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	hartrees
Energy at 0K	-600.450786
Energy at 298.15K	-600.458891
Nuclear repulsion energy	222.057640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3533	80.65
2	A	3509	3386	25.85
3	A	3479	3357	0.89
4	A	3473	3351	70.99
5	A	3376	3257	0.51
6	A	1724	1663	22.86
7	A	1625	1568	211.81
8	A	1509	1456	133.84
9	A	1475	1423	82.29
10	A	1309	1264	162.15
11	A	1293	1248	1.47
12	A	1154	1114	39.71
13	A	1003	968	20.42
14	A	832	803	38.76
15	A	775	748	131.03
16	A	759	732	140.47
17	A	647	624	68.80
18	A	593	573	285.15
19	A	558	538	0.08
20	A	493	476	1.74
21	A	373	360	4.55
22	A	362	349	27.30
23	A	297	286	15.48
24	A	149	144	11.74

Atom	x (Å)	y (Å)	z (Å)
H1	0.590	-1.713	-0.001
N2	0.849	-0.729	0.000
S3	-1.808	-0.334	-0.000
C4	-0.157	0.195	0.000
H5	1.240	1.657	-0.000
H6	-0.456	2.210	0.000
N7	0.237	1.475	-0.000
H8	2.698	-0.596	-0.848
H9	2.698	-0.594	0.848
N10	2.213	-0.286	-0.000

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0175	2.7661	2.0488	3.4317	4.0604	3.2075	2.5313	2.5326	2.1612
N2	1.0175		2.6863	1.3662	2.4174	3.2161	2.2874	2.0383	2.0381	1.4342
S3	2.7661	2.6863		1.7331	3.6409	2.8815	2.7308	4.5923	4.5922	4.0216
C4	2.0488	1.3662	1.7331		2.0228	2.0378	1.3400	3.0817	3.0813	2.4191
H5	3.4317	2.4174	3.6409	2.0228		1.7846	1.0194	2.8137	2.8125	2.1726
H6	4.0604	3.2161	2.8815	2.0378	1.7846		1.0107	4.3060	4.3049	3.6548
N7	3.2075	2.2874	2.7308	1.3400	1.0194	1.0107		3.3260	3.3250	2.6469
H8	2.5313	2.0383	4.5923	3.0817	2.8137	4.3060	3.3260		1.6962	1.0245
H9	2.5326	2.0381	4.5922	3.0813	2.8125	4.3049	3.3250	1.6962		1.0245
N10	2.1612	1.4342	4.0216	2.4191	2.1726	3.6548	2.6469	1.0245	1.0245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	117.778	H1	N2	N10	122.745
N2	C4	S3	119.700	N2	C4	N7	115.394
N2	N10	H8	110.892	N2	N10	H9	110.881
S3	C4	N7	124.906	C4	N2	N10	119.477
C4	N7	H5	117.394	C4	N7	H6	119.538
H5	N7	H6	123.067	H8	N10	H9	111.755

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.338	0.199
2	N	-0.535	0.118
3	S	-0.104	-0.442
4	C	0.266	-0.107
5	H	0.332	0.206
6	H	0.340	0.284
7	N	-0.739	-0.251
8	H	0.307	0.348
9	H	0.307	0.347
10	N	-0.512	-0.701

	x	y	z	Total
	6.741	0.386	-0.001	6.752
CHELPG
AIM
ESP	6.826	0.413	-0.001	6.838

	x	y	z
x	10.321	0.643	0.001
y	0.643	5.962	0.001
z	0.001	0.001	2.899

<r²>	164.908
(<r²>)^1/2	12.842

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)