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	hartrees
Energy at 0K	-593.043255
Energy at 298.15K	-593.055707
Nuclear repulsion energy	306.788855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3013	18.37
2	A	3155	2959	82.00
3	A	3144	2948	11.61
4	A	3133	2938	35.74
5	A	3097	2905	18.24
6	A	3082	2890	20.34
7	A	1595	1496	4.02
8	A	1589	1490	10.04
9	A	1569	1471	11.21
10	A	1474	1382	0.90
11	A	1421	1332	6.32
12	A	1339	1256	2.21
13	A	1311	1230	4.06
14	A	1150	1079	2.17
15	A	1089	1022	0.63
16	A	1035	970	11.36
17	A	888	833	4.53
18	A	843	791	1.51
19	A	644	604	4.67
20	A	525	492	0.63
21	A	364	341	0.50
22	A	350	328	0.10
23	A	172	161	2.46
24	A	3213	3013	10.59
25	A	3151	2955	39.81
26	A	3136	2941	0.28
27	A	3094	2902	48.19
28	A	1580	1482	2.63
29	A	1565	1468	1.11
30	A	1471	1379	0.09
31	A	1461	1370	0.63
32	A	1390	1303	24.30
33	A	1360	1275	1.57
34	A	1237	1160	0.02
35	A	1176	1103	0.89
36	A	1145	1074	0.13
37	A	990	929	0.02
38	A	967	907	6.45
39	A	848	795	0.34
40	A	678	636	2.20
41	A	411	386	0.22
42	A	239	224	0.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.553	0.000
C2	0.049	-1.739	0.000
C3	0.388	-0.960	1.290
C4	0.388	-0.960	-1.290
C5	-0.385	0.359	1.417
C6	-0.385	0.359	-1.417
H7	0.596	-2.688	0.000
H8	-1.020	-1.990	0.000
H9	-1.463	0.183	1.429
H10	-1.463	0.183	-1.429
H11	0.157	-1.586	2.161
H12	0.157	-1.586	-2.161
H13	1.464	-0.753	1.318
H14	1.464	-0.753	-1.318
H15	-0.111	0.895	-2.326
H16	-0.111	0.895	2.326

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2920	2.8514	2.8514	1.8923	1.8923	4.2829	3.6873	2.4615	2.4615	3.8141	3.8141	3.0322	3.0322	2.4201	2.4201
C2	3.2920		1.5441	1.5441	2.5683	2.5683	1.0956	1.0989	2.8322	2.8322	2.1694	2.1694	2.1699	2.1699	3.5175	3.5175
C3	2.8514	1.5441		2.5798	1.5340	3.1086	2.1664	2.1697	2.1797	3.4818	1.0973	3.5151	1.0959	2.8286	4.0947	2.1827
C4	2.8514	1.5441	2.5798		3.1086	1.5340	2.1664	2.1697	3.4818	2.1797	3.5151	1.0973	2.8286	1.0959	2.1827	4.0947
C5	1.8923	2.5683	1.5340	3.1086		2.8337	3.5007	2.8161	1.0926	3.0481	2.1517	4.1084	2.1591	3.4829	3.7911	1.0905
C6	1.8923	2.5683	3.1086	1.5340	2.8337		3.5007	2.8161	3.0481	1.0926	4.1084	2.1517	3.4829	2.1591	1.0905	3.7911
H7	4.2829	1.0956	2.1664	2.1664	3.5007	3.5007		1.7603	3.8110	3.8110	2.4657	2.4657	2.4973	2.4973	4.3301	4.3301
H8	3.6873	1.0989	2.1697	2.1697	2.8161	2.8161	1.7603		2.6382	2.6382	2.4940	2.4940	3.0721	3.0721	3.8161	3.8161
H9	2.4615	2.8322	2.1797	3.4818	1.0926	3.0481	3.8110	2.6382		2.8575	2.5076	4.3174	3.0744	4.1211	4.0540	1.7721
H10	2.4615	2.8322	3.4818	2.1797	3.0481	1.0926	3.8110	2.6382	2.8575		4.3174	2.5076	4.1211	3.0744	1.7721	4.0540
H11	3.8141	2.1694	1.0973	3.5151	2.1517	4.1084	2.4657	2.4940	2.5076	4.3174		4.3227	1.7645	3.8088	5.1346	2.5005
H12	3.8141	2.1694	3.5151	1.0973	4.1084	2.1517	2.4657	2.4940	4.3174	2.5076	4.3227		3.8088	1.7645	2.5005	5.1346
H13	3.0322	2.1699	1.0959	2.8286	2.1591	3.4829	2.4973	3.0721	3.0744	4.1211	1.7645	3.8088		2.6357	4.2980	2.4920
H14	3.0322	2.1699	2.8286	1.0959	3.4829	2.1591	2.4973	3.0721	4.1211	3.0744	3.8088	1.7645	2.6357		2.4920	4.2980
H15	2.4201	3.5175	4.0947	2.1827	3.7911	1.0905	4.3301	3.8161	4.0540	1.7721	5.1346	2.5005	4.2980	2.4920		4.6525
H16	2.4201	3.5175	2.1827	4.0947	1.0905	3.7911	4.3301	3.8161	1.7721	4.0540	2.5005	5.1346	2.4920	4.2980	4.6525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.226	S1	C5	H9	108.092
S1	C5	H16	105.266	S1	C6	C4	112.226
S1	C6	H10	108.092	S1	C6	H15	105.266
C2	C3	C5	113.098	C2	C3	H11	109.260
C2	C3	H13	109.382	C2	C4	C6	113.098
C2	C4	H12	109.260	C2	C4	H14	109.382
C3	C2	C4	113.309	C3	C2	H7	109.131
C3	C2	H8	109.192	C3	C5	H9	111.053
C3	C5	H16	111.416	C4	C2	H7	109.131
C4	C2	H8	109.192	C4	C6	H10	111.053
C4	C6	H15	111.416	C5	S1	C6	96.958
C5	C3	H11	108.570	C5	C3	H13	109.226
C6	C4	H12	108.570	C6	C4	H14	109.226
H7	C2	H8	106.672	H9	C5	H16	108.536
H10	C6	H15	108.536	H11	C3	H13	107.128
H12	C4	H14	107.128

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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