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	hartrees
Energy at 0K	-516.153661
Energy at 298.15K	-516.160267
Nuclear repulsion energy	159.190948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3094	8.30
2	A	3142	3036	20.41
3	A	3115	3011	22.36
4	A	3110	3005	10.92
5	A	3088	2984	18.70
6	A	3025	2923	33.59
7	A	1514	1463	7.83
8	A	1507	1457	4.37
9	A	1496	1445	7.30
10	A	1431	1382	4.92
11	A	1394	1347	7.67
12	A	1200	1160	3.59
13	A	1197	1157	3.39
14	A	1103	1066	26.33
15	A	1070	1034	10.93
16	A	1029	994	4.86
17	A	945	913	5.86
18	A	931	900	3.93
19	A	886	856	2.70
20	A	633	611	10.20
21	A	600	579	20.14
22	A	390	376	0.25
23	A	299	289	1.60
24	A	232	224	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.783	-0.310	-0.177
C2	-0.522	0.167	0.501
C3	0.362	1.156	-0.153
S4	1.101	-0.526	-0.054
H5	-1.647	-0.378	-1.258
H6	-2.079	-1.296	0.187
H7	-2.606	0.384	0.025
H8	-0.582	0.236	1.584
H9	0.106	1.482	-1.156
H10	0.850	1.908	0.457

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5091	2.5979	2.8941	1.0921	1.0923	1.0961	2.2002	2.7819	3.5006
C2	1.5091		1.4785	1.8498	2.1586	2.1601	2.1491	1.0866	2.2066	2.2167
C3	2.5979	1.4785		1.8394	2.7587	3.4767	3.0723	2.1802	1.0854	1.0846
S4	2.8941	1.8498	1.8394		3.0041	3.2807	3.8181	2.4685	2.4970	2.4997
H5	1.0921	2.1586	2.7587	3.0041		1.7667	1.7743	3.0969	2.5580	3.7953
H6	1.0923	2.1601	3.4767	3.2807	1.7667		1.7688	2.5574	3.7815	4.3498
H7	1.0961	2.1491	3.0723	3.8181	1.7743	1.7688		2.5594	3.1560	3.8021
H8	2.2002	1.0866	2.1802	2.4685	3.0969	2.5574	2.5594		3.0876	2.4729
H9	2.7819	2.2066	1.0854	2.4970	2.5580	3.7815	3.1560	3.0876		1.8268
H10	3.5006	2.2167	1.0846	2.4997	3.7953	4.3498	3.8021	2.4729	1.8268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.817	C1	C2	S4	118.647
C1	C2	H8	114.939	C2	C1	H5	111.154
C2	C1	H6	111.260	C2	C1	H7	110.150
C2	C3	S4	66.745	C2	C3	H9	117.967
C2	C3	H10	118.934	C2	S4	C3	47.249
C3	C2	S4	66.007	C3	C2	H8	115.569
S4	C2	H8	111.775	S4	C3	H9	114.777
S4	C3	H10	115.036	H5	C1	H6	107.954
H5	C1	H7	108.352	H6	C1	H7	107.853
H9	C3	H10	114.672

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.591	-0.282
2	C	-0.315	0.128
3	C	-0.497	-0.304
4	S	0.006	-0.214
5	H	0.223	0.080
6	H	0.225	0.104
7	H	0.212	0.086
8	H	0.244	0.073
9	H	0.245	0.178
10	H	0.249	0.149

	x	y	z	Total
	-1.795	1.448	0.291	2.325
CHELPG
AIM
ESP	-1.822	1.458	0.346	2.359

	x	y	z
x	8.655	-0.764	-0.327
y	-0.764	7.392	-0.057
z	-0.327	-0.057	5.741

<r²>	105.019
(<r²>)^1/2	10.248

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

using model chemistry: B3LYP/6-311G*

States and conformations

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