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	hartrees
Energy at 0K	-515.747738
Energy at 298.15K	-515.754268
Nuclear repulsion energy	158.730541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3102	6.00
2	A	3087	3043	21.29
3	A	3070	3026	5.23
4	A	3062	3018	14.84
5	A	3051	3008	11.37
6	A	2978	2935	25.73
7	A	1478	1457	6.67
8	A	1469	1448	5.34
9	A	1457	1436	5.26
10	A	1390	1370	4.97
11	A	1354	1334	8.86
12	A	1179	1163	3.77
13	A	1161	1144	1.82
14	A	1067	1052	20.67
15	A	1038	1024	9.56
16	A	998	984	4.27
17	A	917	904	5.04
18	A	908	895	4.42
19	A	871	859	2.40
20	A	646	637	9.91
21	A	610	601	13.44
22	A	377	372	0.33
23	A	292	288	2.05
24	A	231	228	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.787	-0.304	-0.179
C2	-0.522	0.163	0.505
C3	0.374	1.156	-0.153
S4	1.098	-0.529	-0.055
H5	-1.642	-0.370	-1.270
H6	-2.095	-1.298	0.185
H7	-2.612	0.404	0.025
H8	-0.588	0.236	1.599
H9	0.109	1.491	-1.164
H10	0.865	1.917	0.464

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5127	2.6082	2.8965	1.1026	1.1027	1.1063	2.2117	2.7902	3.5189
C2	1.5127		1.4902	1.8486	2.1662	2.1712	2.1582	1.0984	2.2237	2.2364
C3	2.6082	1.4902		1.8367	2.7643	3.4978	3.0842	2.2005	1.0972	1.0964
S4	2.8965	1.8486	1.8367		3.0018	3.2934	3.8264	2.4833	2.5076	2.5121
H5	1.1026	2.1662	2.7643	3.0018		1.7851	1.7935	3.1164	2.5573	3.8113
H6	1.1027	2.1712	3.4978	3.2934	1.7851		1.7862	2.5736	3.8022	4.3796
H7	1.1063	2.1582	3.0842	3.8264	1.7935	1.7862		2.5693	3.1615	3.8172
H8	2.2117	1.0984	2.2005	2.4833	3.1164	2.5736	2.5693		3.1134	2.4953
H9	2.7902	2.2237	1.0972	2.5076	2.5573	3.8022	3.1615	3.1134		1.8449
H10	3.5189	2.2364	1.0964	2.5121	3.8113	4.3796	3.8172	2.4953	1.8449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.580	C1	C2	S4	118.679
C1	C2	H8	114.860	C2	C1	H5	110.874
C2	C1	H6	111.269	C2	C1	H7	110.016
C2	C3	S4	66.565	C2	C3	H9	117.705
C2	C3	H10	118.885	C2	S4	C3	47.702
C3	C2	S4	65.732	C3	C2	H8	115.609
S4	C2	H8	112.336	S4	C3	H9	115.119
S4	C3	H10	115.520	H5	C1	H6	108.087
H5	C1	H7	108.573	H6	C1	H7	107.922
H9	C3	H10	114.503

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

using model chemistry: PBEPBE/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	C	-0.478
2	C	-0.215
3	C	-0.409
4	S	-0.010
5	H	0.178
6	H	0.178
7	H	0.168
8	H	0.193
9	H	0.196
10	H	0.198

	x	y	z	Total
	-1.740	1.401	0.281	2.252
CHELPG
AIM
ESP

	x	y	z
x	8.110	-0.598	-0.269
y	-0.598	6.996	-0.041
z	-0.269	-0.041	5.626

<r²>	104.851
(<r²>)^1/2	10.240

All results from a given calculation for C3H6S (Thiirane, methyl-)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)