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	hartrees
Energy at 0K	-492.752096
Energy at 298.15K	-492.755704
HF Energy	-492.752096
Nuclear repulsion energy	94.191485

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'	3523	3355	9.32	192.69	0.33	0.49
2	A'	3108	2960	23.41	127.69	0.40	0.57
3	A'	2725	2595	0.71	116.41	0.27	0.42
4	A'	1715	1633	203.48	24.83	0.22	0.36
5	A'	1394	1327	18.83	4.13	0.09	0.17
6	A'	1196	1139	22.38	14.98	0.63	0.77
7	A'	937	892	58.83	6.06	0.39	0.56
8	A'	727	692	78.58	4.22	0.12	0.21
9	A'	434	414	20.76	4.22	0.36	0.53
10	A"	1075	1024	3.11	0.85	0.75	0.86
11	A"	741	705	93.68	2.32	0.75	0.86
12	A"	298	284	41.52	0.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.042
C2	0.000	0.772
S3	-0.615	-0.878
H4	1.385	2.053
H5	-0.812	1.507
H6	0.605	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2664	2.6680	1.0209	2.1011	2.5622
C2	1.2664		1.7607	1.8865	1.0953	2.2935
S3	2.6680	1.7607		3.5480	2.3931	1.3431
H4	1.0209	1.8865	3.5480		2.2638	3.5791
H5	2.1011	1.0953	2.3931	2.2638		3.2703
H6	2.5622	2.2935	1.3431	3.5791	3.2703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.775	N1	C2	H5	125.507
C2	N1	H4	110.666	C2	S3	H6	94.318
S3	C2	H5	111.718

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

using model chemistry: M06-2X/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	N	-0.394
2	C	-0.219
3	S	0.061
4	H	0.274
5	H	0.174
6	H	0.104

	x	y	z	Total
	-0.760	1.327	0.000	1.529
CHELPG
AIM
ESP

	x	y	z
x	6.373	1.272	0.000
y	1.272	6.826	0.000
z	0.000	0.000	3.852

<r²>	67.666
(<r²>)^1/2	8.226