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	hartrees
Energy at 0K	-594.756525
Energy at 298.15K	-594.768837
Nuclear repulsion energy	311.783833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3003	20.07
2	A	3107	2978	54.57
3	A	3096	2967	43.33
4	A	3056	2928	22.00
5	A	3048	2921	25.90
6	A	3037	2910	21.45
7	A	1478	1416	2.84
8	A	1462	1401	12.09
9	A	1446	1386	8.45
10	A	1377	1319	0.38
11	A	1327	1271	3.23
12	A	1262	1210	0.85
13	A	1234	1183	5.16
14	A	1077	1032	1.57
15	A	1042	999	0.65
16	A	978	937	7.49
17	A	840	805	3.98
18	A	827	792	1.00
19	A	671	643	3.67
20	A	495	474	0.71
21	A	357	342	0.61
22	A	342	328	0.05
23	A	175	168	1.85
24	A	3135	3004	9.96
25	A	3099	2970	21.23
26	A	3057	2930	20.04
27	A	3048	2921	49.58
28	A	1456	1395	4.90
29	A	1442	1382	1.33
30	A	1384	1326	0.01
31	A	1360	1303	0.07
32	A	1287	1233	7.68
33	A	1281	1228	10.75
34	A	1163	1114	0.15
35	A	1112	1066	0.09
36	A	1087	1041	0.71
37	A	956	916	1.17
38	A	906	868	3.14
39	A	794	761	0.13
40	A	701	672	0.42
41	A	401	384	0.15
42	A	233	223	0.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.756	-1.306	0.000
C2	0.809	1.517	0.000
C3	0.142	1.006	1.276
C4	0.142	1.006	-1.276
C5	0.142	-0.514	1.375
C6	0.142	-0.514	-1.375
H7	0.803	2.615	0.000
H8	1.869	1.214	0.000
H9	1.170	-0.903	1.400
H10	1.170	-0.903	-1.400
H11	0.667	1.416	2.151
H12	0.667	1.416	-2.151
H13	-0.895	1.367	1.322
H14	-0.895	1.367	-1.322
H15	-0.363	-0.851	-2.288
H16	-0.363	-0.851	2.288

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2277	2.7889	2.7889	1.8234	1.8234	4.2194	3.6385	2.4152	2.4152	3.7500	3.7500	2.9851	2.9851	2.3656	2.3656
C2	3.2277		1.5275	1.5275	2.5413	2.5413	1.0983	1.1021	2.8190	2.8190	2.1586	2.1586	2.1623	2.1623	3.4951	3.4951
C3	2.7889	1.5275		2.5512	1.5228	3.0552	2.1571	2.1568	2.1719	3.4439	1.1003	3.4912	1.0993	2.8204	4.0500	2.1745
C4	2.7889	1.5275	2.5512		3.0552	1.5228	2.1571	2.1568	3.4439	2.1719	3.4912	1.1003	2.8204	1.0993	2.1745	4.0500
C5	1.8234	2.5413	1.5228	3.0552		2.7498	3.4808	2.8028	1.0997	2.9848	2.1453	4.0540	2.1483	3.4477	3.7129	1.0966
C6	1.8234	2.5413	3.0552	1.5228	2.7498		3.4808	2.8028	2.9848	1.0997	4.0540	2.1453	3.4477	2.1483	1.0966	3.7129
H7	4.2194	1.0983	2.1571	2.1571	3.4808	3.4808		1.7610	3.8045	3.8045	2.4668	2.4668	2.4877	2.4877	4.3137	4.3137
H8	3.6385	1.1021	2.1568	2.1568	2.8028	2.8028	1.7610		2.6324	2.6324	2.4729	2.4729	3.0678	3.0678	3.8051	3.8051
H9	2.4152	2.8190	2.1719	3.4439	1.0997	2.9848	3.8045	2.6324		2.8000	2.4895	4.2715	3.0701	4.1024	3.9943	1.7725
H10	2.4152	2.8190	3.4439	2.1719	2.9848	1.0997	3.8045	2.6324	2.8000		4.2715	2.4895	4.1024	3.0701	1.7725	3.9943
H11	3.7500	2.1586	1.1003	3.4912	2.1453	4.0540	2.4668	2.4729	2.4895	4.2715		4.3030	1.7691	3.8089	5.0901	2.4938
H12	3.7500	2.1586	3.4912	1.1003	4.0540	2.1453	2.4668	2.4729	4.2715	2.4895	4.3030		3.8089	1.7691	2.4938	5.0901
H13	2.9851	2.1623	1.0993	2.8204	2.1483	3.4477	2.4877	3.0678	3.0701	4.1024	1.7691	3.8089		2.6443	4.2703	2.4771
H14	2.9851	2.1623	2.8204	1.0993	3.4477	2.1483	2.4877	3.0678	4.1024	3.0701	3.8089	1.7691	2.6443		2.4771	4.2703
H15	2.3656	3.4951	4.0500	2.1745	3.7129	1.0966	4.3137	3.8051	3.9943	1.7725	5.0901	2.4938	4.2703	2.4771		4.5759
H16	2.3656	3.4951	2.1745	4.0500	1.0966	3.7129	4.3137	3.8051	1.7725	3.9943	2.4938	5.0901	2.4771	4.2703	4.5759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.602	S1	C5	H9	108.897
S1	C5	H16	105.501	S1	C6	C4	112.602
S1	C6	H10	108.897	S1	C6	H15	105.501
C2	C3	C5	112.845	C2	C3	H11	109.379
C2	C3	H13	109.731	C2	C4	C6	112.845
C2	C4	H12	109.379	C2	C4	H14	109.731
C3	C2	C4	113.248	C3	C2	H7	109.379
C3	C2	H8	109.142	C3	C5	H9	110.791
C3	C5	H16	111.186	C4	C2	H7	109.379
C4	C2	H8	109.142	C4	C6	H10	110.791
C4	C6	H15	111.186	C5	S1	C6	97.884
C5	C3	H11	108.672	C5	C3	H13	108.962
C6	C4	H12	108.672	C6	C4	H14	108.962
H7	C2	H8	106.317	H9	C5	H16	107.609
H10	C6	H15	107.609	H11	C3	H13	107.082
H12	C4	H14	107.082

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.342
2	C	0.411
3	C	0.576
4	C	0.576
5	C	0.098
6	C	0.098
7	H	-0.218
8	H	-0.274
9	H	-0.171
10	H	-0.171
11	H	-0.212
12	H	-0.212
13	H	-0.259
14	H	-0.259
15	H	-0.162
16	H	-0.162

	x	y	z	Total
	1.291	1.461	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	10.719	0.950	0.000
y	0.950	12.168	0.000
z	0.000	0.000	12.635

<r²>	196.861
(<r²>)^1/2	14.031

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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