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	hartrees
Energy at 0K	-492.778359
Energy at 298.15K	-492.782080
HF Energy	-492.778359
Nuclear repulsion energy	94.081949

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'	3533	3533	0.88	189.98	0.32	0.48
2	A'	3096	3096	30.24	105.44	0.41	0.58
3	A'	2735	2735	0.24	104.58	0.34	0.50
4	A'	1716	1716	162.54	16.12	0.24	0.39
5	A'	1407	1407	23.51	6.60	0.18	0.31
6	A'	1219	1219	32.92	15.21	0.70	0.82
7	A'	950	950	51.50	6.48	0.65	0.79
8	A'	725	725	74.73	4.39	0.25	0.40
9	A'	436	436	17.49	3.42	0.46	0.63
10	A"	1079	1079	4.04	0.27	0.75	0.86
11	A"	742	742	76.01	5.15	0.75	0.86
12	A"	397	397	45.53	1.18	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.045
C2	0.000	0.776
S3	-0.614	-0.880
H4	1.376	2.056
H5	-0.821	1.502
H6	0.601	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2663	2.6705	1.0204	2.1079	2.5783
C2	1.2663		1.7654	1.8798	1.0959	2.3085
S3	2.6705	1.7654		3.5467	2.3906	1.3433
H4	1.0204	1.8798	3.5467		2.2657	3.5940
H5	2.1079	1.0959	2.3906	2.2657		3.2793
H6	2.5783	2.3085	1.3433	3.5940	3.2793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.639	N1	C2	H5	126.192
C2	N1	H4	110.125	C2	S3	H6	94.935
S3	C2	H5	111.169

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

using model chemistry: wB97X-D/6-31G**

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	-0.486
2	C	-0.048
3	S	0.018
4	H	0.261
5	H	0.152
6	H	0.104

	x	y	z	Total
	-0.599	1.312	0.000	1.442
CHELPG
AIM
ESP

	x	y	z
x	5.643	1.206	0.000
y	1.206	6.289	0.000
z	0.000	0.000	2.606

<r²>	67.359
(<r²>)^1/2	8.207