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	hartrees
Energy at 0K	-603.564886
Energy at 298.15K	-603.572377
Nuclear repulsion energy	224.946934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3620	78.13
2	A	3596	3470	19.62
3	A	3587	3462	68.75
4	A	3546	3422	4.21
5	A	3465	3344	1.90
6	A	1692	1633	34.32
7	A	1607	1550	229.48
8	A	1517	1464	183.55
9	A	1460	1409	18.44
10	A	1313	1267	0.68
11	A	1293	1248	185.54
12	A	1181	1139	28.47
13	A	1017	982	35.81
14	A	916	884	88.37
15	A	825	797	43.61
16	A	677	653	0.32
17	A	615	594	0.91
18	A	516	498	2.34
19	A	497	480	30.34
20	A	391	377	6.88
21	A	374	361	196.78
22	A	300	290	15.59
23	A	176	170	45.52
24	A	45	43	14.35

Atom	x (Å)	y (Å)	z (Å)
H1	-0.615	-1.673	0.017
N2	-0.863	-0.695	-0.036
S3	1.757	-0.364	0.007
C4	0.174	0.188	-0.008
H5	-1.146	1.745	-0.024
H6	0.559	2.173	-0.010
N7	-0.172	1.486	0.002
H8	-2.640	-0.597	0.868
H9	-2.707	-0.632	-0.781
N10	-2.194	-0.266	0.016

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0101	2.7091	2.0214	3.4592	4.0208	3.1899	2.4461	2.4699	2.1154
N2	1.0101		2.6410	1.3625	2.4566	3.2011	2.2882	1.9962	1.9905	1.4000
S3	2.7091	2.6410		1.6760	3.5883	2.8050	2.6728	4.4864	4.5414	3.9526
C4	2.0214	1.3625	1.6760		2.0417	2.0217	1.3437	3.0502	3.0943	2.4121
H5	3.4592	2.4566	3.5883	2.0417		1.7583	1.0080	2.9175	2.9428	2.2682
H6	4.0208	3.2011	2.8050	2.0217	1.7583		1.0034	4.3215	4.3739	3.6784
N7	3.1899	2.2882	2.6728	1.3437	1.0080	1.0034		3.3433	3.3949	2.6756
H8	2.4461	1.9962	4.4864	3.0502	2.9175	4.3215	3.3433		1.6509	1.0168
H9	2.4699	1.9905	4.5414	3.0943	2.9428	4.3739	3.3949	1.6509		1.0160
N10	2.1154	1.4000	3.9526	2.4121	2.2682	3.6784	2.6756	1.0168	1.0160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.059	H1	N2	N10	121.894
N2	C4	S3	120.377	N2	C4	N7	115.457
N2	N10	H8	110.367	N2	N10	H9	109.929
S3	C4	N7	124.165	C4	N2	N10	121.645
C4	N7	H5	119.820	C4	N7	H6	118.216
H5	N7	H6	121.895	H8	N10	H9	108.603

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B3LYP/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	0.267
2	N	-0.291
3	S	-0.539
4	C	0.464
5	H	0.266
6	H	0.281
7	N	-0.507
8	H	0.259
9	H	0.261
10	N	-0.459

	x	y	z	Total
	-5.897	0.547	0.072	5.923
CHELPG
AIM
ESP

	x	y	z
x	11.368	-0.491	0.016
y	-0.491	7.613	-0.001
z	0.016	-0.001	4.741

<r²>	161.253
(<r²>)^1/2	12.699

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)