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	hartrees
Energy at 0K	-492.619005
Energy at 298.15K	-492.622639
HF Energy	-492.619005
Nuclear repulsion energy	94.201665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3578	29.70
2	A'	3465	3441	24.67
3	A'	3005	2984	33.10
4	A'	1576	1565	172.93
5	A'	1414	1404	149.34
6	A'	1284	1275	71.45
7	A'	1103	1096	14.13
8	A'	865	859	10.15
9	A'	418	415	2.52
10	A"	919	913	27.19
11	A"	620	616	2.39
12	A"	326	323	157.64

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.780	-0.809
N3	1.335	0.821
H4	-0.552	1.593
H5	1.943	0.007
H6	1.747	1.747

	C1	S2	N3	H4	H5	H6
C1		1.6470	1.3465	1.0993	2.0439	2.0672
S2	1.6470		2.6696	2.4123	2.8425	3.5941
N3	1.3465	2.6696		2.0382	1.0159	1.0138
H4	1.0993	2.4123	2.0382		2.9558	2.3041
H5	2.0439	2.8425	1.0159	2.9558		1.7506
H6	2.0672	3.5941	1.0138	2.3041	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.151	C1	N3	H6	121.651
S2	C1	N3	125.901	S2	C1	H4	121.606
H5	N3	H6	119.198

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBEultrafine/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	C	-0.032
2	S	-0.270
3	N	-0.114
4	H	0.112
5	H	0.155
6	H	0.148

	x	y	z	Total
	3.192	2.961	0.000	4.354
CHELPG
AIM
ESP

	x	y	z
x	7.303	2.145	0.000
y	2.145	7.400	0.000
z	0.000	0.000	3.489

<r²>	67.625
(<r²>)^1/2	8.223

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)