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	hartrees
Energy at 0K	-603.565714
Energy at 298.15K	-603.573387
Nuclear repulsion energy	225.874770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3614	70.84
2	A	3640	3474	25.80
3	A	3619	3454	59.80
4	A	3606	3441	2.80
5	A	3524	3363	3.18
6	A	1753	1673	45.35
7	A	1650	1575	253.50
8	A	1562	1491	199.69
9	A	1489	1421	26.53
10	A	1345	1283	0.40
11	A	1323	1263	236.34
12	A	1214	1159	25.58
13	A	1046	999	41.93
14	A	932	889	109.72
15	A	841	803	57.32
16	A	695	663	0.01
17	A	620	591	0.28
18	A	526	502	0.68
19	A	510	487	32.47
20	A	413	394	317.45
21	A	397	379	1.32
22	A	307	293	10.83
23	A	206	197	45.92
24	A	64	61	21.47

Atom	x (Å)	y (Å)	z (Å)
H1	-0.611	-1.676	0.000
N2	-0.858	-0.700	-0.001
S3	1.756	-0.354	0.000
C4	0.172	0.186	-0.000
H5	-1.165	1.718	-0.000
H6	0.530	2.173	0.001
N7	-0.188	1.475	-0.000
H8	-2.659	-0.601	0.827
H9	-2.661	-0.601	-0.824
N10	-2.177	-0.270	0.001

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0076	2.7108	2.0201	3.4389	4.0145	3.1794	2.4564	2.4575	2.1048
N2	1.0076		2.6365	1.3581	2.4366	3.1901	2.2753	1.9846	1.9844	1.3871
S3	2.7108	2.6365		1.6740	3.5811	2.8085	2.6690	4.4980	4.4999	3.9338
C4	2.0201	1.3581	1.6740		2.0327	2.0186	1.3379	3.0519	3.0532	2.3925
H5	3.4389	2.4366	3.5811	2.0327		1.7551	1.0068	2.8795	2.8800	2.2307
H6	4.0145	3.1901	2.8085	2.0186	1.7551		1.0012	4.3063	4.3079	3.6465
N7	3.1794	2.2753	2.6690	1.3379	1.0068	1.0012		3.3314	3.3325	2.6462
H8	2.4564	1.9846	4.4980	3.0519	2.8795	4.3063	3.3314		1.6516	1.0122
H9	2.4575	1.9844	4.4999	3.0532	2.8800	4.3079	3.3325	1.6516		1.0121
N10	2.1048	1.3871	3.9338	2.3925	2.2307	3.6465	2.6462	1.0122	1.0121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.502	H1	N2	N10	122.232
N2	C4	S3	120.459	N2	C4	N7	115.125
N2	N10	H8	110.642	N2	N10	H9	110.628
S3	C4	N7	124.416	C4	N2	N10	121.265
C4	N7	H5	119.537	C4	N7	H6	118.603
H5	N7	H6	121.861	H8	N10	H9	109.354

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/6-311G*

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	0.389
2	N	-0.478
3	S	-0.295
4	C	0.349
5	H	0.378
6	H	0.400
7	N	-0.797
8	H	0.361
9	H	0.361
10	N	-0.669

	x	y	z	Total
	-6.189	0.472	0.006	6.207
CHELPG
AIM
ESP

<r²>	160.375
(<r²>)^1/2	12.664

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)