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	hartrees
Energy at 0K	-594.663170
Energy at 298.15K	-594.675481
Nuclear repulsion energy	310.980165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3004	19.53
2	A	3088	2980	52.70
3	A	3078	2970	39.48
4	A	3038	2932	19.82
5	A	3031	2925	29.29
6	A	3021	2915	21.96
7	A	1467	1415	2.50
8	A	1450	1399	11.14
9	A	1438	1388	6.77
10	A	1374	1326	0.97
11	A	1325	1278	4.24
12	A	1257	1213	1.58
13	A	1231	1187	5.07
14	A	1070	1033	1.62
15	A	1037	1000	0.57
16	A	976	941	7.54
17	A	836	807	4.97
18	A	829	800	0.18
19	A	663	640	4.13
20	A	499	482	0.85
21	A	360	348	0.68
22	A	346	333	0.14
23	A	183	176	1.98
24	A	3114	3005	9.08
25	A	3081	2973	19.88
26	A	3040	2934	26.19
27	A	3031	2925	38.81
28	A	1443	1393	5.77
29	A	1434	1384	0.46
30	A	1384	1335	0.06
31	A	1359	1311	0.17
32	A	1281	1236	3.71
33	A	1280	1235	16.67
34	A	1162	1121	0.32
35	A	1111	1072	0.12
36	A	1086	1048	0.43
37	A	948	915	1.03
38	A	908	876	3.26
39	A	792	765	0.03
40	A	693	669	0.27
41	A	402	388	0.15
42	A	238	230	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.513	0.000
C2	0.063	-1.721	0.000
C3	0.380	-0.945	1.280
C4	0.380	-0.945	-1.280
C5	-0.381	0.374	1.377
C6	-0.381	0.374	-1.377
H7	0.623	-2.671	0.000
H8	-1.009	-1.997	0.000
H9	-1.471	0.198	1.405
H10	-1.471	0.198	-1.405
H11	0.129	-1.566	2.158
H12	0.129	-1.566	-2.158
H13	1.463	-0.738	1.333
H14	1.463	-0.738	-1.333
H15	-0.114	0.925	-2.292
H16	-0.114	0.925	2.292

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2348	2.7968	2.7968	1.8270	1.8270	4.2303	3.6515	2.4216	2.4216	3.7620	3.7620	2.9977	2.9977	2.3695	2.3695
C2	3.2348		1.5303	1.5303	2.5463	2.5463	1.1027	1.1065	2.8303	2.8303	2.1648	2.1648	2.1687	2.1687	3.5054	3.5054
C3	2.7968	1.5303		2.5598	1.5255	3.0622	2.1630	2.1617	2.1788	3.4552	1.1046	3.5027	1.1040	2.8360	4.0621	2.1826
C4	2.7968	1.5303	2.5598		3.0622	1.5255	2.1630	2.1617	3.4552	2.1788	3.5027	1.1046	2.8360	1.1040	2.1826	4.0621
C5	1.8270	2.5463	1.5255	3.0622		2.7541	3.4897	2.8125	1.1044	2.9928	2.1525	4.0645	2.1540	3.4615	3.7201	1.1009
C6	1.8270	2.5463	3.0622	1.5255	2.7541		3.4897	2.8125	2.9928	1.1044	4.0645	2.1525	3.4615	2.1540	1.1009	3.7201
H7	4.2303	1.1027	2.1630	2.1630	3.4897	3.4897		1.7655	3.8198	3.8198	2.4746	2.4746	2.4939	2.4939	4.3278	4.3278
H8	3.6515	1.1065	2.1617	2.1617	2.8125	2.8125	1.7655		2.6465	2.6465	2.4774	2.4774	3.0774	3.0774	3.8194	3.8194
H9	2.4216	2.8303	2.1788	3.4552	1.1044	2.9928	3.8198	2.6465		2.8094	2.4978	4.2854	3.0807	4.1207	4.0045	1.7762
H10	2.4216	2.8303	3.4552	2.1788	2.9928	1.1044	3.8198	2.6465	2.8094		4.2854	2.4978	4.1207	3.0807	1.7762	4.0045
H11	3.7620	2.1648	1.1046	3.5027	2.1525	4.0645	2.4746	2.4774	2.4978	4.2854		4.3163	1.7737	3.8279	5.1058	2.5058
H12	3.7620	2.1648	3.5027	1.1046	4.0645	2.1525	2.4746	2.4774	4.2854	2.4978	4.3163		3.8279	1.7737	2.5058	5.1058
H13	2.9977	2.1687	1.1040	2.8360	2.1540	3.4615	2.4939	3.0774	3.0807	4.1207	1.7737	3.8279		2.6658	4.2893	2.4851
H14	2.9977	2.1687	2.8360	1.1040	3.4615	2.1540	2.4939	3.0774	4.1207	3.0807	3.8279	1.7737	2.6658		2.4851	4.2893
H15	2.3695	3.5054	4.0621	2.1826	3.7201	1.1009	4.3278	3.8194	4.0045	1.7762	5.1058	2.5058	4.2893	2.4851		4.5850
H16	2.3695	3.5054	2.1826	4.0621	1.1009	3.7201	4.3278	3.8194	1.7762	4.0045	2.5058	5.1058	2.4851	4.2893	4.5850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.764	S1	C5	H9	108.887
S1	C5	H16	105.347	S1	C6	C4	112.764
S1	C6	H10	108.887	S1	C6	H15	105.347
C2	C3	C5	112.874	C2	C3	H11	109.422
C2	C3	H13	109.768	C2	C4	C6	112.874
C2	C4	H12	109.422	C2	C4	H14	109.768
C3	C2	C4	113.519	C3	C2	H7	109.398
C3	C2	H8	109.078	C3	C5	H9	110.865
C3	C5	H16	111.384	C4	C2	H7	109.398
C4	C2	H8	109.078	C4	C6	H10	110.865
C4	C6	H15	111.384	C5	S1	C6	97.824
C5	C3	H11	108.794	C5	C3	H13	108.950
C6	C4	H12	108.794	C6	C4	H14	108.950
H7	C2	H8	106.103	H9	C5	H16	107.303
H10	C6	H15	107.303	H11	C3	H13	106.848
H12	C4	H14	106.848

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.066
2	C	-0.061
3	C	-0.038
4	C	-0.038
5	C	-0.141
6	C	-0.141
7	H	0.032
8	H	0.030
9	H	0.066
10	H	0.066
11	H	0.033
12	H	0.033
13	H	0.044
14	H	0.044
15	H	0.069
16	H	0.069

	x	y	z	Total
	-0.360	-1.734	0.000	1.771
CHELPG
AIM
ESP

<r²>	197.438
(<r²>)^1/2	14.051

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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