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	hartrees
Energy at 0K	-592.782824
Energy at 298.15K	-592.795523
HF Energy	-592.782824
Nuclear repulsion energy	313.051683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2929	32.78
2	A'	3200	2900	99.56
3	A'	3187	2889	72.23
4	A'	3171	2874	13.83
5	A'	3152	2857	19.03
6	A'	3137	2843	20.56
7	A'	1623	1471	0.66
8	A'	1609	1459	9.51
9	A'	1596	1447	6.32
10	A'	1511	1369	1.33
11	A'	1460	1323	4.52
12	A'	1375	1247	0.64
13	A'	1346	1220	5.19
14	A'	1175	1065	2.04
15	A'	1091	989	1.17
16	A'	1061	962	7.59
17	A'	905	820	2.18
18	A'	866	785	1.51
19	A'	707	641	4.00
20	A'	542	491	0.54
21	A'	382	347	0.54
22	A'	371	336	0.03
23	A'	191	173	2.27
24	A"	3231	2929	21.37
25	A"	3192	2893	43.51
26	A"	3171	2874	18.40
27	A"	3153	2857	57.22
28	A"	1605	1455	2.30
29	A"	1592	1443	0.30
30	A"	1514	1373	0.14
31	A"	1493	1353	0.05
32	A"	1423	1290	19.57
33	A"	1392	1262	2.60
34	A"	1263	1145	0.02
35	A"	1187	1076	0.36
36	A"	1156	1048	0.00
37	A"	1004	910	0.03
38	A"	985	893	3.64
39	A"	863	782	0.15
40	A"	748	678	1.20
41	A"	430	390	0.15
42	A"	252	228	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.735	-1.307	0.000
C2	0.801	1.518	0.000
C3	0.134	1.007	1.277
C4	0.134	1.007	-1.277
C5	0.134	-0.514	1.377
C6	0.134	-0.514	-1.377
H7	0.794	2.602	0.000
H8	1.847	1.220	0.000
H9	1.149	-0.892	1.407
H10	1.149	-0.892	-1.407
H11	0.649	1.415	2.141
H12	0.649	1.415	-2.141
H13	-0.889	1.364	1.321
H14	-0.889	1.364	-1.321
H15	-0.360	-0.845	-2.280
H16	-0.360	-0.845	2.280

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2160	2.7824	2.7824	1.8117	1.8117	4.1977	3.6130	2.3881	2.3881	3.7298	3.7298	2.9840	2.9840	2.3568	2.3568
C2	3.2160		1.5284	1.5284	2.5437	2.5437	1.0840	1.0873	2.8123	2.8123	2.1493	2.1493	2.1500	2.1500	3.4828	3.4828
C3	2.7824	1.5284		2.5535	1.5243	3.0590	2.1470	2.1467	2.1569	3.4408	1.0858	3.4807	1.0842	2.8143	4.0405	2.1633
C4	2.7824	1.5284	2.5535		3.0590	1.5243	2.1470	2.1467	3.4408	2.1569	3.4807	1.0858	2.8143	1.0842	2.1633	4.0405
C5	1.8117	2.5437	1.5243	3.0590		2.7546	3.4701	2.7993	1.0831	2.9877	2.1376	4.0456	2.1394	3.4428	3.7056	1.0812
C6	1.8117	2.5437	3.0590	1.5243	2.7546		3.4701	2.7993	2.9877	1.0831	4.0456	2.1376	3.4428	2.1394	1.0812	3.7056
H7	4.1977	1.0840	2.1470	2.1470	3.4701	3.4701		1.7373	3.7833	3.7833	2.4527	2.4527	2.4712	2.4712	4.2908	4.2908
H8	3.6130	1.0873	2.1467	2.1467	2.7993	2.7993	1.7373		2.6320	2.6320	2.4614	2.4614	3.0408	3.0408	3.7858	3.7858
H9	2.3881	2.8123	2.1569	3.4408	1.0831	2.9877	3.7833	2.6320		2.8146	2.4719	4.2620	3.0411	4.0845	3.9846	1.7438
H10	2.3881	2.8123	3.4408	2.1569	2.9877	1.0831	3.7833	2.6320	2.8146		4.2620	2.4719	4.0845	3.0411	1.7438	3.9846
H11	3.7298	2.1493	1.0858	3.4807	2.1376	4.0456	2.4527	2.4614	2.4719	4.2620		4.2828	1.7435	3.7884	5.0670	2.4785
H12	3.7298	2.1493	3.4807	1.0858	4.0456	2.1376	2.4527	2.4614	4.2620	2.4719	4.2828		3.7884	1.7435	2.4785	5.0670
H13	2.9840	2.1500	1.0842	2.8143	2.1394	3.4428	2.4712	3.0408	3.0411	4.0845	1.7435	3.7884		2.6413	4.2574	2.4657
H14	2.9840	2.1500	2.8143	1.0842	3.4428	2.1394	2.4712	3.0408	4.0845	3.0411	3.7884	1.7435	2.6413		2.4657	4.2574
H15	2.3568	3.4828	4.0405	2.1633	3.7056	1.0812	4.2908	3.7858	3.9846	1.7438	5.0670	2.4785	4.2574	2.4657		4.5605
H16	2.3568	3.4828	2.1633	4.0405	1.0812	3.7056	4.2908	3.7858	1.7438	3.9846	2.4785	5.0670	2.4657	4.2574	4.5605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.751	S1	C5	H9	108.535
S1	C5	H16	106.353	S1	C6	C4	112.751
S1	C6	H10	108.535	S1	C6	H15	106.353
C2	C3	C5	112.874	C2	C3	H11	109.440
C2	C3	H13	109.586	C2	C4	C6	112.874
C2	C4	H12	109.440	C2	C4	H14	109.586
C3	C2	C4	113.307	C3	C2	H7	109.360
C3	C2	H8	109.145	C3	C5	H9	110.489
C3	C5	H16	111.118	C4	C2	H7	109.360
C4	C2	H8	109.145	C4	C6	H10	110.489
C4	C6	H15	111.118	C5	S1	C6	98.966
C5	C3	H11	108.804	C5	C3	H13	109.036
C6	C4	H12	108.804	C6	C4	H14	109.036
H7	C2	H8	106.283	H9	C5	H16	107.359
H10	C6	H15	107.359	H11	C3	H13	106.921
H12	C4	H14	106.921

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

using model chemistry: HF/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	-0.107
2	C	-0.089
3	C	-0.063
4	C	-0.063
5	C	-0.104
6	C	-0.104
7	H	0.051
8	H	0.035
9	H	0.055
10	H	0.055
11	H	0.049
12	H	0.049
13	H	0.039
14	H	0.039
15	H	0.079
16	H	0.079

	x	y	z	Total
	1.309	1.491	0.000	1.984
CHELPG
AIM
ESP

	x	y	z
x	9.487	0.943	0.000
y	0.943	10.736	0.000
z	0.000	0.000	11.599

<r²>	196.043
(<r²>)^1/2	14.002

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

using model chemistry: HF/Def2TZVPP

States and conformations

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