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	hartrees
Energy at 0K	-594.859224
Energy at 298.15K	-594.871549
Nuclear repulsion energy	311.159591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	2983	20.16
2	A	3058	2956	69.61
3	A	3047	2946	52.42
4	A	3020	2920	18.61
5	A	3011	2910	21.71
6	A	3000	2900	17.74
7	A	1500	1450	2.67
8	A	1488	1439	10.08
9	A	1474	1425	6.52
10	A	1386	1339	1.11
11	A	1340	1296	3.67
12	A	1266	1224	1.61
13	A	1244	1203	4.13
14	A	1082	1046	1.72
15	A	1020	986	0.66
16	A	982	949	7.08
17	A	842	814	2.54
18	A	813	785	2.15
19	A	646	625	3.60
20	A	506	489	0.66
21	A	358	346	0.54
22	A	346	334	0.09
23	A	183	177	1.89
24	A	3087	2984	13.91
25	A	3050	2948	21.97
26	A	3022	2921	16.24
27	A	3011	2911	51.27
28	A	1480	1431	3.54
29	A	1472	1422	1.22
30	A	1388	1341	0.02
31	A	1378	1332	0.04
32	A	1303	1259	18.18
33	A	1292	1249	1.71
34	A	1164	1125	0.12
35	A	1107	1070	0.59
36	A	1083	1046	0.03
37	A	935	904	0.05
38	A	914	883	4.23
39	A	801	775	0.02
40	A	680	657	0.46
41	A	404	390	0.15
42	A	238	230	0.39

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.514	0.000
C2	0.057	-1.723	0.000
C3	0.379	-0.947	1.282
C4	0.379	-0.947	-1.282
C5	-0.377	0.376	1.381
C6	-0.377	0.376	-1.381
H7	0.608	-2.666	0.000
H8	-1.006	-1.988	0.000
H9	-1.455	0.202	1.412
H10	-1.455	0.202	-1.412
H11	0.126	-1.562	2.151
H12	0.126	-1.562	-2.151
H13	1.453	-0.750	1.333
H14	1.453	-0.750	-1.333
H15	-0.106	0.918	-2.287
H16	-0.106	0.918	2.287

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2379	2.8012	2.8012	1.8289	1.8289	4.2242	3.6444	2.4149	2.4149	3.7560	3.7560	3.0019	3.0019	2.3658	2.3658
C2	3.2379		1.5326	1.5326	2.5502	2.5502	1.0922	1.0956	2.8260	2.8260	2.1579	2.1579	2.1617	2.1617	3.4976	3.4976
C3	2.8012	1.5326		2.5638	1.5275	3.0685	2.1562	2.1554	2.1687	3.4557	1.0942	3.4965	1.0930	2.8335	4.0562	2.1740
C4	2.8012	1.5326	2.5638		3.0685	1.5275	2.1562	2.1554	3.4557	2.1687	3.4965	1.0942	2.8335	1.0930	2.1740	4.0562
C5	1.8289	2.5502	1.5275	3.0685		2.7625	3.4832	2.8100	1.0929	2.9989	2.1455	4.0604	2.1487	3.4613	3.7179	1.0897
C6	1.8289	2.5502	3.0685	1.5275	2.7625		3.4832	2.8100	2.9989	1.0929	4.0604	2.1455	3.4613	2.1487	1.0897	3.7179
H7	4.2242	1.0922	2.1562	2.1562	3.4832	3.4832		1.7507	3.8049	3.8049	2.4650	2.4650	2.4824	2.4824	4.3112	4.3112
H8	3.6444	1.0956	2.1554	2.1554	2.8100	2.8100	1.7507		2.6446	2.6446	2.4676	2.4676	3.0591	3.0591	3.8066	3.8066
H9	2.4149	2.8260	2.1687	3.4557	1.0929	2.9989	3.8049	2.6446		2.8233	2.4821	4.2785	3.0609	4.1103	4.0016	1.7605
H10	2.4149	2.8260	3.4557	2.1687	2.9989	1.0929	3.8049	2.6446	2.8233		4.2785	2.4821	4.1103	3.0609	1.7605	4.0016
H11	3.7560	2.1579	1.0942	3.4965	2.1455	4.0604	2.4650	2.4676	2.4821	4.2785		4.3016	1.7580	3.8153	5.0893	2.4951
H12	3.7560	2.1579	3.4965	1.0942	4.0604	2.1455	2.4650	2.4676	4.2785	2.4821	4.3016		3.8153	1.7580	2.4951	5.0893
H13	3.0019	2.1617	1.0930	2.8335	2.1487	3.4613	2.4824	3.0591	3.0609	4.1103	1.7580	3.8153		2.6655	4.2794	2.4742
H14	3.0019	2.1617	2.8335	1.0930	3.4613	2.1487	2.4824	3.0591	4.1103	3.0609	3.8153	1.7580	2.6655		2.4742	4.2794
H15	2.3658	3.4976	4.0562	2.1740	3.7179	1.0897	4.3112	3.8066	4.0016	1.7605	5.0893	2.4951	4.2794	2.4742		4.5740
H16	2.3658	3.4976	2.1740	4.0562	1.0897	3.7179	4.3112	3.8066	1.7605	4.0016	2.4951	5.0893	2.4742	4.2794	4.5740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.840	S1	C5	H9	108.866
S1	C5	H16	105.494	S1	C6	C4	112.840
S1	C6	H10	108.866	S1	C6	H15	105.494
C2	C3	C5	112.891	C2	C3	H11	109.337
C2	C3	H13	109.700	C2	C4	C6	112.891
C2	C4	H12	109.337	C2	C4	H14	109.700
C3	C2	C4	113.532	C3	C2	H7	109.317
C3	C2	H8	109.061	C3	C5	H9	110.618
C3	C5	H16	111.227	C4	C2	H7	109.317
C4	C2	H8	109.061	C4	C6	H10	110.618
C4	C6	H15	111.227	C5	S1	C6	98.094
C5	C3	H11	108.720	C5	C3	H13	109.031
C6	C4	H12	108.720	C6	C4	H14	109.031
H7	C2	H8	106.298	H9	C5	H16	107.535
H10	C6	H15	107.535	H11	C3	H13	106.985
H12	C4	H14	106.985

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	S	-0.105	-0.259
2	C	-0.172	0.028
3	C	-0.155	0.061
4	C	-0.155	0.061
5	C	-0.185	-0.149
6	C	-0.185	-0.149
7	H	0.097	-0.014
8	H	0.079	0.016
9	H	0.099	0.081
10	H	0.099	0.081
11	H	0.095	-0.016
12	H	0.095	-0.016
13	H	0.087	0.013
14	H	0.087	0.013
15	H	0.110	0.125
16	H	0.110	0.125

	x	y	z	Total
	-0.364	-1.781	0.000	1.818
CHELPG
AIM
ESP	-0.439	-1.789	0.000	1.842

	x	y	z
x	11.801	0.095	-0.343
y	0.095	12.158	-0.116
z	-0.343	-0.116	9.424

<r²>	197.950
(<r²>)^1/2	14.069

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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