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	hartrees
Energy at 0K	-492.636238
Energy at 298.15K	-492.639935
HF Energy	-492.483729
Nuclear repulsion energy	93.904165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3487	3328	2.99	206.04	0.31	0.48
2	A'	3087	2947	28.75	125.91	0.39	0.56
3	A'	2707	2584	0.38	108.92	0.26	0.41
4	A'	1646	1571	169.15	17.97	0.19	0.32
5	A'	1400	1336	20.81	7.01	0.08	0.15
6	A'	1204	1149	27.20	12.80	0.61	0.75
7	A'	935	892	53.48	4.29	0.52	0.69
8	A'	708	675	79.86	4.30	0.23	0.37
9	A'	432	412	17.11	4.47	0.46	0.63
10	A"	1060	1012	2.33	0.53	0.75	0.86
11	A"	738	705	85.54	2.31	0.75	0.86
12	A"	380	363	39.23	2.74	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.054
C2	0.000	0.776
S3	-0.614	-0.884
H4	1.374	2.064
H5	-0.817	1.500
H6	0.608	-1.450

	N1	C2	S3	H4	H5	H6
N1		1.2673	2.6798	1.0187	2.1015	2.5823
C2	1.2673		1.7703	1.8829	1.0917	2.3081
S3	2.6798	1.7703		3.5555	2.3929	1.3466
H4	1.0187	1.8829	3.5555		2.2626	3.5966
H5	2.1015	1.0917	2.3929	2.2626		3.2766
H6	2.5823	2.3081	1.3466	3.5966	3.2766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.963	N1	C2	H5	125.796
C2	N1	H4	110.433	C2	S3	H6	94.573
S3	C2	H5	111.241

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: B2PLYP/TZVP

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	N	-0.278
2	C	-0.081
3	S	-0.037
4	H	0.179
5	H	0.118
6	H	0.100

	x	y	z	Total
	-0.762	1.218	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	6.211	1.311	-0.000
y	1.311	6.877	0.000
z	-0.000	0.000	3.155

<r²>	68.042
(<r²>)^1/2	8.249