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	hartrees
Energy at 0K	-592.712385
Energy at 298.15K	-592.725069
Nuclear repulsion energy	312.476400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	2939	30.75
2	A	3214	2910	82.26
3	A	3200	2897	61.85
4	A	3184	2883	13.62
5	A	3163	2864	21.39
6	A	3147	2850	21.25
7	A	1623	1470	0.36
8	A	1608	1456	7.87
9	A	1595	1445	5.03
10	A	1510	1368	2.15
11	A	1460	1322	7.33
12	A	1374	1244	0.79
13	A	1344	1217	6.15
14	A	1174	1063	2.22
15	A	1089	986	1.03
16	A	1060	960	7.46
17	A	902	817	2.50
18	A	866	784	1.42
19	A	707	640	4.49
20	A	540	489	0.52
21	A	381	345	0.58
22	A	370	335	0.04
23	A	190	172	2.23
24	A	3246	2939	16.73
25	A	3205	2903	38.05
26	A	3184	2883	22.23
27	A	3162	2863	52.16
28	A	1604	1452	1.06
29	A	1591	1440	0.09
30	A	1516	1373	0.33
31	A	1491	1350	0.66
32	A	1421	1287	23.14
33	A	1391	1259	2.50
34	A	1262	1143	0.10
35	A	1184	1072	0.35
36	A	1155	1046	0.00
37	A	1003	908	0.02
38	A	983	890	3.82
39	A	861	780	0.14
40	A	748	677	1.49
41	A	429	388	0.18
42	A	251	227	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.502	0.000
C2	0.047	-1.719	0.000
C3	0.378	-0.944	1.279
C4	0.378	-0.944	-1.279
C5	-0.372	0.383	1.378
C6	-0.372	0.383	-1.378
H7	0.590	-2.660	0.000
H8	-1.012	-1.974	0.000
H9	-1.443	0.213	1.416
H10	-1.443	0.213	-1.416
H11	0.124	-1.553	2.144
H12	0.124	-1.553	-2.144
H13	1.447	-0.753	1.325
H14	1.447	-0.753	-1.325
H15	-0.093	0.919	-2.277
H16	-0.093	0.919	2.277

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2212	2.7865	2.7865	1.8135	1.8135	4.2035	3.6206	2.3981	2.3981	3.7350	3.7350	2.9893	2.9893	2.3527	2.3527
C2	3.2212		1.5313	1.5313	2.5475	2.5475	1.0865	1.0898	2.8214	2.8214	2.1520	2.1520	2.1557	2.1557	3.4873	3.4873
C3	2.7865	1.5313		2.5582	1.5274	3.0629	2.1502	2.1513	2.1622	3.4527	1.0881	3.4864	1.0869	2.8218	4.0423	2.1654
C4	2.7865	1.5313	2.5582		3.0629	1.5274	2.1502	2.1513	3.4527	2.1622	3.4864	1.0881	2.8218	1.0869	2.1654	4.0423
C5	1.8135	2.5475	1.5274	3.0629		2.7552	3.4757	2.8041	1.0858	2.9972	2.1406	4.0495	2.1446	3.4500	3.7044	1.0835
C6	1.8135	2.5475	3.0629	1.5274	2.7552		3.4757	2.8041	2.9972	1.0858	4.0495	2.1406	3.4500	2.1446	1.0835	3.7044
H7	4.2035	1.0865	2.1502	2.1502	3.4757	3.4757		1.7432	3.7942	3.7942	2.4575	2.4575	2.4747	2.4747	4.2962	4.2962
H8	3.6206	1.0898	2.1513	2.1513	2.8041	2.8041	1.7432		2.6411	2.6411	2.4627	2.4627	3.0485	3.0485	3.7945	3.7945
H9	2.3981	2.8214	2.1622	3.4527	1.0858	2.9972	3.7942	2.6411		2.8325	2.4712	4.2725	3.0487	4.0991	3.9953	1.7499
H10	2.3981	2.8214	3.4527	2.1622	2.9972	1.0858	3.7942	2.6411	2.8325		4.2725	2.4712	4.0991	3.0487	1.7499	3.9953
H11	3.7350	2.1520	1.0881	3.4864	2.1406	4.0495	2.4575	2.4627	2.4712	4.2725		4.2886	1.7497	3.7986	5.0703	2.4851
H12	3.7350	2.1520	3.4864	1.0881	4.0495	2.1406	2.4575	2.4627	4.2725	2.4712	4.2886		3.7986	1.7497	2.4851	5.0703
H13	2.9893	2.1557	1.0869	2.8218	2.1446	3.4500	2.4747	3.0485	3.0487	4.0991	1.7497	3.7986		2.6507	4.2597	2.4642
H14	2.9893	2.1557	2.8218	1.0869	3.4500	2.1446	2.4747	3.0485	4.0991	3.0487	3.7986	1.7497	2.6507		2.4642	4.2597
H15	2.3527	3.4873	4.0423	2.1654	3.7044	1.0835	4.2962	3.7945	3.9953	1.7499	5.0703	2.4851	4.2597	2.4642		4.5545
H16	2.3527	3.4873	2.1654	4.0423	1.0835	3.7044	4.2962	3.7945	1.7499	3.9953	2.4851	5.0703	2.4642	4.2597	4.5545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.756	S1	C5	H9	109.011
S1	C5	H16	105.833	S1	C6	C4	112.756
S1	C6	H10	109.011	S1	C6	H15	105.833
C2	C3	C5	112.794	C2	C3	H11	109.317
C2	C3	H13	109.679	C2	C4	C6	112.794
C2	C4	H12	109.317	C2	C4	H14	109.679
C3	C2	C4	113.298	C3	C2	H7	109.269
C3	C2	H8	109.162	C3	C5	H9	110.537
C3	C5	H16	110.926	C4	C2	H7	109.269
C4	C2	H8	109.162	C4	C6	H10	110.537
C4	C6	H15	110.926	C5	S1	C6	98.862
C5	C3	H11	108.697	C5	C3	H13	109.077
C6	C4	H12	108.697	C6	C4	H14	109.077
H7	C2	H8	106.450	H9	C5	H16	107.544
H10	C6	H15	107.544	H11	C3	H13	107.112
H12	C4	H14	107.112

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

using model chemistry: HF/6-31G(2df,p)

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	-0.107
2	C	-0.244
3	C	-0.234
4	C	-0.234
5	C	-0.278
6	C	-0.278
7	H	0.128
8	H	0.118
9	H	0.145
10	H	0.145
11	H	0.126
12	H	0.126
13	H	0.136
14	H	0.136
15	H	0.156
16	H	0.156

	x	y	z	Total
	-0.418	-1.970	0.000	2.014
CHELPG
AIM
ESP

	x	y	z
x	8.361	-0.037	0.000
y	-0.037	10.380	0.000
z	0.000	0.000	10.724

<r²>	196.444
(<r²>)^1/2	14.016

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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