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	hartrees
Energy at 0K	-546.399860
Energy at 298.15K	-546.405427
HF Energy	-546.399860
Nuclear repulsion energy	157.528787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3583	31.16
2	A	3498	3446	11.19
3	A	1579	1555	131.20
4	A	1390	1370	295.34
5	A	1048	1032	23.00
6	A	772	761	9.58
7	A	450	443	12.66
8	A	443	437	6.65
9	A	270	266	94.14
10	B	3636	3582	78.60
11	B	3488	3436	48.79
12	B	1570	1547	343.84
13	B	1426	1405	20.20
14	B	1006	991	9.32
15	B	614	605	0.59
16	B	568	560	65.52
17	B	390	384	5.27
18	B	363	358	362.91
1	A	3636	3582	31.00
2	A	3497	3445	11.20
3	A	1579	1556	131.04
4	A	1390	1370	295.13
5	A	1048	1033	23.08
6	A	773	761	9.52
7	A	452	446	14.90
8	A	444	437	5.38
9	A	273	269	93.88
10	B	3635	3581	78.49
11	B	3487	3435	48.41
12	B	1571	1547	343.22
13	B	1426	1405	20.39
14	B	1006	991	9.38
15	B	614	605	0.52
16	B	569	560	67.19
17	B	390	384	6.22
18	B	367	361	360.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.315
S2	0.000	0.000	1.348
N3	0.000	1.144	-1.044
N4	0.000	-1.144	-1.044
H5	0.101	2.007	-0.513
H6	0.304	1.151	-2.018
H7	-0.101	-2.007	-0.513
H8	-0.304	-1.151	-2.018
C1	0.000	0.000	-0.315
S2	0.000	0.000	1.348
N3	0.000	1.144	-1.044
N4	0.000	-1.144	-1.044
H5	0.104	2.006	-0.513
H6	0.304	1.150	-2.018
H7	-0.104	-2.006	-0.513
H8	-0.304	-1.150	-2.018

	C1	S2	N3	N4	H5	H6	H7	H8	C9	S10	N11	N12	H13	H14	H15	H16
C1		1.6630	1.3571	1.3571	2.0192	2.0776	2.0192	2.0776	0.0001	1.6630	1.3570	1.3570	2.0188	2.0776	2.0188	2.0776
S2	1.6630		2.6520	2.6520	2.7390	3.5702	2.7390	3.5702	1.6629	0.0000	2.6520	2.6520	2.7386	3.5702	2.7386	3.5702
N3	1.3571	2.6520		2.2889	1.0179	1.0199	3.1974	2.5116	1.3572	2.6520	0.0002	2.2888	1.0178	1.0201	3.1969	2.5114
N4	1.3571	2.6520	2.2889		3.1974	2.5116	1.0179	1.0199	1.3572	2.6520	2.2888	0.0002	3.1969	2.5114	1.0178	1.0201
H5	2.0192	2.7390	1.0179	3.1974		1.7431	4.0188	3.5212	2.0192	2.7390	1.0180	3.1972	0.0032	1.7433	4.0184	3.5210
H6	2.0776	3.5702	1.0199	2.5116	1.7431		3.5212	2.3803	2.0778	3.5702	1.0199	2.5115	1.7425	0.0006	3.5211	2.3801
H7	2.0192	2.7390	3.1974	1.0179	4.0188	3.5212		1.7431	2.0192	2.7390	3.1972	1.0180	4.0184	3.5210	0.0032	1.7433
H8	2.0776	3.5702	2.5116	1.0199	3.5212	2.3803	1.7431		2.0778	3.5702	2.5115	1.0199	3.5211	2.3801	1.7425	0.0006
C9	0.0001	1.6629	1.3572	1.3572	2.0192	2.0778	2.0192	2.0778		1.6629	1.3571	1.3571	2.0188	2.0777	2.0188	2.0777
S10	1.6630	0.0000	2.6520	2.6520	2.7390	3.5702	2.7390	3.5702	1.6629		2.6520	2.6520	2.7386	3.5702	2.7386	3.5702
N11	1.3570	2.6520	0.0002	2.2888	1.0180	1.0199	3.1972	2.5115	1.3571	2.6520		2.2886	1.0179	1.0200	3.1968	2.5113
N12	1.3570	2.6520	2.2888	0.0002	3.1972	2.5115	1.0180	1.0199	1.3571	2.6520	2.2886		3.1968	2.5113	1.0179	1.0200
H13	2.0188	2.7386	1.0178	3.1969	0.0032	1.7425	4.0184	3.5211	2.0188	2.7386	1.0179	3.1968		1.7427	4.0180	3.5209
H14	2.0776	3.5702	1.0201	2.5114	1.7433	0.0006	3.5210	2.3801	2.0777	3.5702	1.0200	2.5113	1.7427		3.5209	2.3800
H15	2.0188	2.7386	3.1969	1.0178	4.0184	3.5211	0.0032	1.7425	2.0188	2.7386	3.1968	1.0179	4.0180	3.5209		1.7427
H16	2.0776	3.5702	2.5114	1.0201	3.5210	2.3801	1.7433	0.0006	2.0777	3.5702	2.5113	1.0200	3.5209	2.3800	1.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.726	C1	N3	H5	115.686
C1	N3	H6	121.211	C1	N3	H6	121.214
C1	N4	H7	115.726	C1	N4	H7	115.686
C1	N4	H8	121.211	C1	N4	H8	121.214
S2	C1	N3	122.508	S2	C1	N3	122.519
S2	C1	N4	122.519	S2	C1	N4	122.508
N3	C1	N4	114.984	N3	C1	N4	114.962
H5	N3	H6	117.549	H5	N3	H6	117.598
H7	N4	H8	117.598	H7	N4	H8	117.549

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: SVWN/6-31+G**

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	C	-0.125
2	S	-0.226
3	N	-0.470
4	N	-0.470
5	H	0.339
6	H	0.307
7	H	0.339
8	H	0.307
1	C	-0.126
2	S	-0.226
3	N	-0.470
4	N	-0.470
5	H	0.338
6	H	0.307
7	H	0.338
8	H	0.307

	x	y	z
x	5.190	0.092	0.000
y	0.092	8.088	0.000
z	0.000	0.000	10.682

<r²>	101.679
(<r²>)^1/2	10.084

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: SVWN/6-31+G**

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)