A	813	800	47.87
16	A	657	646	5.83
17	A	592	582	4.16
18	A	515	507	35.83
19	A	497	489	21.15
20	A	393	387	186.26
21	A	371	365	62.38
22	A	288	283	35.43
23	A	198	195	44.04
24	A	107	105	35.80

Atom	x (Å)	y (Å)	z (Å)
H1	0.600	-1.684	0.067
N2	0.864	-0.710	-0.102
S3	-1.770	-0.355	0.018
C4	-0.178	0.189	-0.021
H5	1.186	1.717	-0.102
H6	-0.525	2.196	-0.077
N7	0.197	1.490	0.019
H8	2.767	-0.696	-0.696
H9	2.573	-0.557	0.952
N10	2.193	-0.269	0.040

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0231	2.7175	2.0306	3.4551	4.0428	3.2005	2.5006	2.4383	2.1306
N2	1.0231		2.6601	1.3789	2.4483	3.2214	2.3027	1.9937	2.0136	1.4074
S3	2.7175	2.6601		1.6828	3.6115	2.8402	2.6972	4.6053	4.4460	3.9635
C4	2.0306	1.3789	1.6828		2.0492	2.0373	1.3546	3.1485	3.0113	2.4154
H5	3.4551	2.4483	3.6115	2.0492		1.7773	1.0215	2.9454	2.8638	2.2310
H6	4.0428	3.2214	2.8402	2.0373	1.7773		1.0143	4.4259	4.2699	3.6714
N7	3.2005	2.3027	2.6972	1.3546	1.0215	1.0143		3.4492	3.2717	2.6607
H8	2.5006	1.9937	4.6053	3.1485	2.9454	4.4259	3.4492		1.6649	1.0261
H9	2.4383	2.0136	4.4460	3.0113	2.8638	4.2699	3.2717	1.6649		1.0291
N10	2.1306	1.4074	3.9635	2.4154	2.2310	3.6714	2.6607	1.0261	1.0291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	114.622	H1	N2	N10	121.671
N2	C4	S3	120.323	N2	C4	N7	114.785
N2	N10	H8	109.011	N2	N10	H9	110.507
S3	C4	N7	124.891	C4	N2	N10	120.194
C4	N7	H5	118.510	C4	N7	H6	117.925
H5	N7	H6	121.614	H8	N10	H9	108.209

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: PBEPBEultrafine/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

Number	Element	Mulliken
1	H	0.341
2	N	-0.447
3	S	-0.310
4	C	0.324
5	H	0.352
6	H	0.358
7	N	-0.696
8	H	0.335
9	H	0.329
10	N	-0.587

	x	y	z	Total
	5.831	0.393	0.141	5.846
CHELPG
AIM
ESP

	x	y	z
x	11.548	0.601	-0.039
y	0.601	7.273	-0.013
z	-0.039	-0.013	3.985

<r²>	162.341
(<r²>)^1/2	12.741

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)