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	hartrees
Energy at 0K	-592.721514
Energy at 298.15K	-592.733668
Nuclear repulsion energy	314.904469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	2996	7.40
2	A	3007	2974	27.38
3	A	2996	2964	36.09
4	A	2949	2917	20.58
5	A	2941	2909	25.08
6	A	2929	2898	16.95
7	A	1407	1391	8.48
8	A	1392	1377	17.55
9	A	1378	1363	14.99
10	A	1325	1310	0.28
11	A	1273	1259	1.03
12	A	1216	1202	0.15
13	A	1190	1177	4.34
14	A	1042	1031	0.98
15	A	1019	1008	1.35
16	A	953	943	7.28
17	A	834	825	4.69
18	A	799	790	1.87
19	A	671	663	3.08
20	A	470	465	0.55
21	A	353	349	0.70
22	A	333	330	0.03
23	A	174	172	1.54
24	A	3031	2998	4.88
25	A	2996	2963	16.35
26	A	2950	2918	11.30
27	A	2944	2912	31.16
28	A	1385	1370	9.38
29	A	1376	1361	4.64
30	A	1330	1315	0.23
31	A	1312	1298	1.42
32	A	1242	1229	0.44
33	A	1230	1217	12.89
34	A	1127	1115	0.08
35	A	1085	1073	0.00
36	A	1047	1035	1.19
37	A	944	934	1.57
38	A	872	862	3.01
39	A	766	757	0.00
40	A	694	686	0.01
41	A	391	386	0.22
42	A	229	226	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.760	-1.284	0.000
C2	0.811	1.493	0.000
C3	0.142	0.994	1.260
C4	0.142	0.994	-1.260
C5	0.142	-0.509	1.351
C6	0.142	-0.509	-1.351
H7	0.836	2.594	0.000
H8	1.866	1.160	0.000
H9	1.177	-0.896	1.354
H10	1.177	-0.896	-1.354
H11	0.654	1.411	2.144
H12	0.654	1.411	-2.144
H13	-0.901	1.353	1.292
H14	-0.901	1.353	-1.292
H15	-0.343	-0.861	-2.273
H16	-0.343	-0.861	2.273

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.1910	2.7556	2.7556	1.8004	1.8004	4.1936	3.5877	2.3950	2.3950	3.7230	3.7230	2.9397	2.9397	2.3492	2.3492
C2	3.1910		1.5113	1.5113	2.5062	2.5062	1.1007	1.1065	2.7704	2.7704	2.1515	2.1515	2.1492	2.1492	3.4698	3.4698
C3	2.7556	1.5113		2.5202	1.5058	3.0130	2.1512	2.1418	2.1565	3.3878	1.1032	3.4676	1.1035	2.7802	4.0198	2.1686
C4	2.7556	1.5113	2.5202		3.0130	1.5058	2.1512	2.1418	3.3878	2.1565	3.4676	1.1032	2.7802	1.1035	2.1686	4.0198
C5	1.8004	2.5062	1.5058	3.0130		2.7025	3.4544	2.7537	1.1044	2.9223	2.1392	4.0206	2.1346	3.3970	3.6732	1.0993
C6	1.8004	2.5062	3.0130	1.5058	2.7025		3.4544	2.7537	2.9223	1.1044	4.0206	2.1392	3.3970	2.1346	1.0993	3.6732
H7	4.1936	1.1007	2.1512	2.1512	3.4544	3.4544		1.7651	3.7585	3.7585	2.4555	2.4555	2.4954	2.4954	4.3001	4.3001
H8	3.5877	1.1065	2.1418	2.1418	2.7537	2.7537	1.7651		2.5566	2.5566	2.4758	2.4758	3.0598	3.0598	3.7590	3.7590
H9	2.3950	2.7704	2.1565	3.3878	1.1044	2.9223	3.7585	2.5566		2.7088	2.4935	4.2230	3.0619	4.0465	3.9327	1.7757
H10	2.3950	2.7704	3.3878	2.1565	2.9223	1.1044	3.7585	2.5566	2.7088		4.2230	2.4935	4.0465	3.0619	1.7757	3.9327
H11	3.7230	2.1515	1.1032	3.4676	2.1392	4.0206	2.4555	2.4758	2.4935	4.2230		4.2883	1.7741	3.7719	5.0660	2.4844
H12	3.7230	2.1515	3.4676	1.1032	4.0206	2.1392	2.4555	2.4758	4.2230	2.4935	4.2883		3.7719	1.7741	2.4844	5.0660
H13	2.9397	2.1492	1.1035	2.7802	2.1346	3.3970	2.4954	3.0598	3.0619	4.0465	1.7741	3.7719		2.5838	4.2331	2.4848
H14	2.9397	2.1492	2.7802	1.1035	3.3970	2.1346	2.4954	3.0598	4.0465	3.0619	3.7719	1.7741	2.5838		2.4848	4.2331
H15	2.3492	3.4698	4.0198	2.1686	3.6732	1.0993	4.3001	3.7590	3.9327	1.7757	5.0660	2.4844	4.2331	2.4848		4.5455
H16	2.3492	3.4698	2.1686	4.0198	1.0993	3.6732	4.3001	3.7590	1.7757	3.9327	2.4844	5.0660	2.4848	4.2331	4.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.612	S1	C5	H9	108.706
S1	C5	H16	105.663	S1	C6	C4	112.612
S1	C6	H10	108.706	S1	C6	H15	105.663
C2	C3	C5	112.336	C2	C3	H11	109.767
C2	C3	H13	109.577	C2	C4	C6	112.336
C2	C4	H12	109.767	C2	C4	H14	109.577
C3	C2	C4	112.980	C3	C2	H7	109.893
C3	C2	H8	108.816	C3	C5	H9	110.480
C3	C5	H16	111.752	C4	C2	H7	109.893
C4	C2	H8	108.816	C4	C6	H10	110.480
C4	C6	H15	111.752	C5	S1	C6	97.272
C5	C3	H11	109.181	C5	C3	H13	108.812
C6	C4	H12	109.181	C6	C4	H14	108.812
H7	C2	H8	106.204	H9	C5	H16	107.370
H10	C6	H15	107.370	H11	C3	H13	107.020
H12	C4	H14	107.020

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

using model chemistry: LSDA/cc-pVTZ

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	-0.051
2	C	-0.225
3	C	-0.215
4	C	-0.215
5	C	-0.260
6	C	-0.260
7	H	0.122
8	H	0.108
9	H	0.127
10	H	0.127
11	H	0.120
12	H	0.120
13	H	0.117
14	H	0.117
15	H	0.134
16	H	0.134

	x	y	z	Total
	1.200	1.318	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	10.392	1.059	0.000
y	1.059	11.737	0.000
z	0.000	0.000	12.522

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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