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	hartrees
Energy at 0K	-594.861314
Energy at 298.15K	-594.873589
HF Energy	-594.861314
Nuclear repulsion energy	311.097846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2988	17.32
2	A'	3058	2959	67.16
3	A'	3048	2949	52.03
4	A'	3023	2925	15.89
5	A'	3011	2913	20.23
6	A'	2998	2901	17.90
7	A'	1496	1448	2.75
8	A'	1484	1436	10.34
9	A'	1470	1423	6.50
10	A'	1383	1338	1.28
11	A'	1336	1293	3.91
12	A'	1264	1223	1.52
13	A'	1241	1201	4.51
14	A'	1079	1044	1.77
15	A'	1021	988	0.64
16	A'	980	948	7.24
17	A'	837	809	2.70
18	A'	813	786	1.82
19	A'	643	622	3.63
20	A'	501	484	0.75
21	A'	354	342	0.54
22	A'	342	331	0.02
23	A'	172	167	1.77
24	A"	3090	2989	12.71
25	A"	3050	2951	21.05
26	A"	3025	2926	15.90
27	A"	3011	2913	51.81
28	A"	1477	1429	3.50
29	A"	1467	1419	1.44
30	A"	1384	1339	0.02
31	A"	1375	1330	0.09
32	A"	1299	1257	16.18
33	A"	1289	1248	3.12
34	A"	1162	1124	0.09
35	A"	1102	1066	0.65
36	A"	1081	1046	0.07
37	A"	934	904	0.24
38	A"	911	882	3.89
39	A"	797	771	0.05
40	A"	677	655	0.60
41	A"	402	389	0.14
42	A"	230	223	0.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.750	-1.317	0.000
C2	0.807	1.524	0.000
C3	0.140	1.012	1.280
C4	0.140	1.012	-1.280
C5	0.140	-0.511	1.382
C6	0.140	-0.511	-1.382
H7	0.801	2.616	0.000
H8	1.861	1.222	0.000
H9	1.162	-0.896	1.413
H10	1.162	-0.896	-1.413
H11	0.662	1.420	2.150
H12	0.662	1.420	-2.150
H13	-0.890	1.372	1.327
H14	-0.890	1.372	-1.327
H15	-0.366	-0.846	-2.287
H16	-0.366	-0.846	2.287

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2399	2.8026	2.8026	1.8310	1.8310	4.2277	3.6422	2.4145	2.4145	3.7567	3.7567	3.0023	3.0023	2.3665	2.3665
C2	3.2399		1.5318	1.5318	2.5492	2.5492	1.0919	1.0955	2.8247	2.8247	2.1574	2.1574	2.1603	2.1603	3.4964	3.4964
C3	2.8026	1.5318		2.5601	1.5265	3.0673	2.1560	2.1550	2.1683	3.4552	1.0940	3.4937	1.0927	2.8264	4.0537	2.1731
C4	2.8026	1.5318	2.5601		3.0673	1.5265	2.1560	2.1550	3.4552	2.1683	3.4937	1.0940	2.8264	1.0927	2.1731	4.0537
C5	1.8310	2.5492	1.5265	3.0673		2.7649	3.4823	2.8067	1.0923	3.0015	2.1435	4.0600	2.1476	3.4569	3.7194	1.0893
C6	1.8310	2.5492	3.0673	1.5265	2.7649		3.4823	2.8067	3.0015	1.0923	4.0600	2.1435	3.4569	2.1476	1.0893	3.7194
H7	4.2277	1.0919	2.1560	2.1560	3.4823	3.4823		1.7505	3.8027	3.8027	2.4638	2.4638	2.4836	2.4836	4.3102	4.3102
H8	3.6422	1.0955	2.1550	2.1550	2.8067	2.8067	1.7505		2.6409	2.6409	2.4695	2.4695	3.0581	3.0581	3.8037	3.8037
H9	2.4145	2.8247	2.1683	3.4552	1.0923	3.0015	3.8027	2.6409		2.8268	2.4819	4.2796	3.0601	4.1069	4.0038	1.7606
H10	2.4145	2.8247	3.4552	2.1683	3.0015	1.0923	3.8027	2.6409	2.8268		4.2796	2.4819	4.1069	3.0601	1.7606	4.0038
H11	3.7567	2.1574	1.0940	3.4937	2.1435	4.0600	2.4638	2.4695	2.4819	4.2796		4.3001	1.7580	3.8083	5.0877	2.4930
H12	3.7567	2.1574	3.4937	1.0940	4.0600	2.1435	2.4638	2.4695	4.2796	2.4819	4.3001		3.8083	1.7580	2.4930	5.0877
H13	3.0023	2.1603	1.0927	2.8264	2.1476	3.4569	2.4836	3.0581	3.0601	4.1069	1.7580	3.8083		2.6540	4.2730	2.4736
H14	3.0023	2.1603	2.8264	1.0927	3.4569	2.1476	2.4836	3.0581	4.1069	3.0601	3.8083	1.7580	2.6540		2.4736	4.2730
H15	2.3665	3.4964	4.0537	2.1731	3.7194	1.0893	4.3102	3.8037	4.0038	1.7606	5.0877	2.4930	4.2730	2.4736		4.5743
H16	2.3665	3.4964	2.1731	4.0537	1.0893	3.7194	4.3102	3.8037	1.7606	4.0038	2.4930	5.0877	2.4736	4.2730	4.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.862	S1	C5	H9	108.724
S1	C5	H16	105.425	S1	C6	C4	112.862
S1	C6	H10	108.724	S1	C6	H15	105.425
C2	C3	C5	112.930	C2	C3	H11	109.365
C2	C3	H13	109.671	C2	C4	C6	112.930
C2	C4	H12	109.365	C2	C4	H14	109.671
C3	C2	C4	113.369	C3	C2	H7	109.370
C3	C2	H8	109.087	C3	C5	H9	110.694
C3	C5	H16	111.257	C4	C2	H7	109.370
C4	C2	H8	109.087	C4	C6	H10	110.694
C4	C6	H15	111.257	C5	S1	C6	98.053
C5	C3	H11	108.639	C5	C3	H13	109.041
C6	C4	H12	108.639	C6	C4	H14	109.041
H7	C2	H8	106.314	H9	C5	H16	107.612
H10	C6	H15	107.612	H11	C3	H13	107.017
H12	C4	H14	107.017

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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