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	hartrees
Energy at 0K	-603.410810
Energy at 298.15K	-603.419047
Nuclear repulsion energy	223.478057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3596	77.56
2	A	3696	3499	9.34
3	A	3643	3448	27.29
4	A	3613	3420	70.33
5	A	3569	3378	0.91
6	A	1745	1652	36.87
7	A	1663	1575	246.10
8	A	1563	1480	166.64
9	A	1525	1444	52.19
10	A	1345	1273	207.67
11	A	1301	1231	0.00
12	A	1218	1153	15.65
13	A	1049	993	24.62
14	A	850	804	28.37
15	A	761	720	178.39
16	A	686	650	260.32
17	A	675	639	251.74
18	A	618	585	3.01
19	A	604	572	110.94
20	A	515	487	5.06
21	A	394	373	28.77
22	A	387	366	1.55
23	A	300	284	11.44
24	A	167	158	6.60

Atom	x (Å)	y (Å)	z (Å)
H1	-0.600	-1.692	0.001
N2	-0.862	-0.718	-0.000
S3	1.793	-0.342	0.000
C4	0.156	0.192	-0.000
H5	-1.205	1.703	-0.000
H6	0.486	2.191	0.000
N7	-0.220	1.479	0.000
H8	-2.693	-0.515	0.852
H9	-2.694	-0.516	-0.852
N10	-2.191	-0.311	0.000

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0091	2.7469	2.0294	3.4482	4.0320	3.1940	2.5482	2.5486	2.1067
N2	1.0091		2.6815	1.3650	2.4445	3.2062	2.2890	2.0299	2.0297	1.3893
S3	2.7469	2.6815		1.7217	3.6285	2.8501	2.7146	4.5696	4.5699	3.9837
C4	2.0294	1.3650	1.7217		2.0334	2.0266	1.3416	3.0568	3.0570	2.4000
H5	3.4482	2.4445	3.6285	2.0334		1.7602	1.0097	2.8038	2.8045	2.2426
H6	4.0320	3.2062	2.8501	2.0266	1.7602		1.0028	4.2614	4.2623	3.6647
N7	3.1940	2.2890	2.7146	1.3416	1.0097	1.0028		3.2896	3.2903	2.6629
H8	2.5482	2.0299	4.5696	3.0568	2.8038	4.2614	3.2896		1.7040	1.0101
H9	2.5486	2.0297	4.5699	3.0570	2.8045	4.2623	3.2903	1.7040		1.0101
N10	2.1067	1.3893	3.9837	2.4000	2.2426	3.6647	2.6629	1.0101	1.0101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.675	H1	N2	N10	122.093
N2	C4	S3	120.180	N2	C4	N7	115.493
N2	N10	H8	114.640	N2	N10	H9	114.623
S3	C4	N7	124.327	C4	N2	N10	121.232
C4	N7	H5	119.050	C4	N7	H6	118.938
H5	N7	H6	122.011	H8	N10	H9	115.026

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/6-31G

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	0.367
2	N	-0.544
3	S	-0.144
4	C	0.232
5	H	0.372
6	H	0.373
7	N	-0.759
8	H	0.344
9	H	0.344
10	N	-0.586

	x	y	z	Total
	-6.591	0.673	0.003	6.626
CHELPG
AIM
ESP

	x	y	z
x	10.721	-0.819	0.000
y	-0.819	6.442	0.000
z	0.000	0.000	3.374

<r²>	163.467
(<r²>)^1/2	12.785

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)