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	hartrees
Energy at 0K	-594.676728
Energy at 298.15K	-594.689000
Nuclear repulsion energy	311.145755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3005	20.58
2	A	3089	2979	56.29
3	A	3077	2968	43.35
4	A	3039	2931	22.42
5	A	3031	2923	26.17
6	A	3020	2913	21.31
7	A	1470	1418	2.85
8	A	1455	1403	11.69
9	A	1439	1388	8.15
10	A	1367	1319	0.44
11	A	1318	1272	3.38
12	A	1254	1209	1.00
13	A	1227	1183	5.13
14	A	1070	1032	1.58
15	A	1034	998	0.65
16	A	972	937	7.34
17	A	832	803	4.30
18	A	823	794	0.67
19	A	661	638	3.71
20	A	493	475	0.72
21	A	354	342	0.62
22	A	340	328	0.05
23	A	174	168	1.83
24	A	3116	3006	10.17
25	A	3081	2972	20.57
26	A	3040	2933	20.86
27	A	3031	2923	50.27
28	A	1448	1397	4.70
29	A	1435	1384	1.31
30	A	1374	1325	0.01
31	A	1352	1304	0.05
32	A	1278	1233	6.79
33	A	1274	1229	11.98
34	A	1154	1113	0.17
35	A	1105	1066	0.12
36	A	1081	1042	0.68
37	A	947	914	1.16
38	A	901	869	3.19
39	A	789	761	0.12
40	A	692	667	0.46
41	A	399	385	0.15
42	A	232	223	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.756	-1.310	0.000
C2	0.810	1.520	0.000
C3	0.142	1.008	1.278
C4	0.142	1.008	-1.278
C5	0.142	-0.514	1.379
C6	0.142	-0.514	-1.379
H7	0.802	2.620	0.000
H8	1.871	1.219	0.000
H9	1.171	-0.904	1.406
H10	1.171	-0.904	-1.406
H11	0.668	1.419	2.155
H12	0.668	1.419	-2.155
H13	-0.896	1.370	1.326
H14	-0.896	1.370	-1.326
H15	-0.365	-0.851	-2.292
H16	-0.365	-0.851	2.292

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2349	2.7956	2.7956	1.8282	1.8282	4.2279	3.6468	2.4205	2.4205	3.7578	3.7578	2.9935	2.9935	2.3700	2.3700
C2	3.2349		1.5301	1.5301	2.5462	2.5462	1.0999	1.1035	2.8259	2.8259	2.1617	2.1617	2.1657	2.1657	3.5011	3.5011
C3	2.7956	1.5301		2.5559	1.5251	3.0616	2.1602	2.1603	2.1754	3.4526	1.1019	3.4969	1.1008	2.8264	4.0570	2.1777
C4	2.7956	1.5301	2.5559		3.0616	1.5251	2.1602	2.1603	3.4526	2.1754	3.4969	1.1019	2.8264	1.1008	2.1777	4.0570
C5	1.8282	2.5462	1.5251	3.0616		2.7573	3.4866	2.8091	1.1011	2.9945	2.1481	4.0616	2.1517	3.4555	3.7209	1.0981
C6	1.8282	2.5462	3.0616	1.5251	2.7573		3.4866	2.8091	2.9945	1.1011	4.0616	2.1481	3.4555	2.1517	1.0981	3.7209
H7	4.2279	1.0999	2.1602	2.1602	3.4866	3.4866		1.7630	3.8124	3.8124	2.4704	2.4704	2.4905	2.4905	4.3202	4.3202
H8	3.6468	1.1035	2.1603	2.1603	2.8091	2.8091	1.7630		2.6406	2.6406	2.4759	2.4759	3.0723	3.0723	3.8131	3.8131
H9	2.4205	2.8259	2.1754	3.4526	1.1011	2.9945	3.8124	2.6406		2.8124	2.4921	4.2814	3.0747	4.1122	4.0052	1.7747
H10	2.4205	2.8259	3.4526	2.1754	2.9945	1.1011	3.8124	2.6406	2.8124		4.2814	2.4921	4.1122	3.0747	1.7747	4.0052
H11	3.7578	2.1617	1.1019	3.4969	2.1481	4.0616	2.4704	2.4759	2.4921	4.2814		4.3094	1.7711	3.8161	5.0985	2.4981
H12	3.7578	2.1617	3.4969	1.1019	4.0616	2.1481	2.4704	2.4759	4.2814	2.4921	4.3094		3.8161	1.7711	2.4981	5.0985
H13	2.9935	2.1657	1.1008	2.8264	2.1517	3.4555	2.4905	3.0723	3.0747	4.1122	1.7711	3.8161		2.6513	4.2782	2.4797
H14	2.9935	2.1657	2.8264	1.1008	3.4555	2.1517	2.4905	3.0723	4.1122	3.0747	3.8161	1.7711	2.6513		2.4797	4.2782
H15	2.3700	3.5011	4.0570	2.1777	3.7209	1.0981	4.3202	3.8131	4.0052	1.7747	5.0985	2.4981	4.2782	2.4797		4.5840
H16	2.3700	3.5011	2.1777	4.0570	1.0981	3.7209	4.3202	3.8131	1.7747	4.0052	2.4981	5.0985	2.4797	4.2782	4.5840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.643	S1	C5	H9	108.894
S1	C5	H16	105.437	S1	C6	C4	112.643
S1	C6	H10	108.894	S1	C6	H15	105.437
C2	C3	C5	112.903	C2	C3	H11	109.359
C2	C3	H13	109.734	C2	C4	C6	112.903
C2	C4	H12	109.359	C2	C4	H14	109.734
C3	C2	C4	113.281	C3	C2	H7	109.361
C3	C2	H8	109.155	C3	C5	H9	110.817
C3	C5	H16	111.188	C4	C2	H7	109.361
C4	C2	H8	109.155	C4	C6	H10	110.817
C4	C6	H15	111.188	C5	S1	C6	97.889
C5	C3	H11	108.643	C5	C3	H13	108.982
C6	C4	H12	108.643	C6	C4	H14	108.982
H7	C2	H8	106.290	H9	C5	H16	107.601
H10	C6	H15	107.601	H11	C3	H13	107.046
H12	C4	H14	107.046

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

using model chemistry: B3PW91/aug-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	0.313
2	C	0.483
3	C	0.647
4	C	0.647
5	C	0.166
6	C	0.166
7	H	-0.248
8	H	-0.310
9	H	-0.204
10	H	-0.204
11	H	-0.244
12	H	-0.244
13	H	-0.294
14	H	-0.294
15	H	-0.190
16	H	-0.190

	x	y	z	Total
	1.281	1.459	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	10.791	0.962	0.000
y	0.962	12.266	0.000
z	0.000	0.000	12.742

<r²>	197.589
(<r²>)^1/2	14.057

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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