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	hartrees
Energy at 0K	-603.528265
Energy at 298.15K	-603.535925
Nuclear repulsion energy	225.693029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3586	55.08
2	A	3641	3501	56.91
3	A	3591	3453	26.04
4	A	3576	3439	4.17
5	A	3483	3349	0.36
6	A	1675	1611	9.95
7	A	1617	1555	195.48
8	A	1512	1454	241.30
9	A	1459	1403	48.12
10	A	1305	1255	1.81
11	A	1294	1245	155.26
12	A	1199	1153	5.30
13	A	1034	995	41.05
14	A	867	833	79.66
15	A	760	730	86.15
16	A	666	640	23.65
17	A	596	573	84.53
18	A	514	494	13.32
19	A	511	491	9.04
20	A	387	372	0.75
21	A	376	361	33.27
22	A	292	281	21.57
23	A	250	240	161.17
24	A	94	91	3.93

Atom	x (Å)	y (Å)	z (Å)
H1	-0.587	-1.698	-0.002
N2	-0.854	-0.730	-0.060
S3	1.751	-0.334	0.010
C4	0.161	0.168	-0.015
H5	-1.136	1.761	-0.191
H6	0.545	2.138	-0.063
N7	-0.199	1.470	0.029
H8	-2.562	0.010	-0.786
H9	-2.417	0.094	0.872
N10	-2.209	-0.451	0.044

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0059	2.7076	2.0106	3.5068	4.0001	3.1921	2.7259	2.7066	2.0465
N2	1.0059		2.6360	1.3556	2.5095	3.1906	2.2970	1.9981	1.9981	1.3879
S3	2.7076	2.6360		1.6680	3.5728	2.7516	2.6568	4.3997	4.2786	3.9627
C4	2.0106	1.3556	1.6680		2.0613	2.0076	1.3516	2.8344	2.7279	2.4507
H5	3.5068	2.5095	3.5728	2.0613		1.7278	1.0057	2.3345	2.3558	2.4694
H6	4.0001	3.1906	2.7516	2.0076	1.7278		1.0037	3.8346	3.7186	3.7818
N7	3.1921	2.2970	2.6568	1.3516	1.0057	1.0037		2.8949	2.7437	2.7811
H8	2.7259	1.9981	4.3997	2.8344	2.3345	3.8346	2.8949		1.6664	1.0126
H9	2.7066	1.9981	4.2786	2.7279	2.3558	3.7186	2.7437	1.6664		1.0132
N10	2.0465	1.3879	3.9627	2.4507	2.4694	3.7818	2.7811	1.0126	1.0132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	115.939	H1	N2	N10	116.592
N2	C4	S3	120.993	N2	C4	N7	116.095
N2	N10	H8	111.734	N2	N10	H9	111.693
S3	C4	N7	122.904	C4	N2	N10	126.568
C4	N7	H5	121.265	C4	N7	H6	116.155
H5	N7	H6	118.602	H8	N10	H9	110.691

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B3PW91/cc-pVTZ

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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Number	Element	Mulliken
1	H	0.177
2	N	-0.082
3	S	-0.413
4	C	0.178
5	H	0.130
6	H	0.176
7	N	-0.207
8	H	0.150
9	H	0.151
10	N	-0.259

<r²>	160.355
(<r²>)^1/2	12.663

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)