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	hartrees
Energy at 0K	-514.656207
Energy at 298.15K	-514.663062
Nuclear repulsion energy	161.042762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3048	4.35
2	A	3292	2991	16.18
3	A	3268	2969	19.17
4	A	3240	2943	17.47
5	A	3215	2921	22.53
6	A	3154	2866	37.30
7	A	1617	1469	3.55
8	A	1613	1465	6.82
9	A	1599	1453	5.62
10	A	1545	1404	2.80
11	A	1497	1361	7.05
12	A	1290	1172	2.32
13	A	1270	1154	3.84
14	A	1209	1098	21.00
15	A	1163	1057	4.70
16	A	1110	1008	2.49
17	A	1015	923	1.93
18	A	994	903	1.78
19	A	944	857	1.45
20	A	701	637	3.36
21	A	646	587	44.19
22	A	410	373	0.09
23	A	327	297	1.89
24	A	245	223	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.774	-0.293	-0.176
C2	-0.506	0.164	0.499
C3	0.382	1.140	-0.151
S4	1.077	-0.527	-0.055
H5	-1.639	-0.359	-1.247
H6	-2.076	-1.265	0.189
H7	-2.576	0.410	0.029
H8	-0.568	0.236	1.569
H9	0.127	1.470	-1.141
H10	0.874	1.875	0.456

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5073	2.5884	2.8632	1.0818	1.0824	1.0859	2.1863	2.7655	3.4795
C2	1.5073		1.4709	1.8138	2.1465	2.1461	2.1368	1.0747	2.1894	2.1985
C3	2.5884	1.4709		1.8082	2.7446	3.4561	3.0519	2.1635	1.0736	1.0729
S4	2.8632	1.8138	1.8082		2.9709	3.2481	3.7721	2.4348	2.4630	2.4642
H5	1.0818	2.1465	2.7446	2.9709		1.7539	1.7608	3.0717	2.5445	3.7691
H6	1.0824	2.1461	3.4561	3.2481	1.7539		1.7557	2.5366	3.7554	4.3171
H7	1.0859	2.1368	3.0519	3.7721	1.7608	1.7557		2.5363	3.1299	3.7717
H8	2.1863	1.0747	2.1635	2.4348	3.0717	2.5366	2.5363		3.0577	2.4507
H9	2.7655	2.1894	1.0736	2.4630	2.5445	3.7554	3.1299	3.0577		1.8084
H10	3.4795	2.1985	1.0729	2.4642	3.7691	4.3171	3.7717	2.4507	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.713	C1	C2	S4	118.819
C1	C2	H8	114.687	C2	C1	H5	110.931
C2	C1	H6	110.869	C2	C1	H7	109.910
C2	C3	S4	66.243	C2	C3	H9	117.890
C2	C3	H10	118.764	C2	S4	C3	47.918
C3	C2	S4	65.840	C3	C2	H8	115.525
S4	C2	H8	112.357	S4	C3	H9	115.059
S4	C3	H10	115.197	H5	C1	H6	108.273
H5	C1	H7	108.639	H6	C1	H7	108.138
H9	C3	H10	114.806

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.398
2	C	0.174
3	C	-0.236
4	S	-0.284
5	H	0.129
6	H	0.119
7	H	0.134
8	H	0.106
9	H	0.126
10	H	0.131

	x	y	z	Total
	-1.777	1.478	0.303	2.331
CHELPG
AIM
ESP

	x	y	z
x	9.018	-0.573	-0.167
y	-0.573	7.971	0.049
z	-0.167	0.049	6.833

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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