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	hartrees
Energy at 0K	-603.559891
Energy at 298.15K	-603.567496
Nuclear repulsion energy	225.930917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3616	68.85
2	A	3619	3469	23.34
3	A	3603	3454	62.00
4	A	3588	3440	2.46
5	A	3507	3362	3.08
6	A	1743	1670	44.66
7	A	1643	1575	250.66
8	A	1550	1486	203.57
9	A	1480	1418	28.27
10	A	1336	1280	0.37
11	A	1314	1259	230.42
12	A	1205	1155	26.12
13	A	1040	997	39.60
14	A	927	888	108.07
15	A	839	804	54.94
16	A	689	660	0.05
17	A	614	589	0.24
18	A	522	501	0.68
19	A	504	483	26.75
20	A	408	391	309.88
21	A	394	378	2.56
22	A	303	291	10.91
23	A	196	188	50.78
24	A	52	50	19.97

Atom	x (Å)	y (Å)	z (Å)
H1	0.608	-1.677	0.003
N2	0.857	-0.700	-0.007
S3	-1.755	-0.353	0.001
C4	-0.173	0.186	-0.002
H5	1.167	1.716	-0.003
H6	-0.528	2.174	-0.000
N7	0.189	1.474	-0.000
H8	2.666	-0.606	-0.817
H9	2.652	-0.600	0.834
N10	2.176	-0.270	0.003

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0082	2.7086	2.0202	3.4386	4.0145	3.1790	2.4606	2.4553	2.1071
N2	1.0082		2.6347	1.3585	2.4357	3.1896	2.2744	1.9843	1.9853	1.3881
S3	2.7086	2.6347		1.6714	3.5806	2.8091	2.6684	4.5031	4.4918	3.9323
C4	2.0202	1.3585	1.6714		2.0338	2.0189	1.3382	3.0580	3.0492	2.3933
H5	3.4386	2.4357	3.5806	2.0338		1.7556	1.0072	2.8808	2.8755	2.2274
H6	4.0145	3.1896	2.8091	2.0189	1.7556		1.0016	4.3117	4.3011	3.6445
N7	3.1790	2.2744	2.6684	1.3382	1.0072	1.0016		3.3357	3.3262	2.6439
H8	2.4606	1.9843	4.5031	3.0580	2.8808	4.3117	3.3357		1.6512	1.0126
H9	2.4553	1.9853	4.4918	3.0492	2.8755	4.3011	3.3262	1.6512		1.0127
N10	2.1071	1.3881	3.9323	2.3933	2.2274	3.6445	2.6439	1.0126	1.0127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	116.428	H1	N2	N10	122.324
N2	C4	S3	120.464	N2	C4	N7	114.997
N2	N10	H8	110.521	N2	N10	H9	110.599
S3	C4	N7	124.539	C4	N2	N10	121.232
C4	N7	H5	119.591	C4	N7	H6	118.566
H5	N7	H6	121.843	H8	N10	H9	109.232

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B1B95/6-311G*

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	0.382
2	N	-0.468
3	S	-0.293
4	C	0.338
5	H	0.373
6	H	0.394
7	N	-0.781
8	H	0.357
9	H	0.356
10	N	-0.658

	x	y	z	Total
	6.132	0.461	0.025	6.149
CHELPG
AIM
ESP

	x	y	z
x	11.430	0.687	-0.004
y	0.687	7.288	-0.001
z	-0.004	-0.001	4.002

<r²>	160.266
(<r²>)^1/2	12.660

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)