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	hartrees
Energy at 0K	-594.694785
Energy at 298.15K	-594.707137
HF Energy	-594.694785
Nuclear repulsion energy	311.473926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	2995	17.06
2	A'	3114	2967	56.57
3	A'	3107	2960	49.34
4	A'	3068	2923	22.51
5	A'	3059	2914	27.10
6	A'	3037	2893	29.37
7	A'	1503	1432	1.84
8	A'	1492	1421	17.15
9	A'	1478	1408	9.02
10	A'	1394	1328	0.50
11	A'	1351	1287	4.82
12	A'	1282	1221	0.88
13	A'	1250	1191	6.22
14	A'	1092	1041	2.19
15	A'	1043	993	0.51
16	A'	989	942	9.41
17	A'	841	801	4.99
18	A'	830	791	0.93
19	A'	672	640	3.95
20	A'	506	482	0.51
21	A'	361	344	0.52
22	A'	350	333	0.01
23	A'	175	167	2.05
24	A"	3145	2996	12.69
25	A"	3108	2961	26.71
26	A"	3070	2925	20.45
27	A"	3059	2914	47.66
28	A"	1487	1416	5.95
29	A"	1474	1404	1.44
30	A"	1396	1330	0.07
31	A"	1375	1310	0.02
32	A"	1316	1253	15.51
33	A"	1295	1233	3.15
34	A"	1183	1127	0.03
35	A"	1115	1063	0.44
36	A"	1102	1050	0.30
37	A"	954	909	0.46
38	A"	922	878	4.61
39	A"	807	768	0.14
40	A"	703	670	0.38
41	A"	404	385	0.24
42	A"	233	222	0.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.750	-1.316	0.000
C2	0.810	1.525	0.000
C3	0.138	1.012	1.279
C4	0.138	1.012	-1.279
C5	0.138	-0.514	1.375
C6	0.138	-0.514	-1.375
H7	0.807	2.620	0.000
H8	1.866	1.217	0.000
H9	1.167	-0.895	1.399
H10	1.167	-0.895	-1.399
H11	0.658	1.420	2.154
H12	0.658	1.420	-2.154
H13	-0.896	1.373	1.321
H14	-0.896	1.373	-1.321
H15	-0.356	-0.850	-2.291
H16	-0.356	-0.850	2.291

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2405	2.8000	2.8000	1.8230	1.8230	4.2324	3.6407	2.4100	2.4100	3.7561	3.7561	2.9986	2.9986	2.3708	2.3708
C2	3.2405		1.5327	1.5327	2.5495	2.5495	1.0955	1.0995	2.8179	2.8179	2.1622	2.1622	2.1630	2.1630	3.4994	3.4994
C3	2.8000	1.5327		2.5572	1.5290	3.0614	2.1607	2.1587	2.1697	3.4444	1.0971	3.4959	1.0966	2.8208	4.0560	2.1757
C4	2.8000	1.5327	2.5572		3.0614	1.5290	2.1607	2.1587	3.4444	2.1697	3.4959	1.0971	2.8208	1.0966	2.1757	4.0560
C5	1.8230	2.5495	1.5290	3.0614		2.7509	3.4876	2.8057	1.0966	2.9834	2.1493	4.0585	2.1527	3.4496	3.7148	1.0934
C6	1.8230	2.5495	3.0614	1.5290	2.7509		3.4876	2.8057	2.9834	1.0966	4.0585	2.1493	3.4496	2.1527	1.0934	3.7148
H7	4.2324	1.0955	2.1607	2.1607	3.4876	3.4876		1.7580	3.8007	3.8007	2.4703	2.4703	2.4900	2.4900	4.3174	4.3174
H8	3.6407	1.0995	2.1587	2.1587	2.8057	2.8057	1.7580		2.6282	2.6282	2.4781	2.4781	3.0653	3.0653	3.8020	3.8020
H9	2.4100	2.8179	2.1697	3.4444	1.0966	2.9834	3.8007	2.6282		2.7986	2.4882	4.2719	3.0666	4.0983	3.9924	1.7652
H10	2.4100	2.8179	3.4444	2.1697	2.9834	1.0966	3.8007	2.6282	2.7986		4.2719	2.4882	4.0983	3.0666	1.7652	3.9924
H11	3.7561	2.1622	1.0971	3.4959	2.1493	4.0585	2.4703	2.4781	2.4882	4.2719		4.3085	1.7641	3.8069	5.0933	2.4900
H12	3.7561	2.1622	3.4959	1.0971	4.0585	2.1493	2.4703	2.4781	4.2719	2.4882	4.3085		3.8069	1.7641	2.4900	5.0933
H13	2.9986	2.1630	1.0966	2.8208	2.1527	3.4496	2.4900	3.0653	3.0666	4.0983	1.7641	3.8069		2.6413	4.2748	2.4843
H14	2.9986	2.1630	2.8208	1.0966	3.4496	2.1527	2.4900	3.0653	4.0983	3.0666	3.8069	1.7641	2.6413		2.4843	4.2748
H15	2.3708	3.4994	4.0560	2.1757	3.7148	1.0934	4.3174	3.8020	3.9924	1.7652	5.0933	2.4900	4.2748	2.4843		4.5820
H16	2.3708	3.4994	2.1757	4.0560	1.0934	3.7148	4.3174	3.8020	1.7652	3.9924	2.4900	5.0933	2.4843	4.2748	4.5820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	113.006	S1	C5	H9	108.705
S1	C5	H16	106.048	S1	C6	C4	113.006
S1	C6	H10	108.705	S1	C6	H15	106.048
C2	C3	C5	112.759	C2	C3	H11	109.490
C2	C3	H13	109.588	C2	C4	C6	112.759
C2	C4	H12	109.490	C2	C4	H14	109.588
C3	C2	C4	113.068	C3	C2	H7	109.472
C3	C2	H8	109.088	C3	C5	H9	110.369
C3	C5	H16	111.045	C4	C2	H7	109.472
C4	C2	H8	109.088	C4	C6	H10	110.369
C4	C6	H15	111.045	C5	S1	C6	97.960
C5	C3	H11	108.744	C5	C3	H13	109.036
C6	C4	H12	108.744	C6	C4	H14	109.036
H7	C2	H8	106.436	H9	C5	H16	107.423
H10	C6	H15	107.423	H11	C3	H13	107.058
H12	C4	H14	107.058

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.037
2	C	-0.264
3	C	-0.238
4	C	-0.238
5	C	-0.485
6	C	-0.485
7	H	0.152
8	H	0.150
9	H	0.184
10	H	0.184
11	H	0.152
12	H	0.152
13	H	0.165
14	H	0.165
15	H	0.185
16	H	0.185

	x	y	z	Total
	1.355	1.498	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	10.041	0.770	0.000
y	0.770	11.245	0.000
z	0.000	0.000	11.687

<r²>	197.338
(<r²>)^1/2	14.048

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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