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	hartrees
Energy at 0K	-516.028805
Energy at 298.15K	-516.035427
Nuclear repulsion energy	160.123176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3097	3.26
2	A	3156	3034	16.17
3	A	3136	3015	6.34
4	A	3129	3008	12.53
5	A	3116	2996	10.98
6	A	3038	2920	24.29
7	A	1489	1431	5.38
8	A	1482	1425	5.20
9	A	1470	1413	5.31
10	A	1407	1352	4.56
11	A	1374	1320	7.73
12	A	1199	1153	2.59
13	A	1184	1138	1.40
14	A	1093	1051	19.21
15	A	1060	1019	6.81
16	A	1015	976	3.11
17	A	934	898	4.16
18	A	919	883	2.72
19	A	888	854	1.84
20	A	668	643	7.42
21	A	632	607	18.25
22	A	380	366	0.17
23	A	300	288	1.90
24	A	232	223	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.777	-0.294	-0.178
C2	-0.513	0.164	0.502
C3	0.384	1.145	-0.152
S4	1.082	-0.529	-0.055
H5	-1.634	-0.363	-1.260
H6	-2.087	-1.277	0.188
H7	-2.591	0.414	0.024
H8	-0.576	0.236	1.586
H9	0.125	1.479	-1.153
H10	0.880	1.892	0.462

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5068	2.5969	2.8719	1.0935	1.0936	1.0971	2.1985	2.7769	3.4995
C2	1.5068		1.4813	1.8260	2.1534	2.1571	2.1470	1.0883	2.2076	2.2194
C3	2.5969	1.4813		1.8171	2.7523	3.4771	3.0685	2.1833	1.0870	1.0862
S4	2.8719	1.8260	1.8171		2.9763	3.2656	3.7932	2.4552	2.4810	2.4842
H5	1.0935	2.1534	2.7523	2.9763		1.7713	1.7792	3.0941	2.5486	3.7905
H6	1.0936	2.1571	3.4771	3.2656	1.7713		1.7720	2.5545	3.7795	4.3494
H7	1.0971	2.1470	3.0685	3.7932	1.7792	1.7720		2.5554	3.1452	3.7973
H8	2.1985	1.0883	2.1833	2.4552	3.0941	2.5545	2.5554		3.0881	2.4741
H9	2.7769	2.2076	1.0870	2.4810	2.5486	3.7795	3.1452	3.0881		1.8307
H10	3.4995	2.2194	1.0862	2.4842	3.7905	4.3494	3.7973	2.4741	1.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.703	C1	C2	S4	118.709
C1	C2	H8	114.858	C2	C1	H5	110.812
C2	C1	H6	111.103	C2	C1	H7	110.090
C2	C3	S4	66.322	C2	C3	H9	117.713
C2	C3	H10	118.824	C2	S4	C3	47.984
C3	C2	S4	65.694	C3	C2	H8	115.498
S4	C2	H8	112.318	S4	C3	H9	115.040
S4	C3	H10	115.342	H5	C1	H6	108.162
H5	C1	H7	108.617	H6	C1	H7	107.965
H9	C3	H10	114.784

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.457
2	C	-0.014
3	C	-0.278
4	S	-0.194
5	H	0.159
6	H	0.157
7	H	0.147
8	H	0.149
9	H	0.164
10	H	0.167

	x	y	z	Total
	-1.690	1.379	0.281	2.200
CHELPG
AIM
ESP

	x	y	z
x	8.266	-0.518	-0.206
y	-0.518	7.185	-0.018
z	-0.206	-0.018	5.992

<r²>	103.309
(<r²>)^1/2	10.164

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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