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	hartrees
Energy at 0K	-594.777987
Energy at 298.15K	-594.790317
HF Energy	-594.777987
Nuclear repulsion energy	312.556278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2992	16.49
2	A'	3101	2964	53.78
3	A'	3094	2958	50.57
4	A'	3057	2922	21.64
5	A'	3051	2916	23.05
6	A'	3028	2895	23.45
7	A'	1498	1432	1.76
8	A'	1488	1423	14.44
9	A'	1473	1408	7.40
10	A'	1391	1330	0.57
11	A'	1344	1285	2.38
12	A'	1276	1220	0.63
13	A'	1247	1192	4.86
14	A'	1085	1037	1.55
15	A'	1040	994	0.46
16	A'	987	944	7.80
17	A'	837	800	4.30
18	A'	828	792	0.86
19	A'	668	639	3.28
20	A'	503	481	0.59
21	A'	358	342	0.67
22	A'	347	332	0.01
23	A'	170	163	1.90
24	A"	3130	2993	12.36
25	A"	3094	2958	28.25
26	A"	3060	2925	11.33
27	A"	3051	2917	44.58
28	A"	1483	1417	4.65
29	A"	1470	1406	1.45
30	A"	1390	1329	0.01
31	A"	1375	1315	0.18
32	A"	1309	1251	12.81
33	A"	1293	1236	4.66
34	A"	1175	1123	0.14
35	A"	1112	1063	0.28
36	A"	1097	1049	0.30
37	A"	950	908	0.58
38	A"	919	879	4.15
39	A"	802	766	0.02
40	A"	700	670	0.26
41	A"	405	387	0.18
42	A"	229	218	0.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.748	-1.309	0.000
C2	0.809	1.517	0.000
C3	0.138	1.008	1.274
C4	0.138	1.008	-1.274
C5	0.138	-0.513	1.372
C6	0.138	-0.513	-1.372
H7	0.809	2.608	0.000
H8	1.859	1.207	0.000
H9	1.161	-0.894	1.393
H10	1.161	-0.894	-1.393
H11	0.655	1.417	2.146
H12	0.655	1.417	-2.146
H13	-0.892	1.367	1.314
H14	-0.892	1.367	-1.314
H15	-0.357	-0.848	-2.282
H16	-0.357	-0.848	2.282

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2270	2.7891	2.7891	1.8172	1.8172	4.2157	3.6234	2.3997	2.3997	3.7427	3.7427	2.9849	2.9849	2.3606	2.3606
C2	3.2270		1.5273	1.5273	2.5399	2.5399	1.0911	1.0951	2.8070	2.8070	2.1539	2.1539	2.1548	2.1548	3.4872	3.4872
C3	2.7891	1.5273		2.5485	1.5236	3.0517	2.1528	2.1503	2.1629	3.4318	1.0929	3.4832	1.0922	2.8090	4.0418	2.1693
C4	2.7891	1.5273	2.5485		3.0517	1.5236	2.1528	2.1503	3.4318	2.1629	3.4832	1.0929	2.8090	1.0922	2.1693	4.0418
C5	1.8172	2.5399	1.5236	3.0517		2.7434	3.4743	2.7927	1.0920	2.9723	2.1425	4.0454	2.1444	3.4363	3.7021	1.0890
C6	1.8172	2.5399	3.0517	1.5236	2.7434		3.4743	2.7927	2.9723	1.0920	4.0454	2.1425	3.4363	2.1444	1.0890	3.7021
H7	4.2157	1.0911	2.1528	2.1528	3.4743	3.4743		1.7513	3.7857	3.7857	2.4593	2.4593	2.4821	2.4821	4.3027	4.3027
H8	3.6234	1.0951	2.1503	2.1503	2.7927	2.7927	1.7513		2.6156	2.6156	2.4697	2.4697	3.0532	3.0532	3.7867	3.7867
H9	2.3997	2.8070	2.1629	3.4318	1.0920	2.9723	3.7857	2.6156		2.7855	2.4832	4.2570	3.0556	4.0813	3.9760	1.7596
H10	2.3997	2.8070	3.4318	2.1629	2.9723	1.0920	3.7857	2.6156	2.7855		4.2570	2.4832	4.0813	3.0556	1.7596	3.9760
H11	3.7427	2.1539	1.0929	3.4832	2.1425	4.0454	2.4593	2.4697	2.4832	4.2570		4.2921	1.7575	3.7906	5.0756	2.4848
H12	3.7427	2.1539	3.4832	1.0929	4.0454	2.1425	2.4593	2.4697	4.2570	2.4832	4.2921		3.7906	1.7575	2.4848	5.0756
H13	2.9849	2.1548	1.0922	2.8090	2.1444	3.4363	2.4821	3.0532	3.0556	4.0813	1.7575	3.7906		2.6280	4.2573	2.4762
H14	2.9849	2.1548	2.8090	1.0922	3.4363	2.1444	2.4821	3.0532	4.0813	3.0556	3.7906	1.7575	2.6280		2.4762	4.2573
H15	2.3606	3.4872	4.0418	2.1693	3.7021	1.0890	4.3027	3.7867	3.9760	1.7596	5.0756	2.4848	4.2573	2.4762		4.5636
H16	2.3606	3.4872	2.1693	4.0418	1.0890	3.7021	4.3027	3.7867	1.7596	3.9760	2.4848	5.0756	2.4762	4.2573	4.5636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.908	S1	C5	H9	108.565
S1	C5	H16	105.900	S1	C6	C4	112.908
S1	C6	H10	108.565	S1	C6	H15	105.900
C2	C3	C5	112.719	C2	C3	H11	109.462
C2	C3	H13	109.569	C2	C4	C6	112.719
C2	C4	H12	109.462	C2	C4	H14	109.569
C3	C2	C4	113.091	C3	C2	H7	109.480
C3	C2	H8	109.055	C3	C5	H9	110.483
C3	C5	H16	111.172	C4	C2	H7	109.480
C4	C2	H8	109.055	C4	C6	H10	110.483
C4	C6	H15	111.172	C5	S1	C6	98.020
C5	C3	H11	108.830	C5	C3	H13	109.012
C6	C4	H12	108.830	C6	C4	H14	109.012
H7	C2	H8	106.464	H9	C5	H16	107.566
H10	C6	H15	107.566	H11	C3	H13	107.088
H12	C4	H14	107.088

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

using model chemistry: wB97X-D/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	-0.112
2	C	-0.193
3	C	-0.173
4	C	-0.173
5	C	-0.192
6	C	-0.192
7	H	0.103
8	H	0.092
9	H	0.107
10	H	0.107
11	H	0.102
12	H	0.102
13	H	0.098
14	H	0.098
15	H	0.113
16	H	0.113

	x	y	z	Total
	1.253	1.416	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	9.833	1.026	0.000
y	1.026	11.156	0.000
z	0.000	0.000	11.975

<r²>	195.953
(<r²>)^1/2	13.998

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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