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	hartrees
Energy at 0K	-593.087530
Energy at 298.15K	-593.099847
HF Energy	-592.563621
Nuclear repulsion energy	305.450337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3000	20.35
2	A	3106	2951	69.17
3	A	3091	2937	29.74
4	A	3082	2929	14.86
5	A	3044	2892	20.77
6	A	3033	2882	20.74
7	A	1565	1487	4.43
8	A	1559	1481	8.59
9	A	1538	1461	9.42
10	A	1438	1366	1.35
11	A	1389	1320	6.86
12	A	1308	1242	3.03
13	A	1281	1217	3.22
14	A	1124	1068	2.28
15	A	1068	1015	0.76
16	A	1008	958	10.23
17	A	867	824	4.69
18	A	825	784	1.30
19	A	622	591	3.45
20	A	509	484	0.57
21	A	357	339	0.38
22	A	339	322	0.15
23	A	171	162	2.08
24	A	3158	3000	9.17
25	A	3100	2945	26.81
26	A	3084	2930	9.32
27	A	3043	2892	43.67
28	A	1550	1473	2.20
29	A	1533	1457	1.01
30	A	1435	1364	0.00
31	A	1424	1353	0.52
32	A	1358	1290	22.68
33	A	1331	1264	1.06
34	A	1205	1145	0.03
35	A	1152	1094	0.86
36	A	1119	1063	0.21
37	A	969	920	0.02
38	A	945	898	5.54
39	A	827	785	0.19
40	A	653	621	1.22
41	A	398	379	0.26
42	A	236	224	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.564	0.000
C2	0.062	-1.747	0.000
C3	0.393	-0.962	1.294
C4	0.393	-0.962	-1.294
C5	-0.395	0.354	1.417
C6	-0.395	0.354	-1.417
H7	0.620	-2.696	0.000
H8	-1.011	-2.009	0.000
H9	-1.478	0.167	1.415
H10	-1.478	0.167	-1.415
H11	0.165	-1.592	2.170
H12	0.165	-1.592	-2.170
H13	1.472	-0.742	1.321
H14	1.472	-0.742	-1.321
H15	-0.134	0.894	-2.335
H16	-0.134	0.894	2.335

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.3118	2.8652	2.8652	1.9050	1.9050	4.3051	3.7131	2.4771	2.4771	3.8337	3.8337	3.0377	3.0377	2.4331	2.4331
C2	3.3118		1.5496	1.5496	2.5757	2.5757	1.1011	1.1043	2.8352	2.8352	2.1784	2.1784	2.1777	2.1777	3.5311	3.5311
C3	2.8652	1.5496		2.5884	1.5388	3.1154	2.1759	2.1775	2.1884	3.4803	1.1028	3.5288	1.1014	2.8373	4.1104	2.1922
C4	2.8652	1.5496	2.5884		3.1154	1.5388	2.1759	2.1775	3.4803	2.1884	3.5288	1.1028	2.8373	1.1014	2.1922	4.1104
C5	1.9050	2.5757	1.5388	3.1154		2.8348	3.5135	2.8235	1.0987	3.0378	2.1606	4.1199	2.1671	3.4906	3.8003	1.0966
C6	1.9050	2.5757	3.1154	1.5388	2.8348		3.5135	2.8235	3.0378	1.0987	4.1199	2.1606	3.4906	2.1671	1.0966	3.8003
H7	4.3051	1.1011	2.1759	2.1759	3.5135	3.5135		1.7703	3.8215	3.8215	2.4773	2.4773	2.5075	2.5075	4.3488	4.3488
H8	3.7131	1.1043	2.1775	2.1775	2.8235	2.8235	1.7703		2.6373	2.6373	2.5037	2.5037	3.0843	3.0843	3.8276	3.8276
H9	2.4771	2.8352	2.1884	3.4803	1.0987	3.0378	3.8215	2.6373		2.8294	2.5232	4.3184	3.0880	4.1243	4.0494	1.7839
H10	2.4771	2.8352	3.4803	2.1884	3.0378	1.0987	3.8215	2.6373	2.8294		4.3184	2.5232	4.1243	3.0880	1.7839	4.0494
H11	3.8337	2.1784	1.1028	3.5288	2.1606	4.1199	2.4773	2.5037	2.5232	4.3184		4.3409	1.7749	3.8232	5.1547	2.5093
H12	3.8337	2.1784	3.5288	1.1028	4.1199	2.1606	2.4773	2.5037	4.3184	2.5232	4.3409		3.8232	1.7749	2.5093	5.1547
H13	3.0377	2.1777	1.1014	2.8373	2.1671	3.4906	2.5075	3.0843	3.0880	4.1243	1.7749	3.8232		2.6415	4.3152	2.5067
H14	3.0377	2.1777	2.8373	1.1014	3.4906	2.1671	2.5075	3.0843	4.1243	3.0880	3.8232	1.7749	2.6415		2.5067	4.3152
H15	2.4331	3.5311	4.1104	2.1922	3.8003	1.0966	4.3488	3.8276	4.0494	1.7839	5.1547	2.5093	4.3152	2.5067		4.6706
H16	2.4331	3.5311	2.1922	4.1104	1.0966	3.8003	4.3488	3.8276	1.7839	4.0494	2.5093	5.1547	2.5067	4.3152	4.6706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.169	S1	C5	H9	108.097
S1	C5	H16	105.109	S1	C6	C4	112.169
S1	C6	H10	108.097	S1	C6	H15	105.109
C2	C3	C5	113.016	C2	C3	H11	109.272
C2	C3	H13	109.295	C2	C4	C6	113.016
C2	C4	H12	109.272	C2	C4	H14	109.295
C3	C2	C4	113.270	C3	C2	H7	109.177
C3	C2	H8	109.116	C3	C5	H9	111.037
C3	C5	H16	111.467	C4	C2	H7	109.177
C4	C2	H8	109.116	C4	C6	H10	111.037
C4	C6	H15	111.467	C5	S1	C6	96.157
C5	C3	H11	108.626	C5	C3	H13	109.206
C6	C4	H12	108.626	C6	C4	H14	109.206
H7	C2	H8	106.780	H9	C5	H16	108.711
H10	C6	H15	108.711	H11	C3	H13	107.261
H12	C4	H14	107.261

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-)