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	hartrees
Energy at 0K	-590.338303
Energy at 298.15K	-590.350751
HF Energy	-589.759685
Nuclear repulsion energy	309.946048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2991	42.23
2	A	3133	2980	10.69
3	A	3115	2964	24.17
4	A	3081	2931	14.07
5	A	3075	2925	19.01
6	A	3066	2917	14.10
7	A	1585	1507	6.34
8	A	1578	1501	9.87
9	A	1561	1485	9.82
10	A	1435	1365	0.16
11	A	1407	1339	4.16
12	A	1322	1257	2.44
13	A	1301	1237	3.13
14	A	1134	1079	1.67
15	A	1046	995	3.70
16	A	1007	958	7.46
17	A	871	829	3.94
18	A	811	772	2.12
19	A	667	634	3.58
20	A	519	493	0.61
21	A	371	353	0.57
22	A	351	334	0.07
23	A	188	179	1.87
24	A	3143	2990	2.40
25	A	3129	2976	14.93
26	A	3083	2933	24.82
27	A	3075	2925	22.57
28	A	1568	1492	2.58
29	A	1556	1481	1.85
30	A	1437	1367	0.25
31	A	1429	1359	0.08
32	A	1374	1307	15.98
33	A	1347	1282	0.63
34	A	1222	1162	0.00
35	A	1173	1116	1.27
36	A	1086	1033	0.11
37	A	969	921	1.44
38	A	929	884	4.50
39	A	829	788	0.00
40	A	699	664	0.47
41	A	414	394	0.30
42	A	245	233	0.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.518	0.000
C2	0.076	-1.740	0.000
C3	0.402	-0.942	1.289
C4	0.402	-0.942	-1.289
C5	-0.407	0.376	1.369
C6	-0.407	0.376	-1.369
H7	0.643	-2.680	0.000
H8	-0.993	-1.997	0.000
H9	-1.482	0.157	1.353
H10	-1.482	0.157	-1.353
H11	0.168	-1.557	2.169
H12	0.168	-1.557	-2.169
H13	1.472	-0.704	1.310
H14	1.472	-0.704	-1.310
H15	-0.178	0.913	-2.296
H16	-0.178	0.913	2.296

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2593	2.8058	2.8058	1.8291	1.8291	4.2469	3.6529	2.4246	2.4246	3.7663	3.7663	2.9700	2.9700	2.3810	2.3810
C2	3.2593		1.5510	1.5510	2.5663	2.5663	1.0974	1.0994	2.8032	2.8032	2.1784	2.1784	2.1771	2.1771	3.5183	3.5183
C3	2.8058	1.5510		2.5779	1.5479	3.0750	2.1775	2.1729	2.1818	3.4256	1.0985	3.5197	1.0966	2.8208	4.0778	2.1888
C4	2.8058	1.5510	2.5779		3.0750	1.5479	2.1775	2.1729	3.4256	2.1818	3.5197	1.0985	2.8208	1.0966	2.1888	4.0778
C5	1.8291	2.5663	1.5479	3.0750		2.7385	3.5091	2.8016	1.0971	2.9348	2.1688	4.0720	2.1680	3.4461	3.7115	1.0956
C6	1.8291	2.5663	3.0750	1.5479	2.7385		3.5091	2.8016	2.9348	1.0971	4.0720	2.1688	3.4461	2.1680	1.0956	3.7115
H7	4.2469	1.0974	2.1775	2.1775	3.5091	3.5091		1.7726	3.7940	3.7940	2.4880	2.4880	2.5117	2.5117	4.3424	4.3424
H8	3.6529	1.0994	2.1729	2.1729	2.8016	2.8016	1.7726		2.5905	2.5905	2.4991	2.4991	3.0767	3.0767	3.7957	3.7957
H9	2.4246	2.8032	2.1818	3.4256	1.0971	2.9348	3.7940	2.5905		2.7057	2.5150	4.2498	3.0774	4.0694	3.9479	1.7781
H10	2.4246	2.8032	3.4256	2.1818	2.9348	1.0971	3.7940	2.5905	2.7057		4.2498	2.5150	4.0694	3.0774	1.7781	3.9479
H11	3.7663	2.1784	1.0985	3.5197	2.1688	4.0720	2.4880	2.4991	2.5150	4.2498		4.3373	1.7789	3.8118	5.1141	2.4973
H12	3.7663	2.1784	3.5197	1.0985	4.0720	2.1688	2.4880	2.4991	4.2498	2.5150	4.3373		3.8118	1.7789	2.4973	5.1141
H13	2.9700	2.1771	1.0966	2.8208	2.1680	3.4461	2.5117	3.0767	3.0774	4.0694	1.7789	3.8118		2.6203	4.2828	2.5120
H14	2.9700	2.1771	2.8208	1.0966	3.4461	2.1680	2.5117	3.0767	4.0694	3.0774	3.8118	1.7789	2.6203		2.5120	4.2828
H15	2.3810	3.5183	4.0778	2.1888	3.7115	1.0956	4.3424	3.7957	3.9479	1.7781	5.1141	2.4973	4.2828	2.5120		4.5920
H16	2.3810	3.5183	2.1888	4.0778	1.0956	3.7115	4.3424	3.7957	1.7781	3.9479	2.4973	5.1141	2.5120	4.2828	4.5920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.110	S1	C5	H9	109.349
S1	C5	H16	106.274	S1	C6	C4	112.110
S1	C6	H10	109.349	S1	C6	H15	106.274
C2	C3	C5	111.813	C2	C3	H11	109.417
C2	C3	H13	109.436	C2	C4	C6	111.813
C2	C4	H12	109.417	C2	C4	H14	109.436
C3	C2	C4	112.410	C3	C2	H7	109.413
C3	C2	H8	108.944	C3	C5	H9	109.981
C3	C5	H16	110.623	C4	C2	H7	109.413
C4	C2	H8	108.944	C4	C6	H10	109.981
C4	C6	H15	110.623	C5	S1	C6	96.937
C5	C3	H11	108.888	C5	C3	H13	108.942
C6	C4	H12	108.888	C6	C4	H14	108.942
H7	C2	H8	107.596	H9	C5	H16	108.376
H10	C6	H15	108.376	H11	C3	H13	108.273
H12	C4	H14	108.273

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

using model chemistry: MP2/3-21G*

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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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)