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	hartrees
Energy at 0K	-593.635642
Energy at 298.15K	-593.648059
HF Energy	-592.750160
Nuclear repulsion energy	312.547951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	2988	27.27
2	A	3129	2973	39.96
3	A	3117	2961	30.17
4	A	3072	2919	22.32
5	A	3065	2913	26.54
6	A	3057	2905	19.94
7	A	1508	1433	2.15
8	A	1495	1421	11.09
9	A	1477	1403	8.59
10	A	1400	1330	0.41
11	A	1369	1300	6.69
12	A	1292	1228	0.70
13	A	1266	1203	7.14
14	A	1108	1052	3.23
15	A	1054	1002	1.02
16	A	995	945	9.33
17	A	848	805	3.78
18	A	839	797	0.63
19	A	693	659	2.84
20	A	506	481	0.48
21	A	371	352	0.13
22	A	346	329	0.07
23	A	185	175	1.64
24	A	3146	2989	6.83
25	A	3123	2968	18.52
26	A	3074	2921	21.25
27	A	3066	2913	39.25
28	A	1489	1414	2.64
29	A	1470	1397	0.95
30	A	1407	1337	0.08
31	A	1384	1315	0.01
32	A	1329	1263	17.92
33	A	1306	1241	1.07
34	A	1186	1127	0.09
35	A	1129	1073	0.30
36	A	1117	1062	0.30
37	A	968	920	0.48
38	A	923	877	2.74
39	A	811	771	0.09
40	A	718	682	0.13
41	A	388	368	0.25
42	A	244	232	0.32

Atom	x (Å)	y (Å)	z (Å)
S1	-0.779	-1.290	0.000
C2	0.823	1.515	0.000
C3	0.148	1.002	1.276
C4	0.148	1.002	-1.276
C5	0.148	-0.523	1.356
C6	0.148	-0.523	-1.356
H7	0.820	2.611	0.000
H8	1.876	1.199	0.000
H9	1.177	-0.903	1.349
H10	1.177	-0.903	-1.349
H11	0.669	1.406	2.154
H12	0.669	1.406	-2.154
H13	-0.887	1.360	1.310
H14	-0.887	1.360	-1.310
H15	-0.328	-0.863	-2.280
H16	-0.328	-0.863	2.280

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2307	2.7826	2.7826	1.8128	1.8128	4.2161	3.6396	2.4075	2.4075	3.7419	3.7419	2.9587	2.9587	2.3630	2.3630
C2	3.2307		1.5315	1.5315	2.5392	2.5392	1.0957	1.0990	2.7914	2.7914	2.1620	2.1620	2.1602	2.1602	3.4897	3.4897
C3	2.7826	1.5315		2.5511	1.5274	3.0413	2.1600	2.1564	2.1664	3.4023	1.0975	3.4919	1.0964	2.8084	4.0430	2.1711
C4	2.7826	1.5315	2.5511		3.0413	1.5274	2.1600	2.1564	3.4023	2.1664	3.4919	1.0975	2.8084	1.0964	2.1711	4.0430
C5	1.8128	2.5392	1.5274	3.0413		2.7112	3.4800	2.7908	1.0967	2.9184	2.1512	4.0380	2.1497	3.4243	3.6823	1.0941
C6	1.8128	2.5392	3.0413	1.5274	2.7112		3.4800	2.7908	2.9184	1.0967	4.0380	2.1512	3.4243	2.1497	1.0941	3.6823
H7	4.2161	1.0957	2.1600	2.1600	3.4800	3.4800		1.7628	3.7807	3.7807	2.4726	2.4726	2.4891	2.4891	4.3106	4.3106
H8	3.6396	1.0990	2.1564	2.1564	2.7908	2.7908	1.7628		2.5937	2.5937	2.4776	2.4776	3.0623	3.0623	3.7827	3.7827
H9	2.4075	2.7914	2.1664	3.4023	1.0967	2.9184	3.7807	2.5937		2.6978	2.4971	4.2256	3.0635	4.0565	3.9290	1.7707
H10	2.4075	2.7914	3.4023	2.1664	2.9184	1.0967	3.7807	2.5937	2.6978		4.2256	2.4971	4.0565	3.0635	1.7707	3.9290
H11	3.7419	2.1620	1.0975	3.4919	2.1512	4.0380	2.4726	2.4776	2.4971	4.2256		4.3074	1.7705	3.7976	5.0789	2.4809
H12	3.7419	2.1620	3.4919	1.0975	4.0380	2.1512	2.4726	2.4776	4.2256	2.4971	4.3074		3.7976	1.7705	2.4809	5.0789
H13	2.9587	2.1602	1.0964	2.8084	2.1497	3.4243	2.4891	3.0623	3.0635	4.0565	1.7705	3.7976		2.6205	4.2593	2.4886
H14	2.9587	2.1602	2.8084	1.0964	3.4243	2.1497	2.4891	3.0623	4.0565	3.0635	3.7976	1.7705	2.6205		2.4886	4.2593
H15	2.3630	3.4897	4.0430	2.1711	3.6823	1.0941	4.3106	3.7827	3.9290	1.7707	5.0789	2.4809	4.2593	2.4886		4.5598
H16	2.3630	3.4897	2.1711	4.0430	1.0941	3.6823	4.3106	3.7827	1.7707	3.9290	2.4809	5.0789	2.4886	4.2593	4.5598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.551	S1	C5	H9	109.191
S1	C5	H16	106.111	S1	C6	C4	112.551
S1	C6	H10	109.191	S1	C6	H15	106.111
C2	C3	C5	112.216	C2	C3	H11	109.538
C2	C3	H13	109.464	C2	C4	C6	112.216
C2	C4	H12	109.538	C2	C4	H14	109.464
C3	C2	C4	112.793	C3	C2	H7	109.487
C3	C2	H8	109.013	C3	C5	H9	110.213
C3	C5	H16	110.740	C4	C2	H7	109.487
C4	C2	H8	109.013	C4	C6	H10	110.213
C4	C6	H15	110.740	C5	S1	C6	96.799
C5	C3	H11	108.975	C5	C3	H13	108.926
C6	C4	H12	108.975	C6	C4	H14	108.926
H7	C2	H8	106.870	H9	C5	H16	107.852
H10	C6	H15	107.852	H11	C3	H13	107.609
H12	C4	H14	107.609

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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