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	hartrees
Energy at 0K	-594.795153
Energy at 298.15K	-594.807320
HF Energy	-594.795153
Nuclear repulsion energy	311.081414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2992	24.05
2	A'	3073	2966	65.17
3	A'	3059	2952	45.14
4	A'	3030	2924	20.73
5	A'	3016	2911	28.17
6	A'	3007	2902	18.71
7	A'	1501	1449	1.31
8	A'	1487	1435	7.53
9	A'	1473	1421	4.26
10	A'	1379	1331	3.28
11	A'	1334	1288	7.38
12	A'	1258	1214	2.12
13	A'	1237	1194	6.19
14	A'	1075	1037	2.22
15	A'	1021	985	0.63
16	A'	975	941	6.47
17	A'	827	798	4.13
18	A'	817	789	0.50
19	A'	655	632	4.03
20	A'	478	461	0.51
21	A'	343	331	0.85
22	A'	329	318	0.00
23	A'	167	161	1.90
24	A"	3101	2992	13.05
25	A"	3065	2958	18.29
26	A"	3032	2926	23.64
27	A"	3015	2910	51.68
28	A"	1480	1428	0.99
29	A"	1469	1417	0.34
30	A"	1384	1336	0.42
31	A"	1367	1319	0.49
32	A"	1291	1245	22.98
33	A"	1286	1241	1.40
34	A"	1151	1110	0.36
35	A"	1095	1056	0.32
36	A"	1078	1040	0.27
37	A"	935	902	0.42
38	A"	903	871	3.44
39	A"	786	759	0.08
40	A"	686	662	0.67
41	A"	389	375	0.18
42	A"	223	216	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.764	-1.305	0.000
C2	0.820	1.520	0.000
C3	0.144	1.010	1.280
C4	0.144	1.010	-1.280
C5	0.144	-0.518	1.377
C6	0.144	-0.518	-1.377
H7	0.820	2.616	0.000
H8	1.874	1.207	0.000
H9	1.168	-0.909	1.394
H10	1.168	-0.909	-1.394
H11	0.666	1.416	2.156
H12	0.666	1.416	-2.156
H13	-0.891	1.371	1.323
H14	-0.891	1.371	-1.323
H15	-0.360	-0.859	-2.285
H16	-0.360	-0.859	2.285

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2387	2.7966	2.7966	1.8272	1.8272	4.2291	3.6431	2.4149	2.4149	3.7553	3.7553	2.9876	2.9876	2.3629	2.3629
C2	3.2387		1.5353	1.5353	2.5506	2.5506	1.0960	1.0997	2.8224	2.8224	2.1641	2.1641	2.1675	2.1675	3.5034	3.5034
C3	2.7966	1.5353		2.5609	1.5305	3.0649	2.1629	2.1616	2.1780	3.4472	1.0981	3.4999	1.0968	2.8243	4.0569	2.1806
C4	2.7966	1.5353	2.5609		3.0649	1.5305	2.1629	2.1616	3.4472	2.1780	3.4999	1.0981	2.8243	1.0968	2.1806	4.0569
C5	1.8272	2.5506	1.5305	3.0649		2.7533	3.4892	2.8046	1.0965	2.9796	2.1501	4.0616	2.1543	3.4531	3.7119	1.0933
C6	1.8272	2.5506	3.0649	1.5305	2.7533		3.4892	2.8046	2.9796	1.0965	4.0616	2.1501	3.4531	2.1543	1.0933	3.7119
H7	4.2291	1.0960	2.1629	2.1629	3.4892	3.4892		1.7591	3.8068	3.8068	2.4722	2.4722	2.4956	2.4956	4.3234	4.3234
H8	3.6431	1.0997	2.1616	2.1616	2.8046	2.8046	1.7591		2.6310	2.6310	2.4802	2.4802	3.0694	3.0694	3.8056	3.8056
H9	2.4149	2.8224	2.1780	3.4472	1.0965	2.9796	3.8068	2.6310		2.7878	2.4984	4.2736	3.0730	4.1009	3.9839	1.7694
H10	2.4149	2.8224	3.4472	2.1780	2.9796	1.0965	3.8068	2.6310	2.7878		4.2736	2.4984	4.1009	3.0730	1.7694	3.9839
H11	3.7553	2.1641	1.0981	3.4999	2.1501	4.0616	2.4722	2.4802	2.4984	4.2736		4.3124	1.7671	3.8118	5.0948	2.4997
H12	3.7553	2.1641	3.4999	1.0981	4.0616	2.1501	2.4722	2.4802	4.2736	2.4984	4.3124		3.8118	1.7671	2.4997	5.0948
H13	2.9876	2.1675	1.0968	2.8243	2.1543	3.4531	2.4956	3.0694	3.0730	4.1009	1.7671	3.8118		2.6452	4.2743	2.4862
H14	2.9876	2.1675	2.8243	1.0968	3.4531	2.1543	2.4956	3.0694	4.1009	3.0730	3.8118	1.7671	2.6452		2.4862	4.2743
H15	2.3629	3.5034	4.0569	2.1806	3.7119	1.0933	4.3234	3.8056	3.9839	1.7694	5.0948	2.4997	4.2743	2.4862		4.5701
H16	2.3629	3.5034	2.1806	4.0569	1.0933	3.7119	4.3234	3.8056	1.7694	3.9839	2.4997	5.0948	2.4862	4.2743	4.5701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.490	S1	C5	H9	108.792
S1	C5	H16	105.227	S1	C6	C4	112.490
S1	C6	H10	108.792	S1	C6	H15	105.227
C2	C3	C5	112.599	C2	C3	H11	109.412
C2	C3	H13	109.749	C2	C4	C6	112.599
C2	C4	H12	109.412	C2	C4	H14	109.749
C3	C2	C4	113.026	C3	C2	H7	109.436
C3	C2	H8	109.124	C3	C5	H9	110.930
C3	C5	H16	111.330	C4	C2	H7	109.436
C4	C2	H8	109.124	C4	C6	H10	110.930
C4	C6	H15	111.330	C5	S1	C6	97.773
C5	C3	H11	108.642	C5	C3	H13	109.047
C6	C4	H12	108.642	C6	C4	H14	109.047
H7	C2	H8	106.483	H9	C5	H16	107.807
H10	C6	H15	107.807	H11	C3	H13	107.241
H12	C4	H14	107.241

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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