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	hartrees
Energy at 0K	-594.388374
Energy at 298.15K	-594.400457
HF Energy	-594.388374
Nuclear repulsion energy	311.089131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	2989	18.40
2	A'	3003	2967	53.09
3	A'	2993	2957	43.78
4	A'	2953	2917	16.14
5	A'	2950	2914	33.71
6	A'	2939	2904	17.63
7	A'	1438	1421	4.23
8	A'	1425	1407	11.66
9	A'	1410	1393	7.84
10	A'	1330	1313	0.72
11	A'	1287	1271	2.70
12	A'	1219	1204	0.92
13	A'	1198	1184	4.76
14	A'	1042	1029	1.84
15	A'	1003	990	0.61
16	A'	949	937	6.80
17	A'	810	801	5.00
18	A'	802	793	0.26
19	A'	643	635	3.20
20	A'	478	473	0.69
21	A'	345	341	0.69
22	A'	331	327	0.02
23	A'	170	168	1.64
24	A"	3027	2990	10.38
25	A"	2995	2958	17.72
26	A"	2954	2918	13.51
27	A"	2951	2915	52.88
28	A"	1417	1399	4.43
29	A"	1406	1389	2.29
30	A"	1333	1317	0.00
31	A"	1321	1305	0.10
32	A"	1247	1232	4.55
33	A"	1244	1229	13.35
34	A"	1119	1106	0.19
35	A"	1073	1060	0.23
36	A"	1054	1041	0.68
37	A"	917	906	1.10
38	A"	880	870	3.08
39	A"	767	758	0.02
40	A"	672	664	0.10
41	A"	389	385	0.14
42	A"	224	221	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.754	-1.312	0.000
C2	0.810	1.526	0.000
C3	0.140	1.011	1.281
C4	0.140	1.011	-1.281
C5	0.140	-0.516	1.375
C6	0.140	-0.516	-1.375
H7	0.808	2.626	0.000
H8	1.871	1.219	0.000
H9	1.172	-0.903	1.397
H10	1.172	-0.903	-1.397
H11	0.662	1.423	2.161
H12	0.662	1.423	-2.161
H13	-0.900	1.370	1.324
H14	-0.900	1.370	-1.324
H15	-0.360	-0.859	-2.291
H16	-0.360	-0.859	2.291

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2407	2.7993	2.7993	1.8232	1.8232	4.2371	3.6461	2.4142	2.4142	3.7620	3.7620	2.9951	2.9951	2.3684	2.3684
C2	3.2407		1.5344	1.5344	2.5515	2.5515	1.1005	1.1041	2.8253	2.8253	2.1684	2.1684	2.1683	2.1683	3.5084	3.5084
C3	2.7993	1.5344		2.5613	1.5298	3.0634	2.1671	2.1628	2.1771	3.4492	1.1029	3.5050	1.1012	2.8276	4.0626	2.1837
C4	2.7993	1.5344	2.5613		3.0634	1.5298	2.1671	2.1628	3.4492	2.1771	3.5050	1.1029	2.8276	1.1012	2.1837	4.0626
C5	1.8232	2.5515	1.5298	3.0634		2.7502	3.4947	2.8098	1.1019	2.9832	2.1560	4.0662	2.1547	3.4534	3.7161	1.0987
C6	1.8232	2.5515	3.0634	1.5298	2.7502		3.4947	2.8098	2.9832	1.1019	4.0662	2.1560	3.4534	2.1547	1.0987	3.7161
H7	4.2371	1.1005	2.1671	2.1671	3.4947	3.4947		1.7639	3.8132	3.8132	2.4778	2.4778	2.4995	2.4995	4.3318	4.3318
H8	3.6461	1.1041	2.1628	2.1628	2.8098	2.8098	1.7639		2.6347	2.6347	2.4845	2.4845	3.0744	3.0744	3.8136	3.8136
H9	2.4142	2.8253	2.1771	3.4492	1.1019	2.9832	3.8132	2.6347		2.7945	2.5003	4.2812	3.0763	4.1066	3.9941	1.7741
H10	2.4142	2.8253	3.4492	2.1771	2.9832	1.1019	3.8132	2.6347	2.7945		4.2812	2.5003	4.1066	3.0763	1.7741	3.9941
H11	3.7620	2.1684	1.1029	3.5050	2.1560	4.0662	2.4778	2.4845	2.5003	4.2812		4.3217	1.7722	3.8191	5.1060	2.5037
H12	3.7620	2.1684	3.5050	1.1029	4.0662	2.1560	2.4778	2.4845	4.2812	2.5003	4.3217		3.8191	1.7722	2.5037	5.1060
H13	2.9951	2.1683	1.1012	2.8276	2.1547	3.4534	2.4995	3.0744	3.0763	4.1066	1.7722	3.8191		2.6482	4.2816	2.4894
H14	2.9951	2.1683	2.8276	1.1012	3.4534	2.1547	2.4995	3.0744	4.1066	3.0763	3.8191	1.7722	2.6482		2.4894	4.2816
H15	2.3684	3.5084	4.0626	2.1837	3.7161	1.0987	4.3318	3.8136	3.9941	1.7741	5.1060	2.5037	4.2816	2.4894		4.5823
H16	2.3684	3.5084	2.1837	4.0626	1.0987	3.7161	4.3318	3.8136	1.7741	3.9941	2.5037	5.1060	2.4894	4.2816	4.5823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.908	S1	C5	H9	108.727
S1	C5	H16	105.612	S1	C6	C4	112.908
S1	C6	H10	108.727	S1	C6	H15	105.612
C2	C3	C5	112.746	C2	C3	H11	109.526
C2	C3	H13	109.618	C2	C4	C6	112.746
C2	C4	H12	109.526	C2	C4	H14	109.618
C3	C2	C4	113.151	C3	C2	H7	109.564
C3	C2	H8	109.024	C3	C5	H9	110.579
C3	C5	H16	111.297	C4	C2	H7	109.564
C4	C2	H8	109.024	C4	C6	H10	110.579
C4	C6	H15	111.297	C5	S1	C6	97.914
C5	C3	H11	108.877	C5	C3	H13	108.868
C6	C4	H12	108.877	C6	C4	H14	108.868
H7	C2	H8	106.280	H9	C5	H16	107.453
H10	C6	H15	107.453	H11	C3	H13	107.039
H12	C4	H14	107.039

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.154
2	C	-0.112
3	C	-0.088
4	C	-0.088
5	C	-0.132
6	C	-0.132
7	H	0.066
8	H	0.047
9	H	0.082
10	H	0.082
11	H	0.062
12	H	0.062
13	H	0.056
14	H	0.056
15	H	0.096
16	H	0.096

	x	y	z	Total
	1.158	1.323	0.000	1.758
CHELPG
AIM
ESP

	x	y	z
x	10.452	1.076	0.000
y	1.076	11.974	0.000
z	0.000	0.000	12.782

<r²>	197.768
(<r²>)^1/2	14.063

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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