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	hartrees
Energy at 0K	-592.763618
Energy at 298.15K	-592.776313
HF Energy	-592.763618
Nuclear repulsion energy	312.167160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	2950	32.32
2	A	3210	2917	107.41
3	A	3197	2904	65.05
4	A	3185	2894	15.15
5	A	3161	2872	20.01
6	A	3146	2858	21.72
7	A	1625	1477	0.90
8	A	1611	1463	9.61
9	A	1599	1453	7.01
10	A	1514	1375	1.39
11	A	1463	1329	6.45
12	A	1379	1253	0.94
13	A	1347	1224	5.67
14	A	1177	1069	2.30
15	A	1092	992	1.53
16	A	1061	964	8.85
17	A	906	823	2.27
18	A	866	786	1.70
19	A	705	640	5.14
20	A	541	491	0.54
21	A	380	345	0.42
22	A	368	335	0.07
23	A	187	170	2.53
24	A	3247	2950	21.55
25	A	3203	2910	44.65
26	A	3185	2894	15.12
27	A	3161	2872	60.14
28	A	1607	1460	2.40
29	A	1595	1449	0.18
30	A	1519	1380	0.20
31	A	1495	1358	0.16
32	A	1426	1296	22.80
33	A	1394	1267	2.51
34	A	1269	1153	0.04
35	A	1191	1082	0.34
36	A	1157	1051	0.00
37	A	1007	915	0.02
38	A	984	894	4.22
39	A	865	786	0.35
40	A	744	676	1.76
41	A	427	388	0.13
42	A	250	227	0.32

Atom	x (Å)	y (Å)	z (Å)
S1	-0.744	-1.312	0.000
C2	0.806	1.518	0.000
C3	0.138	1.009	1.278
C4	0.138	1.009	-1.278
C5	0.138	-0.513	1.380
C6	0.138	-0.513	-1.380
H7	0.796	2.603	0.000
H8	1.852	1.218	0.000
H9	1.153	-0.891	1.416
H10	1.153	-0.891	-1.416
H11	0.658	1.414	2.142
H12	0.658	1.414	-2.142
H13	-0.886	1.368	1.323
H14	-0.886	1.368	-1.323
H15	-0.365	-0.839	-2.281
H16	-0.365	-0.839	2.281

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2262	2.7917	2.7917	1.8219	1.8219	4.2069	3.6247	2.4044	2.4044	3.7390	3.7390	2.9922	2.9922	2.3604	2.3604
C2	3.2262		1.5293	1.5293	2.5447	2.5447	1.0852	1.0883	2.8164	2.8164	2.1491	2.1491	2.1529	2.1529	3.4825	3.4825
C3	2.7917	1.5293		2.5557	1.5250	3.0626	2.1470	2.1485	2.1588	3.4497	1.0868	3.4824	1.0855	2.8184	4.0412	2.1613
C4	2.7917	1.5293	2.5557		3.0626	1.5250	2.1470	2.1485	3.4497	2.1588	3.4824	1.0868	2.8184	1.0855	2.1613	4.0412
C5	1.8219	2.5447	1.5250	3.0626		2.7600	3.4711	2.8001	1.0843	2.9991	2.1363	4.0478	2.1421	3.4488	3.7098	1.0820
C6	1.8219	2.5447	3.0626	1.5250	2.7600		3.4711	2.8001	2.9991	1.0843	4.0478	2.1363	3.4488	2.1421	1.0820	3.7098
H7	4.2069	1.0852	2.1470	2.1470	3.4711	3.4711		1.7414	3.7876	3.7876	2.4535	2.4535	2.4710	2.4710	4.2893	4.2893
H8	3.6247	1.0883	2.1485	2.1485	2.8001	2.8001	1.7414		2.6354	2.6354	2.4596	2.4596	3.0444	3.0444	3.7880	3.7880
H9	2.4044	2.8164	2.1588	3.4497	1.0843	2.9991	3.7876	2.6354		2.8329	2.4668	4.2683	3.0447	4.0950	3.9974	1.7478
H10	2.4044	2.8164	3.4497	2.1588	2.9991	1.0843	3.7876	2.6354	2.8329		4.2683	2.4668	4.0950	3.0447	1.7478	3.9974
H11	3.7390	2.1491	1.0868	3.4824	2.1363	4.0478	2.4535	2.4596	2.4668	4.2683		4.2830	1.7476	3.7936	5.0676	2.4779
H12	3.7390	2.1491	3.4824	1.0868	4.0478	2.1363	2.4535	2.4596	4.2683	2.4668	4.2830		3.7936	1.7476	2.4779	5.0676
H13	2.9922	2.1529	1.0855	2.8184	2.1421	3.4488	2.4710	3.0444	3.0447	4.0950	1.7476	3.7936		2.6470	4.2585	2.4613
H14	2.9922	2.1529	2.8184	1.0855	3.4488	2.1421	2.4710	3.0444	4.0950	3.0447	3.7936	1.7476	2.6470		2.4613	4.2585
H15	2.3604	3.4825	4.0412	2.1613	3.7098	1.0820	4.2893	3.7880	3.9974	1.7478	5.0676	2.4779	4.2585	2.4613		4.5624
H16	2.3604	3.4825	2.1613	4.0412	1.0820	3.7098	4.2893	3.7880	1.7478	3.9974	2.4779	5.0676	2.4613	4.2585	4.5624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.748	S1	C5	H9	108.999
S1	C5	H16	105.918	S1	C6	C4	112.748
S1	C6	H10	108.999	S1	C6	H15	105.918
C2	C3	C5	112.849	C2	C3	H11	109.303
C2	C3	H13	109.671	C2	C4	C6	112.849
C2	C4	H12	109.303	C2	C4	H14	109.671
C3	C2	C4	113.351	C3	C2	H7	109.226
C3	C2	H8	109.162	C3	C5	H9	110.517
C3	C5	H16	110.860	C4	C2	H7	109.226
C4	C2	H8	109.162	C4	C6	H10	110.517
C4	C6	H15	110.860	C5	S1	C6	98.480
C5	C3	H11	108.596	C5	C3	H13	109.126
C6	C4	H12	108.596	C6	C4	H14	109.126
H7	C2	H8	106.485	H9	C5	H16	107.570
H10	C6	H15	107.570	H11	C3	H13	107.128
H12	C4	H14	107.128

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

using model chemistry: HF/TZVP

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	-0.100
2	C	-0.145
3	C	-0.124
4	C	-0.124
5	C	-0.199
6	C	-0.199
7	H	0.088
8	H	0.066
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088
13	H	0.072
14	H	0.072
15	H	0.119
16	H	0.119

	x	y	z	Total
	1.352	1.544	0.000	2.053
CHELPG
AIM
ESP

	x	y	z
x	9.229	0.992	0.000
y	0.992	10.298	0.000
z	0.000	0.000	11.349

<r²>	197.010
(<r²>)^1/2	14.036

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

using model chemistry: HF/TZVP

States and conformations

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