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	hartrees
Energy at 0K	-492.888334
Energy at 298.15K	-492.892029
HF Energy	-492.888334
Nuclear repulsion energy	94.634184

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'	3510	3510	7.81	194.06	0.28	0.44
2	A'	3075	3075	23.77	122.03	0.36	0.53
3	A'	2706	2706	2.68	104.25	0.17	0.29
4	A'	1685	1685	195.00	27.66	0.21	0.35
5	A'	1380	1380	21.59	2.59	0.12	0.21
6	A'	1194	1194	27.06	11.81	0.37	0.54
7	A'	921	921	54.92	6.02	0.14	0.24
8	A'	716	716	70.95	6.42	0.07	0.13
9	A'	420	420	18.27	3.16	0.30	0.46
10	A"	1065	1065	2.15	0.32	0.75	0.86
11	A"	736	736	74.37	1.51	0.75	0.86
12	A"	399	399	28.09	0.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.227	1.046
C2	0.000	0.765
S3	-0.610	-0.876
H4	1.369	2.051
H5	-0.815	1.490
H6	0.607	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2591	2.6586	1.0151	2.0898	2.5656
C2	1.2591		1.7505	1.8784	1.0906	2.2904
S3	2.6586	1.7505		3.5331	2.3747	1.3424
H4	1.0151	1.8784	3.5331		2.2548	3.5768
H5	2.0898	1.0906	2.3747	2.2548		3.2598
H6	2.5656	2.2904	1.3424	3.5768	3.2598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.278	N1	C2	H5	125.441
C2	N1	H4	110.923	C2	S3	H6	94.631
S3	C2	H5	111.281

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

using model chemistry: B1B95/daug-cc-pVTZ

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	-0.853
2	C	-0.380
3	S	-0.314
4	H	0.271
5	H	0.990
6	H	0.286

	x	y	z	Total
	-0.848	1.036	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	7.001	1.294	0.000
y	1.294	7.741	0.000
z	0.000	0.000	4.813

<r²>	67.057
(<r²>)^1/2	8.189