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	hartrees
Energy at 0K	-603.458011
Energy at 298.15K	-603.466142
Nuclear repulsion energy	222.197693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3610	68.03
2	A	3634	3496	4.64
3	A	3594	3458	20.74
4	A	3573	3437	61.28
5	A	3513	3379	0.21
6	A	1728	1663	27.71
7	A	1649	1586	218.36
8	A	1541	1483	128.90
9	A	1494	1437	89.45
10	A	1322	1272	203.51
11	A	1285	1237	0.03
12	A	1183	1138	15.17
13	A	1023	984	28.38
14	A	833	801	29.67
15	A	740	711	142.70
16	A	684	658	236.17
17	A	653	628	250.62
18	A	602	579	7.31
19	A	589	567	116.14
20	A	501	482	3.98
21	A	383	368	1.72
22	A	379	364	27.32
23	A	296	285	11.81
24	A	158	152	7.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.606	-1.696	0.000
N2	0.867	-0.719	-0.000
S3	-1.803	-0.346	0.000
C4	-0.157	0.194	-0.000
H5	1.203	1.718	-0.000
H6	-0.493	2.200	0.000
N7	0.217	1.489	-0.000
H8	2.710	-0.531	-0.852
H9	2.710	-0.529	0.853
N10	2.208	-0.310	-0.000

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0119	2.7610	2.0378	3.4661	4.0480	3.2083	2.5523	2.5528	2.1185
N2	1.0119		2.6960	1.3715	2.4598	3.2200	2.3010	2.0392	2.0392	1.4015
S3	2.7610	2.6960		1.7323	3.6464	2.8632	2.7291	4.5966	4.5960	4.0110
C4	2.0378	1.3715	1.7323		2.0428	2.0342	1.3480	3.0776	3.0768	2.4179
H5	3.4661	2.4598	3.6464	2.0428		1.7631	1.0119	2.8385	2.8368	2.2638
H6	4.0480	3.2200	2.8632	2.0342	1.7631		1.0053	4.2949	4.2931	3.6874
N7	3.2083	2.3010	2.7291	1.3480	1.0119	1.0053		3.3196	3.3181	2.6830
H8	2.5523	2.0392	4.5966	3.0776	2.8385	4.2949	3.3196		1.7057	1.0137
H9	2.5528	2.0392	4.5960	3.0768	2.8368	4.2931	3.3181	1.7057		1.0137
N10	2.1185	1.4015	4.0110	2.4179	2.2638	3.6874	2.6830	1.0137	1.0137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.707	H1	N2	N10	121.929
N2	C4	S3	120.148	N2	C4	N7	115.576
N2	N10	H8	114.236	N2	N10	H9	114.240
S3	C4	N7	124.276	C4	N2	N10	121.364
C4	N7	H5	119.229	C4	N7	H6	118.913
H5	N7	H6	121.858	H8	N10	H9	114.565

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B3LYP/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	0.340
2	N	-0.503
3	S	-0.168
4	C	0.244
5	H	0.346
6	H	0.348
7	N	-0.705
8	H	0.321
9	H	0.321
10	N	-0.544

	x	y	z	Total
	6.509	0.637	0.003	6.540
CHELPG
AIM
ESP

	x	y	z
x	10.938	0.783	0.000
y	0.783	6.576	0.000
z	0.000	0.000	3.395

<r²>	165.294
(<r²>)^1/2	12.857

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)