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	hartrees
Energy at 0K	-516.124826
Energy at 298.15K	-516.131495
Nuclear repulsion energy	160.297763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3085	7.13
2	A	3171	3027	20.49
3	A	3145	3002	15.34
4	A	3141	2998	15.21
5	A	3125	2982	16.07
6	A	3053	2914	30.34
7	A	1517	1448	7.75
8	A	1511	1442	5.36
9	A	1497	1429	8.23
10	A	1435	1370	6.14
11	A	1397	1333	6.81
12	A	1215	1160	4.26
13	A	1202	1147	2.44
14	A	1111	1060	24.91
15	A	1076	1026	11.01
16	A	1035	987	6.01
17	A	952	909	5.32
18	A	938	896	4.54
19	A	902	861	2.21
20	A	671	640	10.46
21	A	636	607	18.05
22	A	388	371	0.23
23	A	303	290	1.53
24	A	236	226	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.772	-0.299	-0.177
C2	-0.514	0.163	0.502
C3	0.373	1.145	-0.152
S4	1.085	-0.526	-0.055
H5	-1.630	-0.366	-1.257
H6	-2.078	-1.282	0.184
H7	-2.588	0.402	0.022
H8	-0.573	0.235	1.584
H9	0.112	1.474	-1.152
H10	0.865	1.894	0.459

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5022	2.5859	2.8685	1.0912	1.0911	1.0947	2.1961	2.7648	3.4874
C2	1.5022		1.4764	1.8282	2.1495	2.1532	2.1425	1.0860	2.2019	2.2129
C3	2.5859	1.4764		1.8188	2.7419	3.4660	3.0582	2.1771	1.0848	1.0840
S4	2.8685	1.8282	1.8188		2.9739	3.2612	3.7897	2.4527	2.4803	2.4831
H5	1.0912	2.1495	2.7419	2.9739		1.7649	1.7729	3.0903	2.5365	3.7781
H6	1.0911	2.1532	3.4660	3.2612	1.7649		1.7676	2.5547	3.7656	4.3383
H7	1.0947	2.1425	3.0582	3.7897	1.7729	1.7676		2.5552	3.1335	3.7864
H8	2.1961	1.0860	2.1771	2.4527	3.0903	2.5547	2.5552		3.0813	2.4670
H9	2.7648	2.2019	1.0848	2.4803	2.5365	3.7656	3.1335	3.0813		1.8269
H10	3.4874	2.2129	1.0840	2.4831	3.7781	4.3383	3.7864	2.4670	1.8269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.493	C1	C2	S4	118.598
C1	C2	H8	115.150	C2	C1	H5	110.966
C2	C1	H6	111.275	C2	C1	H7	110.199
C2	C3	S4	66.456	C2	C3	H9	117.755
C2	C3	H10	118.807	C2	S4	C3	47.759
C3	C2	S4	65.785	C3	C2	H8	115.501
S4	C2	H8	112.101	S4	C3	H9	114.992
S4	C3	H10	115.266	H5	C1	H6	107.948
H5	C1	H7	108.407	H6	C1	H7	107.934
H9	C3	H10	114.782

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

using model chemistry: mPW1PW91/6-311G*

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
1	C	-0.627
2	C	-0.359
3	C	-0.527
4	S	0.023
5	H	0.237
6	H	0.241
7	H	0.228
8	H	0.260
9	H	0.260
10	H	0.264

	x	y	z	Total
	-1.766	1.442	0.284	2.297
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	103.542
(<r²>)^1/2	10.176

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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