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	hartrees
Energy at 0K	-594.728723
Energy at 298.15K	-594.740988
Nuclear repulsion energy	312.993429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2989	23.07
2	A	3092	2964	70.29
3	A	3081	2954	52.04
4	A	3046	2920	25.01
5	A	3038	2912	28.73
6	A	3025	2900	23.58
7	A	1499	1437	4.69
8	A	1484	1423	13.64
9	A	1473	1412	11.53
10	A	1388	1330	0.43
11	A	1349	1293	5.39
12	A	1278	1225	0.72
13	A	1250	1198	8.30
14	A	1088	1043	3.65
15	A	1040	997	1.07
16	A	983	942	10.65
17	A	838	804	5.24
18	A	830	795	0.94
19	A	671	643	4.29
20	A	484	464	0.72
21	A	352	337	0.42
22	A	336	322	0.06
23	A	176	168	1.79
24	A	3120	2990	14.87
25	A	3084	2957	23.01
26	A	3048	2922	20.92
27	A	3038	2913	51.74
28	A	1477	1416	5.44
29	A	1468	1407	1.44
30	A	1396	1338	0.03
31	A	1374	1317	0.16
32	A	1308	1254	14.48
33	A	1298	1244	4.83
34	A	1176	1127	0.10
35	A	1112	1066	0.47
36	A	1102	1057	0.50
37	A	956	917	0.73
38	A	910	873	4.48
39	A	797	764	0.18
40	A	700	671	0.32
41	A	394	378	0.24
42	A	233	223	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.767	-1.295	0.000
C2	0.816	1.510	0.000
C3	0.146	1.001	1.271
C4	0.146	1.001	-1.271
C5	0.146	-0.515	1.363
C6	0.146	-0.515	-1.363
H7	0.820	2.603	0.000
H8	1.869	1.200	0.000
H9	1.168	-0.904	1.371
H10	1.168	-0.904	-1.371
H11	0.660	1.411	2.147
H12	0.660	1.411	-2.147
H13	-0.888	1.359	1.312
H14	-0.888	1.359	-1.312
H15	-0.341	-0.858	-2.277
H16	-0.341	-0.858	2.277

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2209	2.7788	2.7788	1.8159	1.8159	4.2086	3.6295	2.4038	2.4038	3.7373	3.7373	2.9632	2.9632	2.3574	2.3574
C2	3.2209		1.5246	1.5246	2.5316	2.5316	1.0931	1.0971	2.7987	2.7987	2.1550	2.1550	2.1556	2.1556	3.4826	3.4826
C3	2.7788	1.5246		2.5426	1.5197	3.0395	2.1532	2.1504	2.1651	3.4144	1.0952	3.4811	1.0942	2.8053	4.0352	2.1689
C4	2.7788	1.5246	2.5426		3.0395	1.5197	2.1532	2.1504	3.4144	2.1651	3.4811	1.0952	2.8053	1.0942	2.1689	4.0352
C5	1.8159	2.5316	1.5197	3.0395		2.7252	3.4695	2.7873	1.0941	2.9442	2.1426	4.0365	2.1414	3.4259	3.6878	1.0907
C6	1.8159	2.5316	3.0395	1.5197	2.7252		3.4695	2.7873	2.9442	1.0941	4.0365	2.1426	3.4259	2.1414	1.0907	3.6878
H7	4.2086	1.0931	2.1532	2.1532	3.4695	3.4695		1.7516	3.7820	3.7820	2.4612	2.4612	2.4866	2.4866	4.3021	4.3021
H8	3.6295	1.0971	2.1504	2.1504	2.7873	2.7873	1.7516		2.6075	2.6075	2.4727	2.4727	3.0566	3.0566	3.7816	3.7816
H9	2.4038	2.7987	2.1651	3.4144	1.0941	2.9442	3.7820	2.6075		2.7416	2.4941	4.2419	3.0585	4.0681	3.9478	1.7608
H10	2.4038	2.7987	3.4144	2.1651	2.9442	1.0941	3.7820	2.6075	2.7416		4.2419	2.4941	4.0681	3.0585	1.7608	3.9478
H11	3.7373	2.1550	1.0952	3.4811	2.1426	4.0365	2.4612	2.4727	2.4941	4.2419		4.2942	1.7594	3.7901	5.0715	2.4828
H12	3.7373	2.1550	3.4811	1.0952	4.0365	2.1426	2.4612	2.4727	4.2419	2.4941	4.2942		3.7901	1.7594	2.4828	5.0715
H13	2.9632	2.1556	1.0942	2.8053	2.1414	3.4259	2.4866	3.0566	3.0585	4.0681	1.7594	3.7901		2.6243	4.2539	2.4790
H14	2.9632	2.1556	2.8053	1.0942	3.4259	2.1414	2.4866	3.0566	4.0681	3.0585	3.7901	1.7594	2.6243		2.4790	4.2539
H15	2.3574	3.4826	4.0352	2.1689	3.6878	1.0907	4.3021	3.7816	3.9478	1.7608	5.0715	2.4828	4.2539	2.4790		4.5539
H16	2.3574	3.4826	2.1689	4.0352	1.0907	3.6878	4.3021	3.7816	1.7608	3.9478	2.4828	5.0715	2.4790	4.2539	4.5539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.534	S1	C5	H9	108.852
S1	C5	H16	105.678	S1	C6	C4	112.534
S1	C6	H10	108.852	S1	C6	H15	105.678
C2	C3	C5	112.528	C2	C3	H11	109.602
C2	C3	H13	109.705	C2	C4	C6	112.528
C2	C4	H12	109.602	C2	C4	H14	109.705
C3	C2	C4	112.994	C3	C2	H7	109.577
C3	C2	H8	109.127	C3	C5	H9	110.806
C3	C5	H16	111.313	C4	C2	H7	109.577
C4	C2	H8	109.127	C4	C6	H10	110.806
C4	C6	H15	111.313	C5	S1	C6	97.245
C5	C3	H11	108.969	C5	C3	H13	108.927
C6	C4	H12	108.969	C6	C4	H14	108.927
H7	C2	H8	106.210	H9	C5	H16	107.399
H10	C6	H15	107.399	H11	C3	H13	106.949
H12	C4	H14	106.949

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

using model chemistry: B1B95/6-311G*

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
1	S	0.131
2	C	-0.434
3	C	-0.417
4	C	-0.417
5	C	-0.612
6	C	-0.612
7	H	0.226
8	H	0.215
9	H	0.245
10	H	0.245
11	H	0.222
12	H	0.222
13	H	0.236
14	H	0.236
15	H	0.256
16	H	0.256

	x	y	z	Total
	1.316	1.434	0.000	1.946
CHELPG
AIM
ESP

	x	y	z
x	9.443	1.173	0.000
y	1.173	10.742	0.000
z	0.000	0.000	11.442

<r²>	195.466
(<r²>)^1/2	13.981

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

using model chemistry: B1B95/6-311G*

States and conformations

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