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	hartrees
Energy at 0K	-594.653744
Energy at 298.15K	-594.666025
Nuclear repulsion energy	311.349457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	2996	18.84
2	A	3093	2970	59.76
3	A	3082	2959	42.19
4	A	3047	2925	23.02
5	A	3037	2915	27.12
6	A	3025	2905	24.43
7	A	1493	1433	3.08
8	A	1480	1421	14.34
9	A	1467	1408	9.50
10	A	1382	1326	0.58
11	A	1339	1285	5.45
12	A	1270	1219	1.06
13	A	1242	1192	6.33
14	A	1084	1041	2.35
15	A	1035	994	0.56
16	A	981	942	9.42
17	A	837	804	5.15
18	A	827	794	0.92
19	A	666	639	3.91
20	A	498	478	0.66
21	A	356	342	0.57
22	A	344	330	0.03
23	A	177	170	2.03
24	A	3122	2997	10.70
25	A	3086	2963	19.60
26	A	3048	2927	23.79
27	A	3037	2915	50.99
28	A	1473	1414	5.70
29	A	1462	1403	1.35
30	A	1387	1331	0.08
31	A	1366	1312	0.01
32	A	1301	1249	16.29
33	A	1288	1236	3.24
34	A	1169	1123	0.01
35	A	1107	1063	0.45
36	A	1094	1050	0.45
37	A	948	910	0.60
38	A	914	877	4.42
39	A	799	767	0.14
40	A	696	669	0.30
41	A	399	383	0.24
42	A	233	224	0.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.512	0.000
C2	0.058	-1.723	0.000
C3	0.381	-0.945	1.279
C4	0.381	-0.945	-1.279
C5	-0.379	0.376	1.376
C6	-0.379	0.376	-1.376
H7	0.611	-2.670	0.000
H8	-1.010	-1.988	0.000
H9	-1.462	0.198	1.405
H10	-1.462	0.198	-1.405
H11	0.131	-1.560	2.155
H12	0.131	-1.560	-2.155
H13	1.459	-0.742	1.327
H14	1.459	-0.742	-1.327
H15	-0.112	0.919	-2.288
H16	-0.112	0.919	2.288

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2353	2.7962	2.7962	1.8241	1.8241	4.2263	3.6428	2.4164	2.4164	3.7546	3.7546	2.9949	2.9949	2.3664	2.3664
C2	3.2353		1.5317	1.5317	2.5474	2.5474	1.0967	1.1001	2.8240	2.8240	2.1619	2.1619	2.1647	2.1647	3.4990	3.4990
C3	2.7962	1.5317		2.5588	1.5271	3.0617	2.1599	2.1584	2.1723	3.4513	1.0985	3.4976	1.0976	2.8281	4.0552	2.1760
C4	2.7962	1.5317	2.5588		3.0617	1.5271	2.1599	2.1584	3.4513	2.1723	3.4976	1.0985	2.8281	1.0976	2.1760	4.0552
C5	1.8241	2.5474	1.5271	3.0617		2.7520	3.4858	2.8072	1.0978	2.9901	2.1482	4.0587	2.1515	3.4547	3.7137	1.0944
C6	1.8241	2.5474	3.0617	1.5271	2.7520		3.4858	2.8072	2.9901	1.0978	4.0587	2.1482	3.4547	2.1515	1.0944	3.7137
H7	4.2263	1.0967	2.1599	2.1599	3.4858	3.4858		1.7581	3.8075	3.8075	2.4707	2.4707	2.4896	2.4896	4.3172	4.3172
H8	3.6428	1.1001	2.1584	2.1584	2.8072	2.8072	1.7581		2.6380	2.6380	2.4750	2.4750	3.0671	3.0671	3.8067	3.8067
H9	2.4164	2.8240	2.1723	3.4513	1.0978	2.9901	3.8075	2.6380		2.8109	2.4877	4.2780	3.0690	4.1087	3.9979	1.7664
H10	2.4164	2.8240	3.4513	2.1723	2.9901	1.0978	3.8075	2.6380	2.8109		4.2780	2.4877	4.1087	3.0690	1.7664	3.9979
H11	3.7546	2.1619	1.0985	3.4976	2.1482	4.0587	2.4707	2.4750	2.4877	4.2780		4.3091	1.7654	3.8153	5.0933	2.4944
H12	3.7546	2.1619	3.4976	1.0985	4.0587	2.1482	2.4707	2.4750	4.2780	2.4877	4.3091		3.8153	1.7654	2.4944	5.0933
H13	2.9949	2.1647	1.0976	2.8281	2.1515	3.4547	2.4896	3.0671	3.0690	4.1087	1.7654	3.8153		2.6550	4.2777	2.4797
H14	2.9949	2.1647	2.8281	1.0976	3.4547	2.1515	2.4896	3.0671	4.1087	3.0690	3.8153	1.7654	2.6550		2.4797	4.2777
H15	2.3664	3.4990	4.0552	2.1760	3.7137	1.0944	4.3172	3.8067	3.9979	1.7664	5.0933	2.4944	4.2777	2.4797		4.5762
H16	2.3664	3.4990	2.1760	4.0552	1.0944	3.7137	4.3172	3.8067	1.7664	3.9979	2.4944	5.0933	2.4797	4.2777	4.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.804	S1	C5	H9	109.037
S1	C5	H16	105.614	S1	C6	C4	112.804
S1	C6	H10	109.037	S1	C6	H15	105.614
C2	C3	C5	112.777	C2	C3	H11	109.456
C2	C3	H13	109.726	C2	C4	C6	112.777
C2	C4	H12	109.456	C2	C4	H14	109.726
C3	C2	C4	113.291	C3	C2	H7	109.405
C3	C2	H8	109.092	C3	C5	H9	110.632
C3	C5	H16	111.130	C4	C2	H7	109.405
C4	C2	H8	109.092	C4	C6	H10	110.632
C4	C6	H15	111.130	C5	S1	C6	97.934
C5	C3	H11	108.701	C5	C3	H13	109.012
C6	C4	H12	108.701	C6	C4	H14	109.012
H7	C2	H8	106.317	H9	C5	H16	107.364
H10	C6	H15	107.364	H11	C3	H13	106.997
H12	C4	H14	106.997

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

using model chemistry: B3PW91/6-31+G**

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	0.031
2	C	-0.267
3	C	-0.235
4	C	-0.235
5	C	-0.510
6	C	-0.510
7	H	0.157
8	H	0.156
9	H	0.190
10	H	0.190
11	H	0.157
12	H	0.157
13	H	0.170
14	H	0.170
15	H	0.190
16	H	0.190

	x	y	z	Total
	-0.413	-1.941	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	10.083	0.835	0.000
y	0.835	11.403	0.000
z	0.000	0.000	11.841

<r²>	197.457
(<r²>)^1/2	14.052

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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