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	hartrees
Energy at 0K	-594.726659
Energy at 298.15K	-594.739016
Nuclear repulsion energy	312.040046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	2992	18.99
2	A	3120	2968	51.56
3	A	3108	2957	36.33
4	A	3071	2922	20.85
5	A	3062	2914	23.40
6	A	3051	2903	21.45
7	A	1511	1438	2.27
8	A	1496	1424	12.14
9	A	1483	1411	9.20
10	A	1398	1331	0.64
11	A	1355	1289	5.74
12	A	1283	1221	1.14
13	A	1257	1196	6.73
14	A	1096	1042	2.38
15	A	1044	994	0.57
16	A	991	943	9.33
17	A	846	805	5.40
18	A	838	797	0.82
19	A	676	643	3.88
20	A	504	479	0.70
21	A	362	344	0.65
22	A	349	332	0.09
23	A	185	176	2.16
24	A	3146	2993	8.67
25	A	3113	2962	19.24
26	A	3073	2924	19.00
27	A	3062	2914	42.21
28	A	1490	1417	4.73
29	A	1479	1407	0.72
30	A	1406	1338	0.09
31	A	1382	1315	0.13
32	A	1315	1252	18.01
33	A	1303	1239	2.09
34	A	1182	1125	0.02
35	A	1118	1064	0.54
36	A	1107	1053	0.38
37	A	958	911	0.42
38	A	923	878	4.33
39	A	808	769	0.13
40	A	708	673	0.26
41	A	403	383	0.26
42	A	240	229	0.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.508	0.000
C2	0.057	-1.719	0.000
C3	0.381	-0.943	1.276
C4	0.381	-0.943	-1.276
C5	-0.378	0.376	1.373
C6	-0.378	0.376	-1.373
H7	0.607	-2.665	0.000
H8	-1.010	-1.982	0.000
H9	-1.459	0.197	1.403
H10	-1.459	0.197	-1.403
H11	0.132	-1.557	2.150
H12	0.132	-1.557	-2.150
H13	1.456	-0.740	1.323
H14	1.456	-0.740	-1.323
H15	-0.112	0.918	-2.283
H16	-0.112	0.918	2.283

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2275	2.7896	2.7896	1.8194	1.8194	4.2172	3.6328	2.4112	2.4112	3.7462	3.7462	2.9870	2.9870	2.3610	2.3610
C2	3.2275		1.5286	1.5286	2.5417	2.5417	1.0947	1.0982	2.8171	2.8171	2.1578	2.1578	2.1603	2.1603	3.4919	3.4919
C3	2.7896	1.5286		2.5530	1.5243	3.0550	2.1556	2.1544	2.1680	3.4440	1.0964	3.4902	1.0956	2.8201	4.0468	2.1722
C4	2.7896	1.5286	2.5530		3.0550	1.5243	2.1556	2.1544	3.4440	2.1680	3.4902	1.0964	2.8201	1.0956	2.1722	4.0468
C5	1.8194	2.5417	1.5243	3.0550		2.7457	3.4787	2.7999	1.0958	2.9837	2.1444	4.0505	2.1474	3.4458	3.7057	1.0926
C6	1.8194	2.5417	3.0550	1.5243	2.7457		3.4787	2.7999	2.9837	1.0958	4.0505	2.1444	3.4458	2.1474	1.0926	3.7057
H7	4.2172	1.0947	2.1556	2.1556	3.4787	3.4787		1.7553	3.7986	3.7986	2.4654	2.4654	2.4855	2.4855	4.3090	4.3090
H8	3.6328	1.0982	2.1544	2.1544	2.7999	2.7999	1.7553		2.6299	2.6299	2.4715	2.4715	3.0615	3.0615	3.7981	3.7981
H9	2.4112	2.8171	2.1680	3.4440	1.0958	2.9837	3.7986	2.6299		2.8051	2.4833	4.2697	3.0632	4.0991	3.9899	1.7633
H10	2.4112	2.8171	3.4440	2.1680	2.9837	1.0958	3.7986	2.6299	2.8051		4.2697	2.4833	4.0991	3.0632	1.7633	3.9899
H11	3.7462	2.1578	1.0964	3.4902	2.1444	4.0505	2.4654	2.4715	2.4833	4.2697		4.3007	1.7625	3.8055	5.0833	2.4899
H12	3.7462	2.1578	3.4902	1.0964	4.0505	2.1444	2.4654	2.4715	4.2697	2.4833	4.3007		3.8055	1.7625	2.4899	5.0833
H13	2.9870	2.1603	1.0956	2.8201	2.1474	3.4458	2.4855	3.0615	3.0632	4.0991	1.7625	3.8055		2.6450	4.2671	2.4757
H14	2.9870	2.1603	2.8201	1.0956	3.4458	2.1474	2.4855	3.0615	4.0991	3.0632	3.8055	1.7625	2.6450		2.4757	4.2671
H15	2.3610	3.4919	4.0468	2.1722	3.7057	1.0926	4.3090	3.7981	3.9899	1.7633	5.0833	2.4899	4.2671	2.4757		4.5666
H16	2.3610	3.4919	2.1722	4.0468	1.0926	3.7057	4.3090	3.7981	1.7633	3.9899	2.4899	5.0833	2.4757	4.2671	4.5666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.784	S1	C5	H9	109.068
S1	C5	H16	105.619	S1	C6	C4	112.784
S1	C6	H10	109.068	S1	C6	H15	105.619
C2	C3	C5	112.728	C2	C3	H11	109.473
C2	C3	H13	109.719	C2	C4	C6	112.728
C2	C4	H12	109.473	C2	C4	H14	109.719
C3	C2	C4	113.249	C3	C2	H7	109.403
C3	C2	H8	109.103	C3	C5	H9	110.609
C3	C5	H16	111.137	C4	C2	H7	109.403
C4	C2	H8	109.103	C4	C6	H10	110.609
C4	C6	H15	111.137	C5	S1	C6	97.971
C5	C3	H11	108.718	C5	C3	H13	108.999
C6	C4	H12	108.718	C6	C4	H14	108.999
H7	C2	H8	106.346	H9	C5	H16	107.366
H10	C6	H15	107.366	H11	C3	H13	107.036
H12	C4	H14	107.036

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

using model chemistry: mPW1PW91/6-31G**

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	0.095
2	C	-0.242
3	C	-0.243
4	C	-0.243
5	C	-0.406
6	C	-0.406
7	H	0.132
8	H	0.122
9	H	0.155
10	H	0.155
11	H	0.131
12	H	0.131
13	H	0.143
14	H	0.143
15	H	0.165
16	H	0.165

	x	y	z	Total
	-0.415	-1.913	0.000	1.958
CHELPG
AIM
ESP

<r²>	196.214
(<r²>)^1/2	14.008

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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