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	hartrees
Energy at 0K	-603.521069
Energy at 298.15K	-603.528655
Nuclear repulsion energy	226.115307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3628	87.33
2	A	3643	3478	28.42
3	A	3629	3465	71.67
4	A	3606	3443	7.41
5	A	3519	3360	2.09
6	A	1704	1627	46.38
7	A	1619	1546	257.05
8	A	1544	1474	190.73
9	A	1475	1408	14.08
10	A	1325	1265	0.48
11	A	1308	1249	184.28
12	A	1207	1153	23.43
13	A	1041	993	34.36
14	A	918	877	91.76
15	A	839	801	48.97
16	A	687	656	0.10
17	A	624	595	0.57
18	A	525	502	1.03
19	A	510	487	28.51
20	A	391	373	11.34
21	A	383	366	202.21
22	A	302	288	13.61
23	A	185	177	46.29
24	A	61	58	14.77

Atom	x (Å)	y (Å)	z (Å)
H1	-0.607	-1.669	0.009
N2	-0.858	-0.694	-0.018
S3	1.748	-0.360	0.003
C4	0.173	0.187	-0.004
H5	-1.150	1.730	-0.011
H6	0.553	2.165	-0.005
N7	-0.176	1.479	0.001
H8	-2.643	-0.599	0.845
H9	-2.676	-0.615	-0.803
N10	-2.179	-0.267	0.008

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0077	2.6948	2.0137	3.4426	4.0062	3.1775	2.4474	2.4599	2.1058
N2	1.0077		2.6281	1.3564	2.4414	3.1884	2.2773	1.9846	1.9819	1.3875
S3	2.6948	2.6281		1.6677	3.5733	2.7943	2.6615	4.4778	4.5048	3.9281
C4	2.0137	1.3564	1.6677		2.0324	2.0144	1.3379	3.0446	3.0662	2.3952
H5	3.4426	2.4414	3.5733	2.0324		1.7571	1.0060	2.8965	2.9087	2.2473
H6	4.0062	3.1884	2.7943	2.0144	1.7571		1.0010	4.3102	4.3356	3.6578
N7	3.1775	2.2773	2.6615	1.3379	1.0060	1.0010		3.3344	3.3594	2.6573
H8	2.4474	1.9846	4.4778	3.0446	2.8965	4.3102	3.3344		1.6490	1.0135
H9	2.4599	1.9819	4.5048	3.0662	2.9087	4.3356	3.3594	1.6490		1.0132
N10	2.1058	1.3875	3.9281	2.3952	2.2473	3.6578	2.6573	1.0135	1.0132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.024	H1	N2	N10	122.284
N2	C4	S3	120.346	N2	C4	N7	115.389
N2	N10	H8	110.527	N2	N10	H9	110.316
S3	C4	N7	124.265	C4	N2	N10	121.593
C4	N7	H5	119.579	C4	N7	H6	118.196
H5	N7	H6	122.209	H8	N10	H9	108.910

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/6-31G(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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Number	Element	Mulliken
1	H	0.292
2	N	-0.338
3	S	-0.525
4	C	0.466
5	H	0.290
6	H	0.305
7	N	-0.561
8	H	0.281
9	H	0.282
10	N	-0.492

	x	y	z	Total
	-5.975	0.550	0.038	6.000
CHELPG
AIM
ESP

	x	y	z
x	11.169	-0.510	0.008
y	-0.510	7.489	-0.001
z	0.008	-0.001	4.738

<r²>	159.589
(<r²>)^1/2	12.633

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)