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	hartrees
Energy at 0K	-593.643984
Energy at 298.15K	-593.656458
HF Energy	-592.698462
Nuclear repulsion energy	312.280386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	2986	19.16
2	A'	3177	2959	57.28
3	A'	3166	2949	43.24
4	A'	3131	2917	21.13
5	A'	3120	2906	23.51
6	A'	3107	2894	24.36
7	A'	1549	1443	1.69
8	A'	1538	1432	10.56
9	A'	1518	1414	7.24
10	A'	1436	1338	0.95
11	A'	1395	1299	6.68
12	A'	1311	1222	0.58
13	A'	1281	1194	6.24
14	A'	1124	1047	2.87
15	A'	1065	992	0.50
16	A'	1013	944	8.56
17	A'	862	803	3.40
18	A'	850	792	0.70
19	A'	692	644	2.58
20	A'	515	480	0.23
21	A'	370	344	0.22
22	A'	354	330	0.07
23	A'	186	174	1.87
24	A"	3206	2987	12.34
25	A"	3170	2954	24.06
26	A"	3134	2919	20.46
27	A"	3120	2906	43.60
28	A"	1532	1427	2.74
29	A"	1513	1410	0.94
30	A"	1439	1341	0.26
31	A"	1418	1321	0.09
32	A"	1360	1267	17.15
33	A"	1325	1234	2.41
34	A"	1208	1125	0.00
35	A"	1140	1062	0.28
36	A"	1128	1051	0.29
37	A"	977	911	0.24
38	A"	944	879	2.48
39	A"	828	771	0.16
40	A"	723	674	0.18
41	A"	404	376	0.26
42	A"	244	228	0.29

Atom	x (Å)	y (Å)	z (Å)
S1	-0.766	-1.302	0.000
C2	0.814	1.519	0.000
C3	0.145	1.005	1.277
C4	0.145	1.005	-1.277
C5	0.145	-0.519	1.364
C6	0.145	-0.519	-1.364
H7	0.804	2.610	0.000
H8	1.865	1.215	0.000
H9	1.169	-0.896	1.383
H10	1.169	-0.896	-1.383
H11	0.668	1.406	2.147
H12	0.668	1.406	-2.147
H13	-0.884	1.365	1.321
H14	-0.884	1.365	-1.321
H15	-0.346	-0.850	-2.276
H16	-0.346	-0.850	2.276

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2331	2.7891	2.7891	1.8176	1.8176	4.2142	3.6400	2.4121	2.4121	3.7413	3.7413	2.9782	2.9782	2.3582	2.3582
C2	3.2331		1.5304	1.5304	2.5423	2.5423	1.0903	1.0937	2.8055	2.8055	2.1544	2.1544	2.1571	2.1571	3.4849	3.4849
C3	2.7891	1.5304		2.5532	1.5263	3.0490	2.1536	2.1520	2.1615	3.4255	1.0917	3.4861	1.0912	2.8171	4.0382	2.1641
C4	2.7891	1.5304	2.5532		3.0490	1.5263	2.1536	2.1520	3.4255	2.1615	3.4861	1.0917	2.8171	1.0912	2.1641	4.0382
C5	1.8176	2.5423	1.5263	3.0490		2.7288	3.4758	2.7970	1.0910	2.9560	2.1429	4.0382	2.1470	3.4379	3.6887	1.0877
C6	1.8176	2.5423	3.0490	1.5263	2.7288		3.4758	2.7970	2.9560	1.0910	4.0382	2.1429	3.4379	2.1470	1.0877	3.6887
H7	4.2142	1.0903	2.1536	2.1536	3.4758	3.4758		1.7526	3.7860	3.7860	2.4644	2.4644	2.4783	2.4783	4.2983	4.2983
H8	3.6400	1.0937	2.1520	2.1520	2.7970	2.7970	1.7526		2.6175	2.6175	2.4648	2.4648	3.0535	3.0535	3.7862	3.7862
H9	2.4121	2.8055	2.1615	3.4255	1.0910	2.9560	3.7860	2.6175		2.7660	2.4766	4.2436	3.0544	4.0788	3.9608	1.7594
H10	2.4121	2.8055	3.4255	2.1615	2.9560	1.0910	3.7860	2.6175	2.7660		4.2436	2.4766	4.0788	3.0544	1.7594	3.9608
H11	3.7413	2.1544	1.0917	3.4861	2.1429	4.0382	2.4644	2.4648	2.4766	4.2436		4.2930	1.7589	3.7994	5.0680	2.4779
H12	3.7413	2.1544	3.4861	1.0917	4.0382	2.1429	2.4644	2.4648	4.2436	2.4766	4.2930		3.7994	1.7589	2.4779	5.0680
H13	2.9782	2.1571	1.0912	2.8171	2.1470	3.4379	2.4783	3.0535	3.0544	4.0788	1.7589	3.7994		2.6419	4.2588	2.4718
H14	2.9782	2.1571	2.8171	1.0912	3.4379	2.1470	2.4783	3.0535	4.0788	3.0544	3.7994	1.7589	2.6419		2.4718	4.2588
H15	2.3582	3.4849	4.0382	2.1641	3.6887	1.0877	4.2983	3.7862	3.9608	1.7594	5.0680	2.4779	4.2588	2.4718		4.5527
H16	2.3582	3.4849	2.1641	4.0382	1.0877	3.6887	4.2983	3.7862	1.7594	3.9608	2.4779	5.0680	2.4718	4.2588	4.5527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.753	S1	C5	H9	109.509
S1	C5	H16	105.763	S1	C6	C4	112.753
S1	C6	H10	109.509	S1	C6	H15	105.763
C2	C3	C5	112.551	C2	C3	H11	109.356
C2	C3	H13	109.600	C2	C4	C6	112.551
C2	C4	H12	109.356	C2	C4	H14	109.600
C3	C2	C4	113.056	C3	C2	H7	109.377
C3	C2	H8	109.049	C3	C5	H9	110.248
C3	C5	H16	110.647	C4	C2	H7	109.377
C4	C2	H8	109.049	C4	C6	H10	110.248
C4	C6	H15	110.647	C5	S1	C6	97.297
C5	C3	H11	108.738	C5	C3	H13	109.093
C6	C4	H12	108.738	C6	C4	H14	109.093
H7	C2	H8	106.734	H9	C5	H16	107.715
H10	C6	H15	107.715	H11	C3	H13	107.364
H12	C4	H14	107.364

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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