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	hartrees
Energy at 0K	-593.493039
Energy at 298.15K	-593.505521
HF Energy	-592.680660
Nuclear repulsion energy	312.773082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	2989	21.33
2	A	3154	2972	37.21
3	A	3141	2959	27.03
4	A	3101	2922	18.90
5	A	3093	2914	20.57
6	A	3084	2906	18.04
7	A	1559	1469	2.31
8	A	1547	1457	12.04
9	A	1529	1441	9.24
10	A	1432	1349	0.38
11	A	1395	1314	6.08
12	A	1316	1240	0.58
13	A	1290	1215	6.90
14	A	1131	1066	2.50
15	A	1070	1009	0.57
16	A	1014	956	9.54
17	A	867	816	4.85
18	A	856	806	0.70
19	A	699	659	2.93
20	A	519	489	0.48
21	A	377	355	0.38
22	A	355	334	0.13
23	A	191	180	1.92
24	A	3173	2990	5.89
25	A	3149	2967	15.34
26	A	3104	2925	18.21
27	A	3093	2914	34.45
28	A	1539	1450	3.42
29	A	1524	1436	1.01
30	A	1436	1353	0.13
31	A	1414	1332	0.19
32	A	1358	1280	17.47
33	A	1331	1254	2.40
34	A	1210	1141	0.00
35	A	1146	1080	0.49
36	A	1135	1069	0.32
37	A	984	927	0.15
38	A	948	893	3.99
39	A	832	784	0.08
40	A	730	688	0.16
41	A	404	381	0.32
42	A	249	234	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.506	0.000
C2	0.070	-1.718	0.000
C3	0.387	-0.936	1.273
C4	0.387	-0.936	-1.273
C5	-0.390	0.372	1.359
C6	-0.390	0.372	-1.359
H7	0.628	-2.661	0.000
H8	-0.996	-1.987	0.000
H9	-1.469	0.173	1.368
H10	-1.469	0.173	-1.368
H11	0.149	-1.549	2.151
H12	0.149	-1.549	-2.151
H13	1.461	-0.716	1.312
H14	1.461	-0.716	-1.312
H15	-0.149	0.909	-2.282
H16	-0.149	0.909	2.282

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2245	2.7802	2.7802	1.8127	1.8127	4.2137	3.6316	2.4090	2.4090	3.7390	3.7390	2.9650	2.9650	2.3630	2.3630
C2	3.2245		1.5275	1.5275	2.5352	2.5352	1.0959	1.0987	2.7953	2.7953	2.1588	2.1588	2.1585	2.1585	3.4862	3.4862
C3	2.7802	1.5275		2.5455	1.5237	3.0401	2.1575	2.1535	2.1641	3.4126	1.0973	3.4862	1.0961	2.8071	4.0400	2.1695
C4	2.7802	1.5275	2.5455		3.0401	1.5237	2.1575	2.1535	3.4126	2.1641	3.4862	1.0973	2.8071	1.0961	2.1695	4.0400
C5	1.8127	2.5352	1.5237	3.0401		2.7188	3.4761	2.7888	1.0965	2.9392	2.1466	4.0376	2.1476	3.4272	3.6883	1.0941
C6	1.8127	2.5352	3.0401	1.5237	2.7188		3.4761	2.7888	2.9392	1.0965	4.0376	2.1466	3.4272	2.1476	1.0941	3.6883
H7	4.2137	1.0959	2.1575	2.1575	3.4761	3.4761		1.7584	3.7815	3.7815	2.4680	2.4680	2.4890	2.4890	4.3072	4.3072
H8	3.6316	1.0987	2.1535	2.1535	2.7888	2.7888	1.7584		2.5999	2.5999	2.4754	2.4754	3.0607	3.0607	3.7824	3.7824
H9	2.4090	2.7953	2.1641	3.4126	1.0965	2.9392	3.7815	2.5999		2.7352	2.4895	4.2382	3.0618	4.0683	3.9496	1.7660
H10	2.4090	2.7953	3.4126	2.1641	2.9392	1.0965	3.7815	2.5999	2.7352		4.2382	2.4895	4.0683	3.0618	1.7660	3.9496
H11	3.7390	2.1588	1.0973	3.4862	2.1466	4.0376	2.4680	2.4754	2.4895	4.2382		4.3014	1.7655	3.7951	5.0770	2.4795
H12	3.7390	2.1588	3.4862	1.0973	4.0376	2.1466	2.4680	2.4754	4.2382	2.4895	4.3014		3.7951	1.7655	2.4795	5.0770
H13	2.9650	2.1585	1.0961	2.8071	2.1476	3.4272	2.4890	3.0607	3.0618	4.0683	1.7655	3.7951		2.6237	4.2595	2.4842
H14	2.9650	2.1585	2.8071	1.0961	3.4272	2.1476	2.4890	3.0607	4.0683	3.0618	3.7951	1.7655	2.6237		2.4842	4.2595
H15	2.3630	3.4862	4.0400	2.1695	3.6883	1.0941	4.3072	3.7824	3.9496	1.7660	5.0770	2.4795	4.2595	2.4842		4.5631
H16	2.3630	3.4862	2.1695	4.0400	1.0941	3.6883	4.3072	3.7824	1.7660	3.9496	2.4795	5.0770	2.4842	4.2595	4.5631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.589	S1	C5	H9	109.312
S1	C5	H16	106.112	S1	C6	C4	112.589
S1	C6	H10	109.312	S1	C6	H15	106.112
C2	C3	C5	112.386	C2	C3	H11	109.575
C2	C3	H13	109.624	C2	C4	C6	112.386
C2	C4	H12	109.575	C2	C4	H14	109.624
C3	C2	C4	112.866	C3	C2	H7	109.556
C3	C2	H8	109.082	C3	C5	H9	110.298
C3	C5	H16	110.876	C4	C2	H7	109.556
C4	C2	H8	109.082	C4	C6	H10	110.298
C4	C6	H15	110.876	C5	S1	C6	97.166
C5	C3	H11	108.879	C5	C3	H13	109.031
C6	C4	H12	108.879	C6	C4	H14	109.031
H7	C2	H8	106.496	H9	C5	H16	107.446
H10	C6	H15	107.446	H11	C3	H13	107.206
H12	C4	H14	107.206

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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