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	hartrees
Energy at 0K	-516.089878
Energy at 298.15K	-516.096353
Nuclear repulsion energy	158.096924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3109	7.05
2	A	3059	3050	19.34
3	A	3038	3029	19.71
4	A	3028	3019	9.79
5	A	3004	2995	15.60
6	A	2945	2936	32.57
7	A	1463	1458	5.51
8	A	1453	1449	3.81
9	A	1443	1439	4.92
10	A	1377	1373	3.87
11	A	1346	1342	9.27
12	A	1158	1154	0.99
13	A	1153	1149	2.50
14	A	1059	1056	19.61
15	A	1029	1026	6.00
16	A	987	984	2.14
17	A	910	907	4.30
18	A	892	889	1.81
19	A	849	847	3.26
20	A	597	596	7.27
21	A	562	560	17.02
22	A	378	376	0.19
23	A	287	287	2.20
24	A	220	220	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.794	-0.316	-0.178
C2	-0.530	0.172	0.501
C3	0.360	1.166	-0.154
S4	1.112	-0.529	-0.053
H5	-1.657	-0.386	-1.263
H6	-2.087	-1.306	0.193
H7	-2.624	0.378	0.025
H8	-0.590	0.237	1.587
H9	0.108	1.490	-1.162
H10	0.850	1.919	0.460

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5159	2.6150	2.9166	1.0958	1.0963	1.1006	2.2075	2.8018	3.5209
C2	1.5159		1.4861	1.8688	2.1664	2.1679	2.1570	1.0900	2.2160	2.2271
C3	2.6150	1.4861		1.8562	2.7762	3.4948	3.0914	2.1899	1.0889	1.0882
S4	2.9166	1.8688	1.8562		3.0253	3.3007	3.8448	2.4848	2.5123	2.5148
H5	1.0958	2.1664	2.7762	3.0253		1.7752	1.7827	3.1066	2.5777	3.8167
H6	1.0963	2.1679	3.4948	3.3007	1.7752		1.7749	2.5618	3.8037	4.3696
H7	1.1006	2.1570	3.0914	3.8448	1.7827	1.7749		2.5679	3.1798	3.8250
H8	2.2075	1.0900	2.1899	2.4848	3.1066	2.5618	2.5679		3.1009	2.4847
H9	2.8018	2.2160	1.0889	2.5123	2.5777	3.8037	3.1798	3.1009		1.8345
H10	3.5209	2.2271	1.0882	2.5148	3.8167	4.3696	3.8250	2.4847	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.170	C1	C2	S4	118.647
C1	C2	H8	114.814	C2	C1	H5	111.072
C2	C1	H6	111.168	C2	C1	H7	110.043
C2	C3	S4	66.933	C2	C3	H9	117.933
C2	C3	H10	118.976	C2	S4	C3	47.026
C3	C2	S4	66.041	C3	C2	H8	115.580
S4	C2	H8	111.505	S4	C3	H9	114.561
S4	C3	H10	114.800	H5	C1	H6	108.156
H5	C1	H7	108.510	H6	C1	H7	107.784
H9	C3	H10	114.836

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

using model chemistry: BLYP/cc-pVTZ

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	-0.258
2	C	-0.036
3	C	-0.161
4	S	-0.159
5	H	0.096
6	H	0.100
7	H	0.089
8	H	0.113
9	H	0.105
10	H	0.110

	x	y	z	Total
	-1.626	1.283	0.269	2.089
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>	106.129
(<r²>)^1/2	10.302

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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