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	hartrees
Energy at 0K	-594.302813
Energy at 298.15K	-594.314910
Nuclear repulsion energy	309.532476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3008	17.88
2	A	3016	2982	58.13
3	A	3005	2971	42.21
4	A	2966	2932	25.30
5	A	2959	2925	30.34
6	A	2949	2915	23.04
7	A	1445	1428	3.89
8	A	1431	1415	14.35
9	A	1418	1402	9.16
10	A	1332	1317	0.83
11	A	1293	1278	5.85
12	A	1226	1212	1.49
13	A	1201	1187	6.32
14	A	1048	1036	2.45
15	A	1005	994	0.72
16	A	951	940	8.57
17	A	812	803	5.52
18	A	804	794	0.64
19	A	640	633	4.25
20	A	483	478	0.69
21	A	347	344	0.55
22	A	334	330	0.08
23	A	173	171	1.86
24	A	3044	3009	10.99
25	A	3009	2975	17.37
26	A	2968	2934	22.46
27	A	2959	2926	53.52
28	A	1423	1407	6.11
29	A	1413	1397	1.70
30	A	1337	1322	0.10
31	A	1320	1305	0.00
32	A	1253	1239	16.22
33	A	1247	1233	3.67
34	A	1128	1115	0.06
35	A	1075	1063	0.36
36	A	1059	1047	0.66
37	A	919	909	0.81
38	A	884	874	4.20
39	A	774	765	0.09
40	A	669	661	0.31
41	A	388	384	0.23
42	A	228	225	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.763	-1.318	0.000
C2	0.815	1.531	0.000
C3	0.144	1.014	1.285
C4	0.144	1.014	-1.285
C5	0.144	-0.516	1.382
C6	0.144	-0.516	-1.382
H7	0.810	2.635	0.000
H8	1.880	1.225	0.000
H9	1.179	-0.906	1.406
H10	1.179	-0.906	-1.406
H11	0.670	1.425	2.168
H12	0.670	1.425	-2.168
H13	-0.900	1.377	1.332
H14	-0.900	1.377	-1.332
H15	-0.359	-0.859	-2.302
H16	-0.359	-0.859	2.302

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2569	2.8131	2.8131	1.8374	1.8374	4.2552	3.6680	2.4325	2.4325	3.7787	3.7787	3.0096	3.0096	2.3817	2.3817
C2	3.2569		1.5390	1.5390	2.5596	2.5596	1.1047	1.1086	2.8362	2.8362	2.1752	2.1752	2.1764	2.1764	3.5195	3.5195
C3	2.8131	1.5390		2.5699	1.5334	3.0750	2.1735	2.1705	2.1844	3.4635	1.1068	3.5167	1.1058	2.8404	4.0775	2.1898
C4	2.8131	1.5390	2.5699		3.0750	1.5334	2.1735	2.1705	3.4635	2.1844	3.5167	1.1068	2.8404	1.1058	2.1898	4.0775
C5	1.8374	2.5596	1.5334	3.0750		2.7645	3.5054	2.8209	1.1064	2.9992	2.1593	4.0802	2.1624	3.4698	3.7339	1.1026
C6	1.8374	2.5596	3.0750	1.5334	2.7645		3.5054	2.8209	2.9992	1.1064	4.0802	2.1593	3.4698	2.1624	1.1026	3.7339
H7	4.2552	1.1047	2.1735	2.1735	3.5054	3.5054		1.7708	3.8276	3.8276	2.4868	2.4868	2.5060	2.5060	4.3446	4.3446
H8	3.6680	1.1086	2.1705	2.1705	2.8209	2.8209	1.7708		2.6468	2.6468	2.4909	2.4909	3.0863	3.0863	3.8281	3.8281
H9	2.4325	2.8362	2.1844	3.4635	1.1064	2.9992	3.8276	2.6468		2.8111	2.5044	4.2965	3.0882	4.1261	4.0140	1.7807
H10	2.4325	2.8362	3.4635	2.1844	2.9992	1.1064	3.8276	2.6468	2.8111		4.2965	2.5044	4.1261	3.0882	1.7807	4.0140
H11	3.7787	2.1752	1.1068	3.5167	2.1593	4.0802	2.4868	2.4909	2.5044	4.2965		4.3356	1.7790	3.8357	5.1237	2.5086
H12	3.7787	2.1752	3.5167	1.1068	4.0802	2.1593	2.4868	2.4909	4.2965	2.5044	4.3356		3.8357	1.7790	2.5086	5.1237
H13	3.0096	2.1764	1.1058	2.8404	2.1624	3.4698	2.5060	3.0863	3.0882	4.1261	1.7790	3.8357		2.6635	4.3006	2.4967
H14	3.0096	2.1764	2.8404	1.1058	3.4698	2.1624	2.5060	3.0863	4.1261	3.0882	3.8357	1.7790	2.6635		2.4967	4.3006
H15	2.3817	3.5195	4.0775	2.1898	3.7339	1.1026	4.3446	3.8281	4.0140	1.7807	5.1237	2.5086	4.3006	2.4967		4.6035
H16	2.3817	3.5195	2.1898	4.0775	1.1026	3.7339	4.3446	3.8281	1.7807	4.0140	2.5086	5.1237	2.4967	4.3006	4.6035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.828	S1	C5	H9	108.903
S1	C5	H16	105.468	S1	C6	C4	112.828
S1	C6	H10	108.903	S1	C6	H15	105.468
C2	C3	C5	112.835	C2	C3	H11	109.514
C2	C3	H13	109.668	C2	C4	C6	112.835
C2	C4	H12	109.514	C2	C4	H14	109.668
C3	C2	C4	113.219	C3	C2	H7	109.503
C3	C2	H8	109.050	C3	C5	H9	110.641
C3	C5	H16	111.295	C4	C2	H7	109.503
C4	C2	H8	109.050	C4	C6	H10	110.641
C4	C6	H15	111.295	C5	S1	C6	97.578
C5	C3	H11	108.659	C5	C3	H13	108.962
C6	C4	H12	108.659	C6	C4	H14	108.962
H7	C2	H8	106.278	H9	C5	H16	107.439
H10	C6	H15	107.439	H11	C3	H13	107.030
H12	C4	H14	107.030

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

using model chemistry: PBEPBE/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	0.089
2	C	-0.271
3	C	-0.264
4	C	-0.264
5	C	-0.553
6	C	-0.553
7	H	0.165
8	H	0.165
9	H	0.199
10	H	0.199
11	H	0.166
12	H	0.166
13	H	0.179
14	H	0.179
15	H	0.197
16	H	0.197

	x	y	z	Total
	1.298	1.448	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	10.633	0.911	0.000
y	0.911	12.112	0.000
z	0.000	0.000	12.478

<r²>	199.733
(<r²>)^1/2	14.133

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

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

States and conformations

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