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	hartrees
Energy at 0K	-603.546298
Energy at 298.15K	-603.553936
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3617	82.68
2	A	3625	3472	36.17
3	A	3604	3453	60.71
4	A	3599	3447	9.37
5	A	3508	3360	0.92
6	A	1678	1608	57.64
7	A	1609	1542	259.74
8	A	1538	1473	181.00
9	A	1458	1396	17.62
10	A	1305	1250	2.05
11	A	1295	1240	204.68
12	A	1195	1144	21.99
13	A	1033	990	32.05
14	A	899	861	87.51
15	A	830	795	52.57
16	A	672	644	1.51
17	A	610	585	0.46
18	A	523	501	2.92
19	A	502	481	22.17
20	A	389	372	156.24
21	A	381	365	55.21
22	A	296	284	13.56
23	A	231	221	26.70
24	A	66	63	17.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.606	-1.673	0.016
N2	-0.859	-0.697	-0.043
S3	1.753	-0.359	0.009
C4	0.172	0.188	-0.010
H5	-1.156	1.737	-0.015
H6	0.549	2.171	0.002
N7	-0.181	1.482	-0.002
H8	-2.622	-0.595	0.874
H9	-2.700	-0.619	-0.778
N10	-2.180	-0.270	0.020

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0099	2.7006	2.0169	3.4539	4.0136	3.1832	2.4419	2.4749	2.1079
N2	1.0099		2.6345	1.3590	2.4521	3.1952	2.2823	1.9901	1.9838	1.3893
S3	2.7006	2.6345		1.6729	3.5856	2.8017	2.6696	4.4663	4.5297	3.9338
C4	2.0169	1.3590	1.6729		2.0407	2.0188	1.3413	3.0334	3.0807	2.3961
H5	3.4539	2.4521	3.5856	2.0407		1.7597	1.0085	2.8941	2.9184	2.2533
H6	4.0136	3.1952	2.8017	2.0188	1.7597		1.0036	4.2971	4.3533	3.6613
N7	3.1832	2.2823	2.6696	1.3413	1.0085	1.0036		3.3229	3.3711	2.6583
H8	2.4419	1.9901	4.4663	3.0334	2.8941	4.2971	3.3229		1.6539	1.0152
H9	2.4749	1.9838	4.5297	3.0807	2.9184	4.3533	3.3711	1.6539		1.0144
N10	2.1079	1.3893	3.9338	2.3961	2.2533	3.6613	2.6583	1.0152	1.0144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	115.950	H1	N2	N10	122.154
N2	C4	S3	120.311	N2	C4	N7	115.384
N2	N10	H8	110.756	N2	N10	H9	110.260
S3	C4	N7	124.304	C4	N2	N10	121.344
C4	N7	H5	119.888	C4	N7	H6	118.126
H5	N7	H6	121.980	H8	N10	H9	109.149

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

using model chemistry: B1B95/aug-cc-pVDZ

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
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	H	-0.131
2	N	0.145
3	S	-0.191
4	C	0.516
5	H	-0.085
6	H	-0.063
7	N	-0.023
8	H	0.038
9	H	0.049
10	N	-0.255

	x	y	z	Total
	-5.774	0.522	0.121	5.799
CHELPG
AIM
ESP

	x	y	z
x	13.043	-0.416	0.015
y	-0.416	9.703	-0.000
z	0.015	-0.000	6.872

<r²>	160.798
(<r²>)^1/2	12.681

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)