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	hartrees
Energy at 0K	-594.820117
Energy at 298.15K	-594.832432
Nuclear repulsion energy	310.403164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2989	27.28
2	A	3065	2961	85.86
3	A	3052	2949	58.47
4	A	3028	2926	21.30
5	A	3016	2914	24.94
6	A	3004	2903	19.79
7	A	1513	1462	3.32
8	A	1501	1450	12.06
9	A	1488	1438	9.10
10	A	1393	1346	0.93
11	A	1356	1310	7.01
12	A	1279	1236	2.25
13	A	1256	1214	7.06
14	A	1093	1056	4.31
15	A	1024	990	0.93
16	A	986	953	10.32
17	A	845	816	3.39
18	A	815	788	2.28
19	A	645	623	4.83
20	A	509	492	1.04
21	A	361	349	0.26
22	A	347	335	0.13
23	A	184	178	1.93
24	A	3094	2990	17.04
25	A	3056	2953	25.41
26	A	3030	2927	21.20
27	A	3016	2914	55.92
28	A	1492	1442	4.61
29	A	1484	1434	1.14
30	A	1397	1350	0.06
31	A	1384	1338	0.05
32	A	1317	1272	21.00
33	A	1302	1258	1.02
34	A	1177	1137	0.13
35	A	1117	1080	0.86
36	A	1087	1051	0.02
37	A	941	909	0.01
38	A	916	885	4.97
39	A	805	778	0.10
40	A	677	655	0.76
41	A	403	390	0.20
42	A	240	231	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.520	0.000
C2	0.062	-1.728	0.000
C3	0.380	-0.949	1.284
C4	0.380	-0.949	-1.284
C5	-0.381	0.375	1.382
C6	-0.381	0.375	-1.382
H7	0.620	-2.670	0.000
H8	-1.002	-2.004	0.000
H9	-1.462	0.201	1.410
H10	-1.462	0.201	-1.410
H11	0.129	-1.565	2.156
H12	0.129	-1.565	-2.156
H13	1.456	-0.748	1.338
H14	1.456	-0.748	-1.338
H15	-0.114	0.917	-2.292
H16	-0.114	0.917	2.292

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2487	2.8085	2.8085	1.8346	1.8346	4.2358	3.6637	2.4214	2.4214	3.7658	3.7658	3.0092	3.0092	2.3732	2.3732
C2	3.2487		1.5356	1.5356	2.5556	2.5556	1.0951	1.0985	2.8335	2.8335	2.1635	2.1635	2.1671	2.1671	3.5049	3.5049
C3	2.8085	1.5356		2.5682	1.5302	3.0727	2.1611	2.1616	2.1747	3.4598	1.0971	3.5041	1.0957	2.8415	4.0642	2.1778
C4	2.8085	1.5356	2.5682		3.0727	1.5302	2.1611	2.1616	3.4598	2.1747	3.5041	1.0971	2.8415	1.0957	2.1778	4.0642
C5	1.8346	2.5556	1.5302	3.0727		2.7646	3.4910	2.8210	1.0952	2.9990	2.1499	4.0675	2.1535	3.4694	3.7241	1.0922
C6	1.8346	2.5556	3.0727	1.5302	2.7646		3.4910	2.8210	2.9990	1.0952	4.0675	2.1499	3.4694	2.1535	1.0922	3.7241
H7	4.2358	1.0951	2.1611	2.1611	3.4910	3.4910		1.7530	3.8162	3.8162	2.4725	2.4725	2.4870	2.4870	4.3202	4.3202
H8	3.6637	1.0985	2.1616	2.1616	2.8210	2.8210	1.7530		2.6572	2.6572	2.4740	2.4740	3.0674	3.0674	3.8179	3.8179
H9	2.4214	2.8335	2.1747	3.4598	1.0952	2.9990	3.8162	2.6572		2.8195	2.4907	4.2852	3.0689	4.1188	4.0043	1.7626
H10	2.4214	2.8335	3.4598	2.1747	2.9990	1.0952	3.8162	2.6572	2.8195		4.2852	2.4907	4.1188	3.0689	1.7626	4.0043
H11	3.7658	2.1635	1.0971	3.5041	2.1499	4.0675	2.4725	2.4740	2.4907	4.2852		4.3126	1.7601	3.8263	5.1000	2.4975
H12	3.7658	2.1635	3.5041	1.0971	4.0675	2.1499	2.4725	2.4740	4.2852	2.4907	4.3126		3.8263	1.7601	2.4975	5.1000
H13	3.0092	2.1671	1.0957	2.8415	2.1535	3.4694	2.4870	3.0674	3.0689	4.1188	1.7601	3.8263		2.6765	4.2921	2.4800
H14	3.0092	2.1671	2.8415	1.0957	3.4694	2.1535	2.4870	3.0674	4.1188	3.0689	3.8263	1.7601	2.6765		2.4800	4.2921
H15	2.3732	3.5049	4.0642	2.1778	3.7241	1.0922	4.3202	3.8179	4.0043	1.7626	5.1000	2.4975	4.2921	2.4800		4.5850
H16	2.3732	3.5049	2.1778	4.0642	1.0922	3.7241	4.3202	3.8179	1.7626	4.0043	2.4975	5.1000	2.4800	4.2921	4.5850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.849	S1	C5	H9	108.843
S1	C5	H16	105.532	S1	C6	C4	112.849
S1	C6	H10	108.843	S1	C6	H15	105.532
C2	C3	C5	112.937	C2	C3	H11	109.401
C2	C3	H13	109.755	C2	C4	C6	112.937
C2	C4	H12	109.401	C2	C4	H14	109.755
C3	C2	C4	113.482	C3	C2	H7	109.325
C3	C2	H8	109.170	C3	C5	H9	110.767
C3	C5	H16	111.196	C4	C2	H7	109.325
C4	C2	H8	109.170	C4	C6	H10	110.767
C4	C6	H15	111.196	C5	S1	C6	97.780
C5	C3	H11	108.713	C5	C3	H13	109.068
C6	C4	H12	108.713	C6	C4	H14	109.068
H7	C2	H8	106.104	H9	C5	H16	107.378
H10	C6	H15	107.378	H11	C3	H13	106.774
H12	C4	H14	106.774

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	S	0.114	-0.265
2	C	-0.405	0.014
3	C	-0.379	0.073
4	C	-0.379	0.073
5	C	-0.574	-0.181
6	C	-0.574	-0.181
7	H	0.211	-0.011
8	H	0.197	0.021
9	H	0.229	0.093
10	H	0.229	0.093
11	H	0.207	-0.016
12	H	0.207	-0.016
13	H	0.217	0.014
14	H	0.217	0.014
15	H	0.241	0.138
16	H	0.241	0.138

	x	y	z	Total
	-0.397	-1.930	0.000	1.971
CHELPG
AIM
ESP	-0.485	-1.899	0.000	1.959

	x	y	z
x	11.322	0.051	-0.473
y	0.051	11.499	-0.117
z	-0.473	-0.117	8.795

<r²>	199.028
(<r²>)^1/2	14.108

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

using model chemistry: B3LYP/6-311G*

States and conformations

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