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	hartrees
Energy at 0K	-594.390056
Energy at 298.15K	-594.402372
Nuclear repulsion energy	312.003846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	2986	19.08
2	A	3115	2962	54.38
3	A	3104	2952	40.16
4	A	3067	2917	21.04
5	A	3059	2909	23.38
6	A	3044	2895	20.76
7	A	1520	1445	2.41
8	A	1505	1431	12.30
9	A	1493	1420	9.87
10	A	1404	1335	0.79
11	A	1360	1294	6.34
12	A	1288	1225	0.72
13	A	1261	1199	7.60
14	A	1099	1045	2.64
15	A	1049	997	0.62
16	A	993	945	9.31
17	A	847	805	5.82
18	A	840	799	0.29
19	A	678	645	3.91
20	A	501	477	0.66
21	A	361	343	0.68
22	A	347	330	0.05
23	A	178	169	2.05
24	A	3141	2987	10.62
25	A	3108	2956	20.16
26	A	3069	2919	18.85
27	A	3059	2909	43.47
28	A	1499	1425	4.49
29	A	1487	1415	0.93
30	A	1411	1341	0.15
31	A	1387	1319	0.17
32	A	1321	1256	17.60
33	A	1306	1242	3.59
34	A	1185	1127	0.01
35	A	1120	1065	0.41
36	A	1109	1055	0.57
37	A	962	915	0.46
38	A	924	879	4.16
39	A	809	769	0.13
40	A	709	674	0.28
41	A	402	383	0.26
42	A	236	224	0.57

Atom	x (Å)	y (Å)	z (Å)
S1	-0.756	-1.306	0.000
C2	0.812	1.518	0.000
C3	0.141	1.007	1.276
C4	0.141	1.007	-1.276
C5	0.141	-0.515	1.371
C6	0.141	-0.515	-1.371
H7	0.806	2.615	0.000
H8	1.868	1.210	0.000
H9	1.169	-0.899	1.400
H10	1.169	-0.899	-1.400
H11	0.664	1.414	2.152
H12	0.664	1.414	-2.152
H13	-0.894	1.367	1.319
H14	-0.894	1.367	-1.319
H15	-0.362	-0.850	-2.283
H16	-0.362	-0.850	2.283

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2296	2.7894	2.7894	1.8188	1.8188	4.2202	3.6349	2.4148	2.4148	3.7474	3.7474	2.9842	2.9842	2.3613	2.3613
C2	3.2296		1.5291	1.5291	2.5421	2.5421	1.0967	1.0999	2.8156	2.8156	2.1592	2.1592	2.1617	2.1617	3.4928	3.4928
C3	2.7894	1.5291		2.5514	1.5251	3.0529	2.1575	2.1564	2.1688	3.4421	1.0984	3.4909	1.0973	2.8168	4.0458	2.1720
C4	2.7894	1.5291	2.5514		3.0529	1.5251	2.1575	2.1564	3.4421	2.1688	3.4909	1.0984	2.8168	1.0973	2.1720	4.0458
C5	1.8188	2.5421	1.5251	3.0529		2.7413	3.4810	2.7995	1.0977	2.9801	2.1460	4.0499	2.1493	3.4425	3.7036	1.0946
C6	1.8188	2.5421	3.0529	1.5251	2.7413		3.4810	2.7995	2.9801	1.0977	4.0499	2.1460	3.4425	2.1493	1.0946	3.7036
H7	4.2202	1.0967	2.1575	2.1575	3.4810	3.4810		1.7603	3.7993	3.7993	2.4681	2.4681	2.4875	2.4875	4.3110	4.3110
H8	3.6349	1.0999	2.1564	2.1564	2.7995	2.7995	1.7603		2.6259	2.6259	2.4738	2.4738	3.0649	3.0649	3.7988	3.7988
H9	2.4148	2.8156	2.1688	3.4421	1.0977	2.9801	3.7993	2.6259		2.8002	2.4835	4.2682	3.0659	4.0971	3.9892	1.7683
H10	2.4148	2.8156	3.4421	2.1688	2.9801	1.0977	3.7993	2.6259	2.8002		4.2682	2.4835	4.0971	3.0659	1.7683	3.9892
H11	3.7474	2.1592	1.0984	3.4909	2.1460	4.0499	2.4681	2.4738	2.4835	4.2682		4.3033	1.7677	3.8048	5.0841	2.4895
H12	3.7474	2.1592	3.4909	1.0984	4.0499	2.1460	2.4681	2.4738	4.2682	2.4835	4.3033		3.8048	1.7677	2.4895	5.0841
H13	2.9842	2.1617	1.0973	2.8168	2.1493	3.4425	2.4875	3.0649	3.0659	4.0971	1.7677	3.8048		2.6379	4.2635	2.4763
H14	2.9842	2.1617	2.8168	1.0973	3.4425	2.1493	2.4875	3.0649	4.0971	3.0659	3.8048	1.7677	2.6379		2.4763	4.2635
H15	2.3613	3.4928	4.0458	2.1720	3.7036	1.0946	4.3110	3.7988	3.9892	1.7683	5.0841	2.4895	4.2635	2.4763		4.5665
H16	2.3613	3.4928	2.1720	4.0458	1.0946	3.7036	4.3110	3.7988	1.7683	3.9892	2.4895	5.0841	2.4763	4.2635	4.5665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.766	S1	C5	H9	109.278
S1	C5	H16	105.580	S1	C6	C4	112.766
S1	C6	H10	109.278	S1	C6	H15	105.580
C2	C3	C5	112.672	C2	C3	H11	109.429
C2	C3	H13	109.688	C2	C4	C6	112.672
C2	C4	H12	109.429	C2	C4	H14	109.688
C3	C2	C4	113.082	C3	C2	H7	109.392
C3	C2	H8	109.121	C3	C5	H9	110.501
C3	C5	H16	110.946	C4	C2	H7	109.392
C4	C2	H8	109.121	C4	C6	H10	110.501
C4	C6	H15	110.946	C5	S1	C6	97.811
C5	C3	H11	108.673	C5	C3	H13	108.993
C6	C4	H12	108.673	C6	C4	H14	108.993
H7	C2	H8	106.520	H9	C5	H16	107.531
H10	C6	H15	107.531	H11	C3	H13	107.233
H12	C4	H14	107.233

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

using model chemistry: HSEh1PBE/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	0.101
2	C	-0.316
3	C	-0.314
4	C	-0.314
5	C	-0.482
6	C	-0.482
7	H	0.169
8	H	0.158
9	H	0.190
10	H	0.190
11	H	0.168
12	H	0.168
13	H	0.178
14	H	0.178
15	H	0.203
16	H	0.203

	x	y	z	Total
	1.315	1.444	0.000	1.953
CHELPG
AIM
ESP

	x	y	z
x	8.789	0.944	0.000
y	0.944	9.915	0.000
z	0.000	0.000	10.728

<r²>	196.273
(<r²>)^1/2	14.010

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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