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	hartrees
Energy at 0K	-594.678076
Energy at 298.15K	-594.690331
Nuclear repulsion energy	312.578401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2993	18.29
2	A	3111	2970	51.85
3	A	3100	2960	37.35
4	A	3060	2921	21.38
5	A	3053	2915	24.92
6	A	3040	2903	22.21
7	A	1496	1429	2.62
8	A	1481	1414	11.25
9	A	1470	1403	9.77
10	A	1386	1323	0.97
11	A	1341	1281	5.97
12	A	1272	1214	0.82
13	A	1244	1188	7.33
14	A	1084	1035	2.29
15	A	1040	993	0.64
16	A	982	937	8.51
17	A	839	802	4.91
18	A	831	794	0.99
19	A	675	644	3.79
20	A	483	462	0.45
21	A	351	335	0.75
22	A	337	322	0.01
23	A	176	168	1.90
24	A	3136	2994	9.92
25	A	3104	2964	18.80
26	A	3062	2924	17.94
27	A	3053	2915	42.34
28	A	1475	1408	4.03
29	A	1464	1398	0.76
30	A	1395	1332	0.16
31	A	1369	1307	0.20
32	A	1302	1243	15.24
33	A	1291	1233	4.81
34	A	1171	1118	0.02
35	A	1110	1060	0.21
36	A	1097	1047	0.70
37	A	956	912	0.54
38	A	912	870	3.89
39	A	798	761	0.17
40	A	704	672	0.25
41	A	395	377	0.25
42	A	232	222	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.763	-1.299	0.000
C2	0.817	1.512	0.000
C3	0.143	1.004	1.273
C4	0.143	1.004	-1.273
C5	0.143	-0.515	1.367
C6	0.143	-0.515	-1.367
H7	0.823	2.606	0.000
H8	1.868	1.196	0.000
H9	1.169	-0.900	1.382
H10	1.169	-0.900	-1.382
H11	0.658	1.414	2.149
H12	0.658	1.414	-2.149
H13	-0.891	1.363	1.310
H14	-0.891	1.363	-1.310
H15	-0.348	-0.855	-2.281
H16	-0.348	-0.855	2.281

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2244	2.7834	2.7834	1.8174	1.8174	4.2152	3.6257	2.4085	2.4085	3.7413	3.7413	2.9695	2.9695	2.3603	2.3603
C2	3.2244		1.5265	1.5265	2.5356	2.5356	1.0942	1.0981	2.8024	2.8024	2.1574	2.1574	2.1575	2.1575	3.4873	3.4873
C3	2.7834	1.5265		2.5451	1.5223	3.0452	2.1558	2.1520	2.1660	3.4247	1.0960	3.4845	1.0953	2.8049	4.0405	2.1716
C4	2.7834	1.5265	2.5451		3.0452	1.5223	2.1558	2.1520	3.4247	2.1660	3.4845	1.0960	2.8049	1.0953	2.1716	4.0405
C5	1.8174	2.5356	1.5223	3.0452		2.7330	3.4744	2.7873	1.0956	2.9593	2.1441	4.0430	2.1443	3.4291	3.6959	1.0922
C6	1.8174	2.5356	3.0452	1.5223	2.7330		3.4744	2.7873	2.9593	1.0956	4.0430	2.1441	3.4291	2.1443	1.0922	3.6959
H7	4.2152	1.0942	2.1558	2.1558	3.4744	3.4744		1.7551	3.7848	3.7848	2.4636	2.4636	2.4905	2.4905	4.3075	4.3075
H8	3.6257	1.0981	2.1520	2.1520	2.7873	2.7873	1.7551		2.6063	2.6063	2.4762	2.4762	3.0590	3.0590	3.7840	3.7840
H9	2.4085	2.8024	2.1660	3.4247	1.0956	2.9593	3.7848	2.6063		2.7650	2.4905	4.2530	3.0608	4.0758	3.9652	1.7635
H10	2.4085	2.8024	3.4247	2.1660	2.9593	1.0956	3.7848	2.6063	2.7650		4.2530	2.4905	4.0758	3.0608	1.7635	3.9652
H11	3.7413	2.1574	1.0960	3.4845	2.1441	4.0430	2.4636	2.4762	2.4905	4.2530		4.2987	1.7627	3.7907	5.0779	2.4852
H12	3.7413	2.1574	3.4845	1.0960	4.0430	2.1441	2.4636	2.4762	4.2530	2.4905	4.2987		3.7907	1.7627	2.4852	5.0779
H13	2.9695	2.1575	1.0953	2.8049	2.1443	3.4291	2.4905	3.0590	3.0608	4.0758	1.7627	3.7907		2.6199	4.2551	2.4810
H14	2.9695	2.1575	2.8049	1.0953	3.4291	2.1443	2.4905	3.0590	4.0758	3.0608	3.7907	1.7627	2.6199		2.4810	4.2551
H15	2.3603	3.4873	4.0405	2.1716	3.6959	1.0922	4.3075	3.7840	3.9652	1.7635	5.0779	2.4852	4.2551	2.4810		4.5616
H16	2.3603	3.4873	2.1716	4.0405	1.0922	3.6959	4.3075	3.7840	1.7635	3.9652	2.4852	5.0779	2.4810	4.2551	4.5616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.602	S1	C5	H9	109.013
S1	C5	H16	105.713	S1	C6	C4	112.602
S1	C6	H10	109.013	S1	C6	H15	105.713
C2	C3	C5	112.538	C2	C3	H11	109.610
C2	C3	H13	109.655	C2	C4	C6	112.538
C2	C4	H12	109.610	C2	C4	H14	109.655
C3	C2	C4	112.944	C3	C2	H7	109.589
C3	C2	H8	109.065	C3	C5	H9	110.597
C3	C5	H16	111.253	C4	C2	H7	109.589
C4	C2	H8	109.065	C4	C6	H10	110.597
C4	C6	H15	111.253	C5	S1	C6	97.509
C5	C3	H11	108.857	C5	C3	H13	108.917
C6	C4	H12	108.857	C6	C4	H14	108.917
H7	C2	H8	106.375	H9	C5	H16	107.419
H10	C6	H15	107.419	H11	C3	H13	107.110
H12	C4	H14	107.110

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

using model chemistry: B1B95/6-31G**

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	0.090
2	C	-0.219
3	C	-0.221
4	C	-0.221
5	C	-0.382
6	C	-0.382
7	H	0.120
8	H	0.111
9	H	0.145
10	H	0.145
11	H	0.120
12	H	0.120
13	H	0.132
14	H	0.132
15	H	0.155
16	H	0.155

	x	y	z	Total
	1.297	1.398	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	8.887	0.956	0.000
y	0.956	10.025	0.000
z	0.000	0.000	10.843

<r²>	195.459
(<r²>)^1/2	13.981

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

using model chemistry: B1B95/6-31G**

States and conformations

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