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	hartrees
Energy at 0K	-594.334266
Energy at 298.15K	-594.346621
HF Energy	-594.077289
Nuclear repulsion energy	311.149961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2985	23.63
2	A'	3121	2962	58.44
3	A'	3107	2949	39.88
4	A'	3079	2922	20.97
5	A'	3067	2911	22.29
6	A'	3054	2899	19.34
7	A'	1545	1466	1.47
8	A'	1532	1454	9.51
9	A'	1518	1440	7.36
10	A'	1420	1348	1.68
11	A'	1378	1308	8.12
12	A'	1299	1233	1.23
13	A'	1274	1209	6.96
14	A'	1113	1056	2.67
15	A'	1048	994	0.65
16	A'	1002	951	8.34
17	A'	856	813	3.85
18	A'	836	793	1.21
19	A'	670	636	3.75
20	A'	510	484	0.51
21	A'	364	345	0.53
22	A'	349	331	0.09
23	A'	180	171	1.97
24	A"	3146	2986	11.67
25	A"	3114	2956	19.50
26	A"	3080	2924	21.80
27	A"	3067	2911	43.41
28	A"	1525	1448	2.31
29	A"	1513	1436	0.58
30	A"	1424	1351	0.36
31	A"	1405	1333	0.58
32	A"	1340	1272	20.93
33	A"	1318	1251	2.38
34	A"	1194	1134	0.03
35	A"	1129	1072	0.69
36	A"	1112	1056	0.09
37	A"	962	913	0.05
38	A"	934	887	3.91
39	A"	819	777	0.13
40	A"	703	667	0.58
41	A"	403	383	0.24
42	A"	239	227	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.758	-1.312	0.000
C2	0.813	1.524	0.000
C3	0.142	1.010	1.280
C4	0.142	1.010	-1.280
C5	0.142	-0.517	1.375
C6	0.142	-0.517	-1.375
H7	0.806	2.620	0.000
H8	1.868	1.219	0.000
H9	1.170	-0.897	1.405
H10	1.170	-0.897	-1.405
H11	0.665	1.417	2.155
H12	0.665	1.417	-2.155
H13	-0.892	1.371	1.325
H14	-0.892	1.371	-1.325
H15	-0.358	-0.850	-2.288
H16	-0.358	-0.850	2.288

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2417	2.8001	2.8001	1.8255	1.8255	4.2306	3.6468	2.4208	2.4208	3.7567	3.7567	2.9945	2.9945	2.3679	2.3679
C2	3.2417		1.5340	1.5340	2.5508	2.5508	1.0955	1.0983	2.8217	2.8217	2.1624	2.1624	2.1642	2.1642	3.4993	3.4993
C3	2.8001	1.5340		2.5607	1.5301	3.0633	2.1609	2.1591	2.1701	3.4500	1.0970	3.4984	1.0957	2.8258	4.0553	2.1744
C4	2.8001	1.5340	2.5607		3.0633	1.5301	2.1609	2.1591	3.4500	2.1701	3.4984	1.0970	2.8258	1.0957	2.1744	4.0553
C5	1.8255	2.5508	1.5301	3.0633		2.7502	3.4883	2.8076	1.0959	2.9877	2.1497	4.0586	2.1527	3.4527	3.7121	1.0932
C6	1.8255	2.5508	3.0633	1.5301	2.7502		3.4883	2.8076	2.9877	1.0959	4.0586	2.1497	3.4527	2.1527	1.0932	3.7121
H7	4.2306	1.0955	2.1609	2.1609	3.4883	3.4883		1.7580	3.8042	3.8042	2.4716	2.4716	2.4890	2.4890	4.3163	4.3163
H8	3.6468	1.0983	2.1591	2.1591	2.8076	2.8076	1.7580		2.6341	2.6341	2.4755	2.4755	3.0649	3.0649	3.8045	3.8045
H9	2.4208	2.8217	2.1701	3.4500	1.0959	2.9877	3.8042	2.6341		2.8091	2.4842	4.2751	3.0655	4.1037	3.9965	1.7656
H10	2.4208	2.8217	3.4500	2.1701	2.9877	1.0959	3.8042	2.6341	2.8091		4.2751	2.4842	4.1037	3.0655	1.7656	3.9965
H11	3.7567	2.1624	1.0970	3.4984	2.1497	4.0586	2.4716	2.4755	2.4842	4.2751		4.3093	1.7649	3.8122	5.0917	2.4913
H12	3.7567	2.1624	3.4984	1.0970	4.0586	2.1497	2.4716	2.4755	4.2751	2.4842	4.3093		3.8122	1.7649	2.4913	5.0917
H13	2.9945	2.1642	1.0957	2.8258	2.1527	3.4527	2.4890	3.0649	3.0655	4.1037	1.7649	3.8122		2.6496	4.2743	2.4789
H14	2.9945	2.1642	2.8258	1.0957	3.4527	2.1527	2.4890	3.0649	4.1037	3.0655	3.8122	1.7649	2.6496		2.4789	4.2743
H15	2.3679	3.4993	4.0553	2.1744	3.7121	1.0932	4.3163	3.8045	3.9965	1.7656	5.0917	2.4913	4.2743	2.4789		4.5759
H16	2.3679	3.4993	2.1744	4.0553	1.0932	3.7121	4.3163	3.8045	1.7656	3.9965	2.4913	5.0917	2.4789	4.2743	4.5759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.819	S1	C5	H9	109.362
S1	C5	H16	105.692	S1	C6	C4	112.819
S1	C6	H10	109.362	S1	C6	H15	105.692
C2	C3	C5	112.703	C2	C3	H11	109.419
C2	C3	H13	109.646	C2	C4	C6	112.703
C2	C4	H12	109.419	C2	C4	H14	109.646
C3	C2	C4	113.156	C3	C2	H7	109.391
C3	C2	H8	109.087	C3	C5	H9	110.360
C3	C5	H16	110.864	C4	C2	H7	109.391
C4	C2	H8	109.087	C4	C6	H10	110.360
C4	C6	H15	110.864	C5	S1	C6	97.747
C5	C3	H11	108.700	C5	C3	H13	109.014
C6	C4	H12	108.700	C6	C4	H14	109.014
H7	C2	H8	106.512	H9	C5	H16	107.516
H10	C6	H15	107.516	H11	C3	H13	107.204
H12	C4	H14	107.204

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	S	0.090
2	C	-0.283
3	C	-0.277
4	C	-0.277
5	C	-0.440
6	C	-0.440
7	H	0.151
8	H	0.140
9	H	0.173
10	H	0.173
11	H	0.151
12	H	0.151
13	H	0.161
14	H	0.161
15	H	0.184
16	H	0.184

	x	y	z
x	8.711	0.944	0.000
y	0.944	9.785	0.000
z	0.000	0.000	10.642

<r²>	197.590
(<r²>)^1/2	14.057

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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