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	hartrees
Energy at 0K	-592.628099
Energy at 298.15K	-592.640251
Nuclear repulsion energy	313.414860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3002	8.62
2	A	3022	2976	33.38
3	A	3013	2968	39.00
4	A	2962	2917	20.11
5	A	2957	2913	31.78
6	A	2944	2900	22.23
7	A	1418	1397	7.54
8	A	1403	1382	22.27
9	A	1391	1370	15.28
10	A	1328	1308	0.30
11	A	1279	1260	2.78
12	A	1223	1205	0.45
13	A	1192	1174	6.15
14	A	1048	1032	1.76
15	A	1023	1008	1.49
16	A	954	939	8.96
17	A	834	821	4.48
18	A	803	791	2.77
19	A	670	660	3.77
20	A	477	470	0.56
21	A	357	352	0.49
22	A	337	332	0.13
23	A	178	175	1.71
24	A	3049	3003	6.31
25	A	3013	2968	17.28
26	A	2963	2919	6.27
27	A	2960	2915	46.99
28	A	1396	1375	12.55
29	A	1386	1365	3.12
30	A	1336	1316	0.01
31	A	1310	1291	0.91
32	A	1244	1225	3.57
33	A	1236	1217	12.01
34	A	1135	1118	0.02
35	A	1089	1073	0.03
36	A	1051	1035	1.40
37	A	946	931	1.23
38	A	877	864	3.72
39	A	771	759	0.06
40	A	693	683	0.01
41	A	389	383	0.31
42	A	234	230	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.764	-1.292	0.000
C2	0.811	1.504	0.000
C3	0.144	0.998	1.266
C4	0.144	0.998	-1.266
C5	0.144	-0.511	1.357
C6	0.144	-0.511	-1.357
H7	0.826	2.609	0.000
H8	1.873	1.179	0.000
H9	1.183	-0.898	1.364
H10	1.183	-0.898	-1.364
H11	0.660	1.413	2.153
H12	0.660	1.413	-2.153
H13	-0.903	1.359	1.303
H14	-0.903	1.359	-1.303
H15	-0.342	-0.862	-2.284
H16	-0.342	-0.862	2.284

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2094	2.7700	2.7700	1.8098	1.8098	4.2129	3.6145	2.4091	2.4091	3.7394	3.7394	2.9571	2.9571	2.3619	2.3619
C2	3.2094		1.5175	1.5175	2.5193	2.5193	1.1050	1.1105	2.7870	2.7870	2.1600	2.1600	2.1578	2.1578	3.4843	3.4843
C3	2.7700	1.5175		2.5313	1.5122	3.0259	2.1590	2.1507	2.1645	3.4042	1.1073	3.4821	1.1075	2.7968	4.0364	2.1752
C4	2.7700	1.5175	2.5313		3.0259	1.5122	2.1590	2.1507	3.4042	2.1645	3.4821	1.1073	2.7968	1.1075	2.1752	4.0364
C5	1.8098	2.5193	1.5122	3.0259		2.7138	3.4701	2.7731	1.1086	2.9377	2.1456	4.0359	2.1435	3.4154	3.6894	1.1034
C6	1.8098	2.5193	3.0259	1.5122	2.7138		3.4701	2.7731	2.9377	1.1086	4.0359	2.1456	3.4154	2.1435	1.1034	3.6894
H7	4.2129	1.1050	2.1590	2.1590	3.4701	3.4701		1.7717	3.7796	3.7796	2.4681	2.4681	2.5000	2.5000	4.3155	4.3155
H8	3.6145	1.1105	2.1507	2.1507	2.7731	2.7731	1.7717		2.5793	2.5793	2.4820	2.4820	3.0718	3.0718	3.7799	3.7799
H9	2.4091	2.7870	2.1645	3.4042	1.1086	2.9377	3.7796	2.5793		2.7272	2.4976	4.2403	3.0734	4.0684	3.9532	1.7810
H10	2.4091	2.7870	3.4042	2.1645	2.9377	1.1086	3.7796	2.5793	2.7272		4.2403	2.4976	4.0684	3.0734	1.7810	3.9532
H11	3.7394	2.1600	1.1073	3.4821	2.1456	4.0359	2.4681	2.4820	2.4976	4.2403		4.3057	1.7802	3.7931	5.0854	2.4893
H12	3.7394	2.1600	3.4821	1.1073	4.0359	2.1456	2.4681	2.4820	4.2403	2.4976	4.3057		3.7931	1.7802	2.4893	5.0854
H13	2.9571	2.1578	1.1075	2.7968	2.1435	3.4154	2.5000	3.0718	3.0734	4.0684	1.7802	3.7931		2.6055	4.2551	2.4912
H14	2.9571	2.1578	2.7968	1.1075	3.4154	2.1435	2.5000	3.0718	4.0684	3.0734	3.7931	1.7802	2.6055		2.4912	4.2551
H15	2.3619	3.4843	4.0364	2.1752	3.6894	1.1034	4.3155	3.7799	3.9532	1.7810	5.0854	2.4893	4.2551	2.4912		4.5672
H16	2.3619	3.4843	2.1752	4.0364	1.1034	3.6894	4.3155	3.7799	1.7810	3.9532	2.4893	5.0854	2.4912	4.2551	4.5672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.684	S1	C5	H9	108.895
S1	C5	H16	105.771	S1	C6	C4	112.684
S1	C6	H10	108.895	S1	C6	H15	105.771
C2	C3	C5	112.512	C2	C3	H11	109.771
C2	C3	H13	109.580	C2	C4	C6	112.512
C2	C4	H12	109.771	C2	C4	H14	109.580
C3	C2	C4	113.029	C3	C2	H7	109.827
C3	C2	H8	108.859	C3	C5	H9	110.415
C3	C5	H16	111.574	C4	C2	H7	109.827
C4	C2	H8	108.859	C4	C6	H10	110.415
C4	C6	H15	111.574	C5	S1	C6	97.137
C5	C3	H11	109.007	C5	C3	H13	108.827
C6	C4	H12	109.007	C6	C4	H14	108.827
H7	C2	H8	106.199	H9	C5	H16	107.251
H10	C6	H15	107.251	H11	C3	H13	106.984
H12	C4	H14	106.984

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

using model chemistry: LSDA/6-31+G**

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	0.127
2	C	-0.301
3	C	-0.311
4	C	-0.311
5	C	-0.590
6	C	-0.590
7	H	0.182
8	H	0.182
9	H	0.215
10	H	0.215
11	H	0.182
12	H	0.182
13	H	0.197
14	H	0.197
15	H	0.213
16	H	0.213

	x	y	z	Total
	1.304	1.406	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	10.732	0.834	0.000
y	0.834	12.021	0.000
z	0.000	0.000	12.371

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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