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	hartrees
Energy at 0K	-594.729524
Energy at 298.15K	-594.741676
HF Energy	-594.729524
Nuclear repulsion energy	310.918722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3000	25.66
2	A'	3017	2974	75.69
3	A'	3005	2963	54.51
4	A'	2971	2929	26.17
5	A'	2963	2922	31.91
6	A'	2952	2911	19.62
7	A'	1464	1444	2.80
8	A'	1452	1432	9.53
9	A'	1438	1417	5.55
10	A'	1350	1331	1.44
11	A'	1307	1289	4.22
12	A'	1236	1219	1.49
13	A'	1216	1199	4.69
14	A'	1057	1042	1.73
15	A'	1001	987	0.74
16	A'	962	948	6.38
17	A'	821	809	2.75
18	A'	799	788	2.08
19	A'	628	619	3.93
20	A'	490	484	0.65
21	A'	350	345	0.69
22	A'	337	332	0.05
23	A'	167	165	1.72
24	A"	3044	3001	17.71
25	A"	3008	2966	21.62
26	A"	2972	2930	22.91
27	A"	2964	2922	59.55
28	A"	1444	1424	2.79
29	A"	1434	1414	1.18
30	A"	1352	1334	0.10
31	A"	1342	1323	0.00
32	A"	1267	1249	15.00
33	A"	1264	1246	5.28
34	A"	1136	1120	0.19
35	A"	1080	1065	0.69
36	A"	1061	1046	0.07
37	A"	917	904	0.30
38	A"	891	879	4.10
39	A"	781	770	0.02
40	A"	659	649	0.55
41	A"	396	390	0.12
42	A"	225	222	0.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.762	-1.312	0.000
C2	0.817	1.521	0.000
C3	0.143	1.011	1.280
C4	0.143	1.011	-1.280
C5	0.143	-0.514	1.379
C6	0.143	-0.514	-1.379
H7	0.822	2.617	0.000
H8	1.870	1.204	0.000
H9	1.170	-0.900	1.395
H10	1.170	-0.900	-1.395
H11	0.663	1.422	2.156
H12	0.663	1.422	-2.156
H13	-0.893	1.371	1.319
H14	-0.893	1.371	-1.319
H15	-0.356	-0.855	-2.290
H16	-0.356	-0.855	2.290

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2427	2.8022	2.8022	1.8317	1.8317	4.2354	3.6411	2.4177	2.4177	3.7615	3.7615	2.9922	2.9922	2.3705	2.3705
C2	3.2427		1.5339	1.5339	2.5485	2.5485	1.0959	1.0996	2.8157	2.8157	2.1638	2.1638	2.1648	2.1648	3.5019	3.5019
C3	2.8022	1.5339		2.5601	1.5283	3.0651	2.1625	2.1587	2.1723	3.4440	1.0982	3.4993	1.0967	2.8210	4.0593	2.1796
C4	2.8022	1.5339	2.5601		3.0651	1.5283	2.1625	2.1587	3.4440	2.1723	3.4993	1.0982	2.8210	1.0967	2.1796	4.0593
C5	1.8317	2.5485	1.5283	3.0651		2.7573	3.4873	2.7995	1.0970	2.9826	2.1497	4.0633	2.1511	3.4500	3.7184	1.0936
C6	1.8317	2.5485	3.0651	1.5283	2.7573		3.4873	2.7995	2.9826	1.0970	4.0633	2.1497	3.4500	2.1511	1.0936	3.7184
H7	4.2354	1.0959	2.1625	2.1625	3.4873	3.4873		1.7589	3.7988	3.7988	2.4701	2.4701	2.4963	2.4963	4.3222	4.3222
H8	3.6411	1.0996	2.1587	2.1587	2.7995	2.7995	1.7589		2.6199	2.6199	2.4806	2.4806	3.0662	3.0662	3.8001	3.8001
H9	2.4177	2.8157	2.1723	3.4440	1.0970	2.9826	3.7988	2.6199		2.7899	2.4950	4.2726	3.0680	4.0957	3.9889	1.7695
H10	2.4177	2.8157	3.4440	2.1723	2.9826	1.0970	3.7988	2.6199	2.7899		4.2726	2.4950	4.0957	3.0680	1.7695	3.9889
H11	3.7615	2.1638	1.0982	3.4993	2.1497	4.0633	2.4701	2.4806	2.4950	4.2726		4.3119	1.7668	3.8078	5.0979	2.4974
H12	3.7615	2.1638	3.4993	1.0982	4.0633	2.1497	2.4701	2.4806	4.2726	2.4950	4.3119		3.8078	1.7668	2.4974	5.0979
H13	2.9922	2.1648	1.0967	2.8210	2.1511	3.4500	2.4963	3.0662	3.0680	4.0957	1.7668	3.8078		2.6386	4.2743	2.4864
H14	2.9922	2.1648	2.8210	1.0967	3.4500	2.1511	2.4963	3.0662	4.0957	3.0680	3.8078	1.7668	2.6386		2.4864	4.2743
H15	2.3705	3.5019	4.0593	2.1796	3.7184	1.0936	4.3222	3.8001	3.9889	1.7695	5.0979	2.4974	4.2743	2.4864		4.5808
H16	2.3705	3.5019	2.1796	4.0593	1.0936	3.7184	4.3222	3.8001	1.7695	3.9889	2.4974	5.0979	2.4864	4.2743	4.5808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.889	S1	C5	H9	108.678
S1	C5	H16	105.800	S1	C6	C4	112.889
S1	C6	H10	108.678	S1	C6	H15	105.800
C2	C3	C5	112.747	C2	C3	H11	109.515
C2	C3	H13	109.580	C2	C4	C6	112.747
C2	C4	H12	109.515	C2	C4	H14	109.580
C3	C2	C4	113.157	C3	C2	H7	109.545
C3	C2	H8	108.987	C3	C5	H9	110.404
C3	C5	H16	111.287	C4	C2	H7	109.545
C4	C2	H8	108.987	C4	C6	H10	110.404
C4	C6	H15	111.287	C5	S1	C6	97.855
C5	C3	H11	108.842	C5	C3	H13	108.878
C6	C4	H12	108.842	C6	C4	H14	108.878
H7	C2	H8	106.393	H9	C5	H16	107.537
H10	C6	H15	107.537	H11	C3	H13	107.116
H12	C4	H14	107.116

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

using model chemistry: B97D3/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	-0.122
2	C	-0.128
3	C	-0.118
4	C	-0.118
5	C	-0.143
6	C	-0.143
7	H	0.075
8	H	0.059
9	H	0.082
10	H	0.082
11	H	0.074
12	H	0.074
13	H	0.071
14	H	0.071
15	H	0.092
16	H	0.092

	x	y	z	Total
	1.202	1.355	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	10.186	1.132	0.000
y	1.132	11.687	0.000
z	0.000	0.000	12.506

<r²>	197.835
(<r²>)^1/2	14.065

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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