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	hartrees
Energy at 0K	-594.677939
Energy at 298.15K	-594.690188
Nuclear repulsion energy	306.142119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3024	21.57
2	A	3089	2971	90.50
3	A	3075	2958	23.18
4	A	3066	2950	23.94
5	A	3028	2913	23.43
6	A	3017	2902	18.75
7	A	1541	1483	5.29
8	A	1532	1473	9.17
9	A	1517	1459	10.01
10	A	1414	1360	1.66
11	A	1362	1310	6.40
12	A	1285	1236	4.25
13	A	1260	1212	3.32
14	A	1099	1058	2.18
15	A	1051	1011	0.87
16	A	998	960	10.42
17	A	862	830	5.23
18	A	817	786	2.07
19	A	604	581	5.62
20	A	509	490	1.19
21	A	355	342	0.57
22	A	337	325	0.31
23	A	167	161	2.44
24	A	3144	3025	11.32
25	A	3082	2965	33.66
26	A	3067	2951	3.66
27	A	3026	2911	54.07
28	A	1523	1465	3.26
29	A	1514	1456	1.87
30	A	1417	1363	0.01
31	A	1405	1351	0.34
32	A	1325	1275	24.96
33	A	1314	1264	0.83
34	A	1191	1146	0.00
35	A	1135	1092	1.15
36	A	1104	1062	0.16
37	A	955	918	0.01
38	A	932	896	7.56
39	A	820	789	0.33
40	A	638	613	2.89
41	A	401	386	0.14
42	A	233	224	0.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.559	0.000
C2	0.045	-1.738	0.000
C3	0.386	-0.964	1.290
C4	0.386	-0.964	-1.290
C5	-0.381	0.355	1.425
C6	-0.381	0.355	-1.425
H7	0.586	-2.693	0.000
H8	-1.028	-1.986	0.000
H9	-1.463	0.187	1.442
H10	-1.463	0.187	-1.442
H11	0.152	-1.592	2.162
H12	0.152	-1.592	-2.162
H13	1.464	-0.760	1.323
H14	1.464	-0.760	-1.323
H15	-0.100	0.898	-2.331
H16	-0.100	0.898	2.331

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2968	2.8593	2.8593	1.9035	1.9035	4.2919	3.6906	2.4700	2.4700	3.8244	3.8244	3.0446	3.0446	2.4248	2.4248
C2	3.2968		1.5427	1.5427	2.5677	2.5677	1.0977	1.1011	2.8390	2.8390	2.1697	2.1697	2.1726	2.1726	3.5216	3.5216
C3	2.8593	1.5427		2.5802	1.5315	3.1142	2.1669	2.1697	2.1832	3.4939	1.1001	3.5168	1.0981	2.8340	4.1004	2.1875
C4	2.8593	1.5427	2.5802		3.1142	1.5315	2.1669	2.1697	3.4939	2.1832	3.5168	1.1001	2.8340	1.0981	2.1875	4.1004
C5	1.9035	2.5677	1.5315	3.1142		2.8497	3.5011	2.8160	1.0955	3.0690	2.1495	4.1162	2.1584	3.4925	3.8052	1.0929
C6	1.9035	2.5677	3.1142	1.5315	2.8497		3.5011	2.8160	3.0690	1.0955	4.1162	2.1495	3.4925	2.1584	1.0929	3.8052
H7	4.2919	1.0977	2.1669	2.1669	3.5011	3.5011		1.7617	3.8175	3.8175	2.4647	2.4647	2.5018	2.5018	4.3358	4.3358
H8	3.6906	1.1011	2.1697	2.1697	2.8160	2.8160	1.7617		2.6441	2.6441	2.4943	2.4943	3.0762	3.0762	3.8225	3.8225
H9	2.4700	2.8390	2.1832	3.4939	1.0955	3.0690	3.8175	2.6441		2.8840	2.5087	4.3318	3.0792	4.1365	4.0742	1.7759
H10	2.4700	2.8390	3.4939	2.1832	3.0690	1.0955	3.8175	2.6441	2.8840		4.3318	2.5087	4.1365	3.0792	1.7759	4.0742
H11	3.8244	2.1697	1.1001	3.5168	2.1495	4.1162	2.4647	2.4943	2.5087	4.3318		4.3243	1.7663	3.8157	5.1432	2.5086
H12	3.8244	2.1697	3.5168	1.1001	4.1162	2.1495	2.4647	2.4943	4.3318	2.5087	4.3243		3.8157	1.7663	2.5086	5.1432
H13	3.0446	2.1726	1.0981	2.8340	2.1584	3.4925	2.5018	3.0762	3.0792	4.1365	1.7663	3.8157		2.6454	4.3063	2.4923
H14	3.0446	2.1726	2.8340	1.0981	3.4925	2.1584	2.5018	3.0762	4.1365	3.0792	3.8157	1.7663	2.6454		2.4923	4.3063
H15	2.4248	3.5216	4.1004	2.1875	3.8052	1.0929	4.3358	3.8225	4.0742	1.7759	5.1432	2.5086	4.3063	2.4923		4.6619
H16	2.4248	3.5216	2.1875	4.1004	1.0929	3.8052	4.3358	3.8225	1.7759	4.0742	2.5086	5.1432	2.4923	4.3063	4.6619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.237	S1	C5	H9	107.840
S1	C5	H16	104.790	S1	C6	C4	112.237
S1	C6	H10	107.840	S1	C6	H15	104.790
C2	C3	C5	113.281	C2	C3	H11	109.222
C2	C3	H13	109.568	C2	C4	C6	113.281
C2	C4	H12	109.222	C2	C4	H14	109.568
C3	C2	C4	113.498	C3	C2	H7	109.144
C3	C2	H8	109.163	C3	C5	H9	111.333
C3	C5	H16	111.835	C4	C2	H7	109.144
C4	C2	H8	109.163	C4	C6	H10	111.333
C4	C6	H15	111.835	C5	S1	C6	96.931
C5	C3	H11	108.416	C5	C3	H13	109.219
C6	C4	H12	108.416	C6	C4	H14	109.219
H7	C2	H8	106.491	H9	C5	H16	108.493
H10	C6	H15	108.493	H11	C3	H13	106.933
H12	C4	H14	106.933

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

using model chemistry: B3LYP/6-31G

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	0.164
2	C	-0.235
3	C	-0.233
4	C	-0.233
5	C	-0.467
6	C	-0.467
7	H	0.130
8	H	0.122
9	H	0.162
10	H	0.162
11	H	0.133
12	H	0.133
13	H	0.145
14	H	0.145
15	H	0.170
16	H	0.170

	x	y	z	Total
	-0.456	-2.219	0.000	2.266
CHELPG
AIM
ESP

	x	y	z
x	10.323	0.038	-0.470
y	0.038	10.844	-0.130
z	-0.470	-0.130	8.153

<r²>	203.326
(<r²>)^1/2	14.259

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

using model chemistry: B3LYP/6-31G

States and conformations

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