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	hartrees
Energy at 0K	-516.099501
Energy at 298.15K	-516.106148
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3111	2.94
2	A	3182	3048	15.04
3	A	3159	3026	9.35
4	A	3149	3016	14.77
5	A	3137	3005	11.77
6	A	3055	2927	27.37
7	A	1479	1417	3.64
8	A	1469	1407	8.42
9	A	1452	1391	5.97
10	A	1404	1345	6.66
11	A	1365	1308	5.29
12	A	1204	1154	2.00
13	A	1181	1132	1.06
14	A	1083	1038	16.67
15	A	1051	1007	5.66
16	A	1008	966	3.37
17	A	933	893	3.66
18	A	920	881	2.10
19	A	890	853	1.79
20	A	675	646	9.33
21	A	640	613	16.68
22	A	379	363	0.15
23	A	302	289	1.86
24	A	233	223	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.769	-0.299	-0.178
C2	-0.515	0.168	0.503
C3	0.376	1.147	-0.154
S4	1.082	-0.528	-0.054
H5	-1.612	-0.370	-1.259
H6	-2.074	-1.284	0.191
H7	-2.588	0.406	0.015
H8	-0.573	0.240	1.589
H9	0.113	1.471	-1.159
H10	0.876	1.894	0.458

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5013	2.5863	2.8621	1.0946	1.0946	1.0982	2.2007	2.7635	3.4941
C2	1.5013		1.4771	1.8289	2.1446	2.1530	2.1428	1.0899	2.2035	2.2169
C3	2.5863	1.4771		1.8200	2.7339	3.4677	3.0591	2.1816	1.0888	1.0878
S4	2.8621	1.8289	1.8200		2.9553	3.2541	3.7871	2.4554	2.4811	2.4839
H5	1.0946	2.1446	2.7339	2.9553		1.7747	1.7824	3.0927	2.5252	3.7772
H6	1.0946	2.1530	3.4677	3.2541	1.7747		1.7749	2.5553	3.7674	4.3439
H7	1.0982	2.1428	3.0591	3.7871	1.7824	1.7749		2.5623	3.1314	3.7958
H8	2.2007	1.0899	2.1816	2.4554	3.0927	2.5553	2.5623		3.0886	2.4726
H9	2.7635	2.2035	1.0888	2.4811	2.5252	3.7674	3.1314	3.0886		1.8378
H10	3.4941	2.2169	1.0878	2.4839	3.7772	4.3439	3.7958	2.4726	1.8378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.527	C1	C2	S4	118.174
C1	C2	H8	115.348	C2	C1	H5	110.428
C2	C1	H6	111.103	C2	C1	H7	110.074
C2	C3	S4	66.434	C2	C3	H9	117.556
C2	C3	H10	118.829	C2	S4	C3	47.758
C3	C2	S4	65.807	C3	C2	H8	115.565
S4	C2	H8	112.044	S4	C3	H9	114.727
S4	C3	H10	115.006	H5	C1	H6	108.323
H5	C1	H7	108.753	H6	C1	H7	108.085
H9	C3	H10	115.207

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.510
2	C	0.356
3	C	0.895
4	S	0.076
5	H	-0.215
6	H	-0.118
7	H	-0.103
8	H	-0.509
9	H	-0.458
10	H	-0.434

	x	y	z	Total
	-1.649	1.330	0.278	2.136
CHELPG
AIM
ESP

	x	y	z
x	9.668	-0.525	-0.123
y	-0.525	8.430	0.063
z	-0.123	0.063	7.298

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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