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	hartrees
Energy at 0K	-587.824235
Energy at 298.15K	-587.836083
Nuclear repulsion energy	304.813085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3086	15.62
2	A	3322	3074	4.19
3	A	3313	3065	4.05
4	A	3226	2984	7.52
5	A	3221	2980	4.77
6	A	3196	2957	14.92
7	A	1632	1510	0.18
8	A	1617	1496	1.25
9	A	1610	1490	1.43
10	A	1461	1352	4.96
11	A	1427	1320	5.82
12	A	1324	1225	0.87
13	A	1308	1210	3.46
14	A	1131	1047	0.65
15	A	1062	982	0.78
16	A	1005	929	9.27
17	A	879	813	3.75
18	A	854	790	1.85
19	A	727	673	0.15
20	A	508	470	1.26
21	A	358	331	0.19
22	A	327	303	0.59
23	A	177	164	0.62
24	A	3327	3078	1.04
25	A	3312	3065	2.04
26	A	3220	2979	7.97
27	A	3197	2958	7.84
28	A	1617	1496	0.03
29	A	1609	1488	0.06
30	A	1467	1357	1.42
31	A	1445	1337	3.26
32	A	1382	1279	17.08
33	A	1350	1249	1.51
34	A	1223	1131	0.02
35	A	1168	1081	0.78
36	A	1124	1040	0.01
37	A	977	904	0.00
38	A	958	887	5.15
39	A	840	777	0.03
40	A	749	693	0.19
41	A	402	372	0.20
42	A	218	202	0.18

Atom	x (Å)	y (Å)	z (Å)
S1	-0.795	-1.337	0.000
C2	0.841	1.570	0.000
C3	0.150	1.033	1.310
C4	0.150	1.033	-1.310
C5	0.150	-0.542	1.379
C6	0.150	-0.542	-1.379
H7	0.815	2.682	0.000
H8	1.910	1.262	0.000
H9	1.205	-0.902	1.395
H10	1.205	-0.902	-1.395
H11	0.690	1.437	2.196
H12	0.690	1.437	-2.196
H13	-0.897	1.406	1.355
H14	-0.897	1.406	-1.355
H15	-0.327	-0.870	-2.328
H16	-0.327	-0.870	2.328

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.3360	2.8687	2.8687	1.8515	1.8515	4.3296	3.7517	2.4770	2.4770	3.8370	3.8370	3.0616	3.0616	2.4201	2.4201
C2	3.3360		1.5749	1.5749	2.6152	2.6152	1.1122	1.1125	2.8616	2.8616	2.2052	2.2052	2.2098	2.2098	3.5688	3.5688
C3	2.8687	1.5749		2.6191	1.5771	3.1163	2.2076	2.2058	2.2061	3.4892	1.1133	3.5696	1.1120	2.8869	4.1331	2.2108
C4	2.8687	1.5749	2.6191		3.1163	1.5771	2.2076	2.2058	3.4892	2.2061	3.5696	1.1133	2.8869	1.1120	2.2108	4.1331
C5	1.8515	2.6152	1.5771	3.1163		2.7583	3.5688	2.8730	1.1146	2.9898	2.2077	4.1217	2.2117	3.5166	3.7521	1.1117
C6	1.8515	2.6152	3.1163	1.5771	2.7583		3.5688	2.8730	2.9898	1.1146	4.1217	2.2077	3.5166	2.2117	1.1117	3.7521
H7	4.3296	1.1122	2.2076	2.2076	3.5688	3.5688		1.7930	3.8654	3.8654	2.5274	2.5274	2.5285	2.5285	4.3975	4.3975
H8	3.7517	1.1125	2.2058	2.2058	2.8730	2.8730	1.7930		2.6697	2.6697	2.5186	2.5186	3.1202	3.1202	3.8692	3.8692
H9	2.4770	2.8616	2.2061	3.4892	1.1146	2.9898	3.8654	2.6697		2.7902	2.5254	4.3165	3.1219	4.1603	4.0262	1.7942
H10	2.4770	2.8616	3.4892	2.2061	2.9898	1.1146	3.8654	2.6697	2.7902		4.3165	2.5254	4.1603	3.1219	1.7942	4.0262
H11	3.8370	2.2052	1.1133	3.5696	2.2077	4.1217	2.5274	2.5186	2.5254	4.3165		4.3919	1.7956	3.8892	5.1789	2.5243
H12	3.8370	2.2052	3.5696	1.1133	4.1217	2.2077	2.5274	2.5186	4.3165	2.5254	4.3919		3.8892	1.7956	2.5243	5.1789
H13	3.0616	2.2098	1.1120	2.8869	2.2117	3.5166	2.5285	3.1202	3.1219	4.1603	1.7956	3.8892		2.7099	4.3667	2.5399
H14	3.0616	2.2098	2.8869	1.1120	3.5166	2.2117	2.5285	3.1202	4.1603	3.1219	3.8892	1.7956	2.7099		2.5399	4.3667
H15	2.4201	3.5688	4.1331	2.2108	3.7521	1.1117	4.3975	3.8692	4.0262	1.7942	5.1789	2.5243	4.3667	2.5399		4.6560
H16	2.4201	3.5688	2.2108	4.1331	1.1117	3.7521	4.3975	3.8692	1.7942	4.0262	2.5243	5.1789	2.5399	4.3667	4.6560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	113.348	S1	C5	H9	110.788
S1	C5	H16	106.847	S1	C6	C4	113.348
S1	C6	H10	110.788	S1	C6	H15	106.847
C2	C3	C5	112.137	C2	C3	H11	109.030
C2	C3	H13	109.451	C2	C4	C6	112.137
C2	C4	H12	109.030	C2	C4	H14	109.451
C3	C2	C4	112.512	C3	C2	H7	109.275
C3	C2	H8	109.119	C3	C5	H9	108.873
C3	C5	H16	109.404	C4	C2	H7	109.275
C4	C2	H8	109.119	C4	C6	H10	108.873
C4	C6	H15	109.404	C5	S1	C6	96.296
C5	C3	H11	109.071	C5	C3	H13	109.452
C6	C4	H12	109.071	C6	C4	H14	109.452
H7	C2	H8	107.409	H9	C5	H16	107.394
H10	C6	H15	107.394	H11	C3	H13	107.592
H12	C4	H14	107.592

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

using model chemistry: BLYP/STO-3G

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	0.140
2	C	-0.130
3	C	-0.130
4	C	-0.130
5	C	-0.211
6	C	-0.211
7	H	0.067
8	H	0.064
9	H	0.065
10	H	0.065
11	H	0.067
12	H	0.067
13	H	0.067
14	H	0.067
15	H	0.072
16	H	0.072

	x	y	z	Total
	0.555	0.550	0.000	0.781
CHELPG
AIM
ESP

<r²>	202.271
(<r²>)^1/2	14.222

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

using model chemistry: BLYP/STO-3G

States and conformations

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