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	hartrees
Energy at 0K	-603.535721
Energy at 298.15K	-603.543194
Nuclear repulsion energy	224.312490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3577	75.68
2	A	3577	3427	25.53
3	A	3572	3422	59.50
4	A	3540	3391	1.84
5	A	3451	3306	3.92
6	A	1721	1649	33.61
7	A	1632	1564	233.58
8	A	1534	1470	187.87
9	A	1470	1408	27.50
10	A	1324	1268	1.63
11	A	1305	1250	199.88
12	A	1187	1137	33.03
13	A	1023	980	33.36
14	A	930	891	101.15
15	A	827	792	47.50
16	A	678	649	1.29
17	A	611	585	1.16
18	A	518	496	11.03
19	A	498	477	38.15
20	A	396	379	84.85
21	A	382	366	176.22
22	A	301	288	21.89
23	A	142	136	70.47
24	A	70	67	21.87

Atom	x (Å)	y (Å)	z (Å)
H1	-0.614	-1.678	0.030
N2	-0.864	-0.701	-0.066
S3	1.765	-0.360	0.013
C4	0.174	0.188	-0.015
H5	-1.163	1.738	-0.036
H6	0.543	2.184	-0.010
N7	-0.183	1.487	0.001
H8	-2.613	-0.592	0.902
H9	-2.734	-0.645	-0.749
N10	-2.196	-0.268	0.029

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0135	2.7199	2.0268	3.4609	4.0323	3.1943	2.4367	2.4835	2.1193
N2	1.0135		2.6526	1.3682	2.4574	3.2106	2.2922	2.0017	1.9909	1.4033
S3	2.7199	2.6526		1.6830	3.6022	2.8224	2.6842	4.4735	4.5716	3.9620
C4	2.0268	1.3682	1.6830		2.0467	2.0296	1.3466	3.0361	3.1125	2.4139
H5	3.4609	2.4574	3.6022	2.0467		1.7633	1.0121	2.9003	2.9418	2.2575
H6	4.0323	3.2106	2.8224	2.0296	1.7633		1.0069	4.3011	4.3915	3.6765
N7	3.1943	2.2922	2.6842	1.3466	1.0121	1.0069		3.3221	3.4075	2.6704
H8	2.4367	2.0017	4.4735	3.0361	2.9003	4.3011	3.3221		1.6560	1.0198
H9	2.4835	1.9909	4.5716	3.1125	2.9418	4.3915	3.4075	1.6560		1.0183
N10	2.1193	1.4033	3.9620	2.4139	2.2575	3.6765	2.6704	1.0198	1.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	115.835	H1	N2	N10	121.703
N2	C4	S3	120.419	N2	C4	N7	115.204
N2	N10	H8	110.395	N2	N10	H9	109.567
S3	C4	N7	124.376	C4	N2	N10	121.134
C4	N7	H5	119.723	C4	N7	H6	118.453
H5	N7	H6	121.703	H8	N10	H9	108.683

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B3LYPultrafine/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
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Number	Element	Mulliken
1	H	0.346
2	N	-0.467
3	S	-0.344
4	C	0.384
5	H	0.358
6	H	0.362
7	N	-0.719
8	H	0.330
9	H	0.334
10	N	-0.586

	x	y	z	Total
	-5.987	0.450	0.181	6.007
CHELPG
AIM
ESP

	x	y	z
x	10.996	-0.631	0.040
y	-0.631	6.952	-0.003
z	0.040	-0.003	3.890

<r²>	161.939
(<r²>)^1/2	12.726

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)