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	hartrees
Energy at 0K	-594.723555
Energy at 298.15K	-594.735704
HF Energy	-594.723555
Nuclear repulsion energy	311.217383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	2995	24.12
2	A'	3009	2970	70.54
3	A'	2997	2958	55.14
4	A'	2961	2923	24.36
5	A'	2955	2917	32.66
6	A'	2944	2906	19.11
7	A'	1464	1445	3.12
8	A'	1452	1433	10.20
9	A'	1437	1418	5.69
10	A'	1346	1329	1.51
11	A'	1305	1288	4.37
12	A'	1234	1218	1.54
13	A'	1214	1198	4.73
14	A'	1056	1042	1.88
15	A'	1000	987	0.69
16	A'	961	948	6.29
17	A'	819	809	2.73
18	A'	798	788	1.90
19	A'	632	624	3.74
20	A'	492	485	0.56
21	A'	351	347	0.57
22	A'	338	333	0.05
23	A'	169	167	1.64
24	A"	3036	2996	16.51
25	A"	3000	2961	21.49
26	A"	2962	2924	26.16
27	A"	2956	2917	58.44
28	A"	1444	1425	3.06
29	A"	1433	1415	1.64
30	A"	1349	1331	0.08
31	A"	1338	1320	0.02
32	A"	1265	1249	16.17
33	A"	1261	1244	3.43
34	A"	1134	1119	0.16
35	A"	1078	1064	0.70
36	A"	1059	1045	0.10
37	A"	915	903	0.36
38	A"	890	878	3.63
39	A"	779	769	0.02
40	A"	663	654	0.49
41	A"	396	391	0.13
42	A"	226	223	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.759	-1.309	0.000
C2	0.817	1.521	0.000
C3	0.141	1.011	1.280
C4	0.141	1.011	-1.280
C5	0.141	-0.516	1.375
C6	0.141	-0.516	-1.375
H7	0.821	2.617	0.000
H8	1.870	1.205	0.000
H9	1.169	-0.901	1.392
H10	1.169	-0.901	-1.392
H11	0.661	1.419	2.157
H12	0.661	1.419	-2.157
H13	-0.894	1.371	1.320
H14	-0.894	1.371	-1.320
H15	-0.356	-0.859	-2.287
H16	-0.356	-0.859	2.287

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2389	2.7980	2.7980	1.8250	1.8250	4.2322	3.6377	2.4130	2.4130	3.7569	3.7569	2.9900	2.9900	2.3657	2.3657
C2	3.2389		1.5344	1.5344	2.5487	2.5487	1.0962	1.0999	2.8153	2.8153	2.1650	2.1650	2.1658	2.1658	3.5027	3.5027
C3	2.7980	1.5344		2.5599	1.5295	3.0627	2.1637	2.1597	2.1729	3.4420	1.0985	3.5001	1.0970	2.8216	4.0578	2.1808
C4	2.7980	1.5344	2.5599		3.0627	1.5295	2.1637	2.1597	3.4420	2.1729	3.5001	1.0985	2.8216	1.0970	2.1808	4.0578
C5	1.8250	2.5487	1.5295	3.0627		2.7503	3.4886	2.8002	1.0975	2.9766	2.1512	4.0611	2.1529	3.4489	3.7118	1.0940
C6	1.8250	2.5487	3.0627	1.5295	2.7503		3.4886	2.8002	2.9766	1.0975	4.0611	2.1512	3.4489	2.1529	1.0940	3.7118
H7	4.2322	1.0962	2.1637	2.1637	3.4886	3.4886		1.7590	3.7991	3.7991	2.4725	2.4725	2.4976	2.4976	4.3242	4.3242
H8	3.6377	1.0999	2.1597	2.1597	2.8002	2.8002	1.7590		2.6195	2.6195	2.4819	2.4819	3.0675	3.0675	3.8008	3.8008
H9	2.4130	2.8153	2.1729	3.4420	1.0975	2.9766	3.7991	2.6195		2.7835	2.4953	4.2702	3.0694	4.0950	3.9829	1.7693
H10	2.4130	2.8153	3.4420	2.1729	2.9766	1.0975	3.7991	2.6195	2.7835		4.2702	2.4953	4.0950	3.0694	1.7693	3.9829
H11	3.7569	2.1650	1.0985	3.5001	2.1512	4.0611	2.4725	2.4819	2.4953	4.2702		4.3141	1.7670	3.8093	5.0967	2.4983
H12	3.7569	2.1650	3.5001	1.0985	4.0611	2.1512	2.4725	2.4819	4.2702	2.4953	4.3141		3.8093	1.7670	2.4983	5.0967
H13	2.9900	2.1658	1.0970	2.8216	2.1529	3.4489	2.4976	3.0675	3.0694	4.0950	1.7670	3.8093		2.6398	4.2744	2.4889
H14	2.9900	2.1658	2.8216	1.0970	3.4489	2.1529	2.4976	3.0675	4.0950	3.0694	3.8093	1.7670	2.6398		2.4889	4.2744
H15	2.3657	3.5027	4.0578	2.1808	3.7118	1.0940	4.3242	3.8008	3.9829	1.7693	5.0967	2.4983	4.2744	2.4889		4.5744
H16	2.3657	3.5027	2.1808	4.0578	1.0940	3.7118	4.3242	3.8008	1.7693	3.9829	2.4983	5.0967	2.4889	4.2744	4.5744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.868	S1	C5	H9	108.638
S1	C5	H16	105.764	S1	C6	C4	112.868
S1	C6	H10	108.638	S1	C6	H15	105.764
C2	C3	C5	112.695	C2	C3	H11	109.534
C2	C3	H13	109.606	C2	C4	C6	112.695
C2	C4	H12	109.534	C2	C4	H14	109.606
C3	C2	C4	113.088	C3	C2	H7	109.576
C3	C2	H8	109.006	C3	C5	H9	110.449
C3	C5	H16	111.337	C4	C2	H7	109.576
C4	C2	H8	109.006	C4	C6	H10	110.449
C4	C6	H15	111.337	C5	S1	C6	97.941
C5	C3	H11	108.828	C5	C3	H13	108.931
C6	C4	H12	108.828	C6	C4	H14	108.931
H7	C2	H8	106.364	H9	C5	H16	107.535
H10	C6	H15	107.535	H11	C3	H13	107.087
H12	C4	H14	107.087

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.363
2	C	-0.186
3	C	0.055
4	C	0.055
5	C	-0.406
6	C	-0.406
7	H	0.093
8	H	0.135
9	H	0.157
10	H	0.157
11	H	0.098
12	H	0.098
13	H	0.140
14	H	0.140
15	H	0.116
16	H	0.116

	x	y	z	Total
	1.233	1.400	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	11.040	0.975	0.000
y	0.975	12.585	0.000
z	0.000	0.000	12.969

<r²>	197.682
(<r²>)^1/2	14.060

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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