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	hartrees
Energy at 0K	-514.401599
Energy at 298.15K	-514.408156
Nuclear repulsion energy	161.021649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3096	0.92
2	A	3084	3035	9.57
3	A	3069	3020	3.52
4	A	3053	3005	8.39
5	A	3052	3003	4.08
6	A	2971	2923	15.72
7	A	1421	1398	6.07
8	A	1414	1392	7.98
9	A	1396	1374	8.61
10	A	1353	1332	8.65
11	A	1314	1293	5.12
12	A	1176	1157	2.36
13	A	1145	1127	1.14
14	A	1045	1029	19.08
15	A	1009	993	7.09
16	A	973	957	4.63
17	A	910	895	6.26
18	A	886	872	1.95
19	A	863	849	2.77
20	A	674	664	7.89
21	A	637	627	10.96
22	A	372	366	0.24
23	A	295	291	2.08
24	A	238	234	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.752	-0.294	-0.177
C2	-0.510	0.161	0.508
C3	0.376	1.138	-0.153
S4	1.072	-0.525	-0.056
H5	-1.586	-0.359	-1.265
H6	-2.071	-1.288	0.176
H7	-2.581	0.412	0.011
H8	-0.571	0.236	1.601
H9	0.093	1.465	-1.160
H10	0.877	1.898	0.455

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.4895	2.5648	2.8361	1.1027	1.1016	1.1051	2.1996	2.7326	3.4808
C2	1.4895		1.4750	1.8141	2.1381	2.1549	2.1445	1.0975	2.2020	2.2234
C3	2.5648	1.4750		1.8051	2.7063	3.4606	3.0487	2.1875	1.0965	1.0948
S4	2.8361	1.8141	1.8051		2.9250	3.2423	3.7719	2.4543	2.4775	2.4833
H5	1.1027	2.1381	2.7063	2.9250		1.7820	1.7923	3.0984	2.4812	3.7573
H6	1.1016	2.1549	3.4606	3.2423	1.7820		1.7827	2.5696	3.7479	4.3490
H7	1.1051	2.1445	3.0487	3.7719	1.7923	1.7827		2.5692	3.1034	3.7898
H8	2.1996	1.0975	2.1875	2.4543	3.0984	2.5696	2.5692		3.0948	2.4839
H9	2.7326	2.2020	1.0965	2.4775	2.4812	3.7479	3.1034	3.0948		1.8473
H10	3.4808	2.2234	1.0948	2.4833	3.7573	4.3490	3.7898	2.4839	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.802	C1	C2	S4	117.963
C1	C2	H8	115.650	C2	C1	H5	110.244
C2	C1	H6	111.668	C2	C1	H7	110.612
C2	C3	S4	66.270	C2	C3	H9	117.045
C2	C3	H10	119.066	C2	S4	C3	48.102
C3	C2	S4	65.628	C3	C2	H8	115.720
S4	C2	H8	112.569	S4	C3	H9	115.076
S4	C3	H10	115.628	H5	C1	H6	107.884
H5	C1	H7	108.544	H6	C1	H7	107.776
H9	C3	H10	114.920

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

using model chemistry: LSDA/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	-0.503
2	C	0.030
3	C	-0.287
4	S	-0.220
5	H	0.166
6	H	0.167
7	H	0.157
8	H	0.151
9	H	0.167
10	H	0.172

	x	y	z	Total
	-1.647	1.322	0.287	2.132
CHELPG
AIM
ESP

	x	y	z
x	8.413	-0.476	-0.176
y	-0.476	7.255	-0.011
z	-0.176	-0.011	6.116

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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