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	hartrees
Energy at 0K	-492.699106
Energy at 298.15K
HF Energy	-492.499770
Nuclear repulsion energy	94.235828

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'	3488	3333	3.49	203.22	0.30	0.46
2	A'	3085	2948	28.57	122.31	0.38	0.55
3	A'	2706	2586	1.44	100.87	0.23	0.38
4	A'	1648	1574	153.99	16.55	0.24	0.38
5	A'	1389	1327	24.88	5.74	0.08	0.15
6	A'	1206	1152	31.69	11.23	0.50	0.67
7	A'	932	891	51.36	4.16	0.36	0.53
8	A'	710	678	70.09	4.76	0.15	0.27
9	A'	426	407	17.13	3.40	0.38	0.55
10	A"	1070	1022	2.76	0.36	0.75	0.86
11	A"	739	706	71.27	2.41	0.75	0.86
12	A"	395	378	32.71	1.82	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.235	1.050
C2	0.000	0.770
S3	-0.613	-0.880
H4	1.371	2.058
H5	-0.814	1.493
H6	0.604	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.2664	2.6718	1.0171	2.0963	2.5742
C2	1.2664		1.7597	1.8809	1.0888	2.2963
S3	2.6718	1.7597		3.5445	2.3812	1.3419
H4	1.0171	1.8809	3.5445		2.2564	3.5865
H5	2.0963	1.0888	2.3812	2.2564		3.2628
H6	2.5742	2.2963	1.3419	3.5865	3.2628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.164	N1	C2	H5	125.599
C2	N1	H4	110.440	C2	S3	H6	94.561
S3	C2	H5	111.236

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.255
2	C	-0.040
3	S	-0.073
4	H	0.155
5	H	0.100
6	H	0.113

	x	y	z	Total
	-0.764	1.102	0.000	1.341
CHELPG
AIM
ESP

	x	y	z
x	6.264	1.260	-0.000
y	1.260	7.093	-0.000
z	-0.000	-0.000	3.424

<r²>	67.540
(<r²>)^1/2	8.218