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	hartrees
Energy at 0K	-594.694344
Energy at 298.15K	-594.706520
Nuclear repulsion energy	306.095990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3027	40.20
2	A	3102	2982	104.21
3	A	3085	2965	44.25
4	A	3070	2952	23.19
5	A	3035	2918	36.49
6	A	3023	2906	23.19
7	A	1519	1460	9.42
8	A	1508	1449	13.80
9	A	1492	1435	12.25
10	A	1394	1340	0.04
11	A	1346	1294	2.62
12	A	1273	1224	1.14
13	A	1249	1201	3.99
14	A	1095	1052	1.07
15	A	1053	1012	0.82
16	A	986	948	14.70
17	A	849	817	5.04
18	A	815	783	3.95
19	A	607	583	4.39
20	A	499	480	1.50
21	A	350	337	0.67
22	A	335	322	0.23
23	A	164	157	2.17
24	A	3149	3027	12.96
25	A	3091	2972	36.18
26	A	3071	2953	26.95
27	A	3031	2914	65.08
28	A	1500	1442	6.38
29	A	1489	1432	2.48
30	A	1394	1340	0.88
31	A	1387	1334	1.09
32	A	1314	1263	18.06
33	A	1296	1246	2.90
34	A	1178	1132	0.23
35	A	1133	1089	0.55
36	A	1105	1062	0.39
37	A	951	914	1.19
38	A	923	887	12.42
39	A	813	781	0.21
40	A	638	613	1.75
41	A	394	379	0.13
42	A	228	220	0.78

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.554	0.000
C2	0.048	-1.742	0.000
C3	0.388	-0.964	1.294
C4	0.388	-0.964	-1.294
C5	-0.384	0.362	1.420
C6	-0.384	0.362	-1.420
H7	0.594	-2.696	0.000
H8	-1.025	-1.991	0.000
H9	-1.467	0.188	1.433
H10	-1.467	0.188	-1.433
H11	0.153	-1.592	2.167
H12	0.153	-1.592	-2.167
H13	1.467	-0.756	1.326
H14	1.467	-0.756	-1.326
H15	-0.107	0.906	-2.329
H16	-0.107	0.906	2.329

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2965	2.8574	2.8574	1.8940	1.8940	4.2915	3.6906	2.4639	2.4639	3.8232	3.8232	3.0408	3.0408	2.4195	2.4195
C2	3.2965		1.5476	1.5476	2.5744	2.5744	1.0991	1.1021	2.8412	2.8412	2.1750	2.1750	2.1780	2.1780	3.5294	3.5294
C3	2.8574	1.5476		2.5875	1.5391	3.1174	2.1718	2.1744	2.1882	3.4931	1.1013	3.5255	1.0993	2.8405	4.1063	2.1935
C4	2.8574	1.5476	2.5875		3.1174	1.5391	2.1718	2.1744	3.4931	2.1882	3.5255	1.1013	2.8405	1.0993	2.1935	4.1063
C5	1.8940	2.5744	1.5391	3.1174		2.8403	3.5101	2.8218	1.0967	3.0562	2.1590	4.1198	2.1645	3.4950	3.7981	1.0947
C6	1.8940	2.5744	3.1174	1.5391	2.8403		3.5101	2.8218	3.0562	1.0967	4.1198	2.1590	3.4950	2.1645	1.0947	3.7981
H7	4.2915	1.0991	2.1718	2.1718	3.5101	3.5101		1.7659	3.8231	3.8231	2.4721	2.4721	2.5069	2.5069	4.3459	4.3459
H8	3.6906	1.1021	2.1744	2.1744	2.8218	2.8218	1.7659		2.6450	2.6450	2.4990	2.4990	3.0816	3.0816	3.8286	3.8286
H9	2.4639	2.8412	2.1882	3.4931	1.0967	3.0562	3.8231	2.6450		2.8650	2.5162	4.3301	3.0843	4.1362	4.0633	1.7798
H10	2.4639	2.8412	3.4931	2.1882	3.0562	1.0967	3.8231	2.6450	2.8650		4.3301	2.5162	4.1362	3.0843	1.7798	4.0633
H11	3.8232	2.1750	1.1013	3.5255	2.1590	4.1198	2.4721	2.4990	2.5162	4.3301		4.3346	1.7705	3.8245	5.1496	2.5162
H12	3.8232	2.1750	3.5255	1.1013	4.1198	2.1590	2.4721	2.4990	4.3301	2.5162	4.3346		3.8245	1.7705	2.5162	5.1496
H13	3.0408	2.1780	1.0993	2.8405	2.1645	3.4950	2.5069	3.0816	3.0843	4.1362	1.7705	3.8245		2.6511	4.3119	2.4992
H14	3.0408	2.1780	2.8405	1.0993	3.4950	2.1645	2.5069	3.0816	4.1362	3.0843	3.8245	1.7705	2.6511		2.4992	4.3119
H15	2.4195	3.5294	4.1063	2.1935	3.7981	1.0947	4.3459	3.8286	4.0633	1.7798	5.1496	2.5162	4.3119	2.4992		4.6570
H16	2.4195	3.5294	2.1935	4.1063	1.0947	3.7981	4.3459	3.8286	1.7798	4.0633	2.5162	5.1496	2.4992	4.3119	4.6570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.263	S1	C5	H9	107.955
S1	C5	H16	104.927	S1	C6	C4	112.263
S1	C6	H10	107.955	S1	C6	H15	104.927
C2	C3	C5	113.031	C2	C3	H11	109.232
C2	C3	H13	109.575	C2	C4	C6	113.031
C2	C4	H12	109.232	C2	C4	H14	109.575
C3	C2	C4	113.434	C3	C2	H7	109.110
C3	C2	H8	109.139	C3	C5	H9	111.125
C3	C5	H16	111.673	C4	C2	H7	109.110
C4	C2	H8	109.139	C4	C6	H10	111.125
C4	C6	H15	111.673	C5	S1	C6	97.150
C5	C3	H11	108.571	C5	C3	H13	109.117
C6	C4	H12	108.571	C6	C4	H14	109.117
H7	C2	H8	106.690	H9	C5	H16	108.617
H10	C6	H15	108.617	H11	C3	H13	107.140
H12	C4	H14	107.140

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

using model chemistry: B3LYP/SDD

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	0.157
2	C	-0.318
3	C	-0.294
4	C	-0.294
5	C	-0.635
6	C	-0.635
7	H	0.191
8	H	0.167
9	H	0.225
10	H	0.225
11	H	0.181
12	H	0.181
13	H	0.193
14	H	0.193
15	H	0.232
16	H	0.232

	x	y	z	Total
	-0.360	-2.169	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	9.932	0.115	-0.490
y	0.115	10.977	-0.195
z	-0.490	-0.195	7.820

<r²>	203.060
(<r²>)^1/2	14.250

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

using model chemistry: B3LYP/SDD

States and conformations

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