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	hartrees
Energy at 0K	-593.820675
Energy at 298.15K	-593.833040
HF Energy	-592.782106
Nuclear repulsion energy	313.701051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2990	18.86
2	A'	3128	2976	34.11
3	A'	3117	2966	29.93
4	A'	3068	2919	9.83
5	A'	3066	2917	31.03
6	A'	3058	2910	19.45
7	A'	1499	1426	2.40
8	A'	1485	1413	12.35
9	A'	1470	1399	7.26
10	A'	1382	1315	0.40
11	A'	1344	1278	2.81
12	A'	1272	1210	0.62
13	A'	1250	1190	4.64
14	A'	1089	1036	1.60
15	A'	1045	994	0.54
16	A'	984	936	7.24
17	A'	844	803	4.29
18	A'	835	794	0.21
19	A'	686	653	2.58
20	A'	500	476	0.37
21	A'	369	351	0.35
22	A'	340	324	0.13
23	A'	184	175	1.60
24	A"	3144	2992	5.93
25	A"	3122	2971	17.57
26	A"	3071	2922	14.76
27	A"	3068	2919	39.14
28	A"	1480	1408	3.69
29	A"	1466	1395	1.39
30	A"	1390	1323	0.00
31	A"	1371	1305	0.06
32	A"	1303	1240	15.03
33	A"	1297	1234	1.73
34	A"	1169	1112	0.13
35	A"	1117	1063	0.07
36	A"	1101	1048	0.54
37	A"	960	914	0.78
38	A"	915	871	2.74
39	A"	804	765	0.03
40	A"	716	681	0.08
41	A"	398	378	0.21
42	A"	242	230	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	-0.773	-1.286	0.000
C2	0.821	1.505	0.000
C3	0.147	1.000	1.271
C4	0.147	1.000	-1.271
C5	0.147	-0.519	1.356
C6	0.147	-0.519	-1.356
H7	0.829	2.596	0.000
H8	1.867	1.184	0.000
H9	1.169	-0.903	1.352
H10	1.169	-0.903	-1.352
H11	0.665	1.403	2.144
H12	0.665	1.403	-2.144
H13	-0.884	1.358	1.308
H14	-0.884	1.358	-1.308
H15	-0.335	-0.863	-2.270
H16	-0.335	-0.863	2.270

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2145	2.7720	2.7720	1.8088	1.8088	4.1994	3.6154	2.3972	2.3972	3.7276	3.7276	2.9512	2.9512	2.3500	2.3500
C2	3.2145		1.5251	1.5251	2.5281	2.5281	1.0906	1.0941	2.7839	2.7839	2.1518	2.1518	2.1542	2.1542	3.4786	3.4786
C3	2.7720	1.5251		2.5416	1.5211	3.0340	2.1514	2.1469	2.1615	3.3979	1.0926	3.4771	1.0916	2.7999	4.0297	2.1682
C4	2.7720	1.5251	2.5416		3.0340	1.5211	2.1514	2.1469	3.3979	2.1615	3.4771	1.0926	2.7999	1.0916	2.1682	4.0297
C5	1.8088	2.5281	1.5211	3.0340		2.7113	3.4651	2.7746	1.0920	2.9198	2.1412	4.0261	2.1415	3.4173	3.6736	1.0892
C6	1.8088	2.5281	3.0340	1.5211	2.7113		3.4651	2.7746	2.9198	1.0920	4.0261	2.1412	3.4173	2.1415	1.0892	3.6736
H7	4.1994	1.0906	2.1514	2.1514	3.4651	3.4651		1.7527	3.7667	3.7667	2.4587	2.4587	2.4856	2.4856	4.2982	4.2982
H8	3.6154	1.0941	2.1469	2.1469	2.7746	2.7746	1.7527		2.5829	2.5829	2.4673	2.4673	3.0511	3.0511	3.7675	3.7675
H9	2.3972	2.7839	2.1615	3.3979	1.0920	2.9198	3.7667	2.5829		2.7044	2.4897	4.2182	3.0540	4.0498	3.9222	1.7626
H10	2.3972	2.7839	3.3979	2.1615	2.9198	1.0920	3.7667	2.5829	2.7044		4.2182	2.4897	4.0498	3.0540	1.7626	3.9222
H11	3.7276	2.1518	1.0926	3.4771	2.1412	4.0261	2.4587	2.4673	2.4897	4.2182		4.2873	1.7610	3.7836	5.0613	2.4807
H12	3.7276	2.1518	3.4771	1.0926	4.0261	2.1412	2.4587	2.4673	4.2182	2.4897	4.2873		3.7836	1.7610	2.4807	5.0613
H13	2.9512	2.1542	1.0916	2.7999	2.1415	3.4173	2.4856	3.0511	3.0540	4.0498	1.7610	3.7836		2.6157	4.2465	2.4816
H14	2.9512	2.1542	2.7999	1.0916	3.4173	2.1415	2.4856	3.0511	4.0498	3.0540	3.7836	1.7610	2.6157		2.4816	4.2465
H15	2.3500	3.4786	4.0297	2.1682	3.6736	1.0892	4.2982	3.7675	3.9222	1.7626	5.0613	2.4807	4.2465	2.4816		4.5396
H16	2.3500	3.4786	2.1682	4.0297	1.0892	3.6736	4.2982	3.7675	1.7626	3.9222	2.4807	5.0613	2.4816	4.2465	4.5396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.419	S1	C5	H9	108.942
S1	C5	H16	105.666	S1	C6	C4	112.419
S1	C6	H10	108.942	S1	C6	H15	105.666
C2	C3	C5	112.183	C2	C3	H11	109.463
C2	C3	H13	109.710	C2	C4	C6	112.183
C2	C4	H12	109.463	C2	C4	H14	109.710
C3	C2	C4	112.871	C3	C2	H7	109.551
C3	C2	H8	108.994	C3	C5	H9	110.544
C3	C5	H16	111.241	C4	C2	H7	109.551
C4	C2	H8	108.994	C4	C6	H10	110.544
C4	C6	H15	111.241	C5	S1	C6	97.092
C5	C3	H11	108.909	C5	C3	H13	108.991
C6	C4	H12	108.909	C6	C4	H14	108.991
H7	C2	H8	106.687	H9	C5	H16	107.809
H10	C6	H15	107.809	H11	C3	H13	107.465
H12	C4	H14	107.465

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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