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	hartrees
Energy at 0K	-594.597614
Energy at 298.15K	-594.609651
HF Energy	-594.597614
Nuclear repulsion energy	307.133388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	3003	27.26
2	A'	2999	2974	80.09
3	A'	2984	2960	47.79
4	A'	2963	2939	22.43
5	A'	2946	2922	26.15
6	A'	2935	2911	17.50
7	A'	1486	1473	1.26
8	A'	1472	1460	6.72
9	A'	1459	1448	4.71
10	A'	1358	1347	4.60
11	A'	1316	1306	10.65
12	A'	1239	1229	3.46
13	A'	1218	1208	6.25
14	A'	1060	1051	2.77
15	A'	993	985	1.08
16	A'	958	950	6.85
17	A'	822	815	3.49
18	A'	790	783	1.49
19	A'	610	605	4.49
20	A'	488	484	0.81
21	A'	345	342	0.71
22	A'	333	330	0.09
23	A'	166	165	1.90
24	A"	3028	3004	16.84
25	A"	2991	2967	17.98
26	A"	2964	2940	22.96
27	A"	2946	2922	56.26
28	A"	1465	1454	1.26
29	A"	1455	1444	0.43
30	A"	1361	1350	1.03
31	A"	1348	1337	1.10
32	A"	1275	1265	26.36
33	A"	1264	1254	0.62
34	A"	1140	1130	0.18
35	A"	1080	1071	0.81
36	A"	1051	1043	0.01
37	A"	913	905	0.07
38	A"	889	882	3.96
39	A"	780	774	0.08
40	A"	642	637	1.12
41	A"	389	386	0.14
42	A"	225	223	0.54

Atom	x (Å)	y (Å)	z (Å)
S1	-0.752	-1.338	0.000
C2	0.812	1.547	0.000
C3	0.139	1.025	1.295
C4	0.139	1.025	-1.295
C5	0.139	-0.518	1.396
C6	0.139	-0.518	-1.396
H7	0.801	2.651	0.000
H8	1.878	1.248	0.000
H9	1.176	-0.899	1.441
H10	1.176	-0.899	-1.441
H11	0.666	1.438	2.176
H12	0.666	1.438	-2.176
H13	-0.902	1.388	1.344
H14	-0.902	1.388	-1.344
H15	-0.371	-0.853	-2.313
H16	-0.371	-0.853	2.313

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2817	2.8385	2.8385	1.8489	1.8489	4.2806	3.6886	2.4463	2.4463	3.8016	3.8016	3.0430	3.0430	2.3940	2.3940
C2	3.2817		1.5499	1.5499	2.5814	2.5814	1.1041	1.1072	2.8613	2.8613	2.1833	2.1833	2.1840	2.1840	3.5369	3.5369
C3	2.8385	1.5499		2.5904	1.5458	3.1023	2.1813	2.1794	2.1896	3.5011	1.1060	3.5348	1.1042	2.8604	4.0998	2.1964
C4	2.8385	1.5499	2.5904		3.1023	1.5458	2.1813	2.1794	3.5011	2.1896	3.5348	1.1060	2.8604	1.1042	2.1964	4.0998
C5	1.8489	2.5814	1.5458	3.1023		2.7929	3.5250	2.8443	1.1048	3.0442	2.1699	4.1063	2.1721	3.4964	3.7596	1.1016
C6	1.8489	2.5814	3.1023	1.5458	2.7929		3.5250	2.8443	3.0442	1.1048	4.1063	2.1699	3.4964	2.1721	1.1016	3.7596
H7	4.2806	1.1041	2.1813	2.1813	3.5250	3.5250		1.7688	3.8488	3.8488	2.4945	2.4945	2.5103	2.5103	4.3591	4.3591
H8	3.6886	1.1072	2.1794	2.1794	2.8443	2.8443	1.7688		2.6788	2.6788	2.4977	2.4977	3.0913	3.0913	3.8501	3.8501
H9	2.4463	2.8613	2.1896	3.5011	1.1048	3.0442	3.8488	2.6788		2.8812	2.5018	4.3354	3.0909	4.1591	4.0601	1.7762
H10	2.4463	2.8613	3.5011	2.1896	3.0442	1.1048	3.8488	2.6788	2.8812		4.3354	2.5018	4.1591	3.0909	1.7762	4.0601
H11	3.8016	2.1833	1.1060	3.5348	2.1699	4.1063	2.4945	2.4977	2.5018	4.3354		4.3513	1.7760	3.8536	5.1453	2.5187
H12	3.8016	2.1833	3.5348	1.1060	4.1063	2.1699	2.4945	2.4977	4.3354	2.5018	4.3513		3.8536	1.7760	2.5187	5.1453
H13	3.0430	2.1840	1.1042	2.8604	2.1721	3.4964	2.5103	3.0913	3.0909	4.1591	1.7760	3.8536		2.6878	4.3219	2.4988
H14	3.0430	2.1840	2.8604	1.1042	3.4964	2.1721	2.5103	3.0913	4.1591	3.0909	3.8536	1.7760	2.6878		2.4988	4.3219
H15	2.3940	3.5369	4.0998	2.1964	3.7596	1.1016	4.3591	3.8501	4.0601	1.7762	5.1453	2.5187	4.3219	2.4988		4.6263
H16	2.3940	3.5369	2.1964	4.0998	1.1016	3.7596	4.3591	3.8501	1.7762	4.0601	2.5187	5.1453	2.4988	4.3219	4.6263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	113.171	S1	C5	H9	109.226
S1	C5	H16	105.657	S1	C6	C4	113.171
S1	C6	H10	109.226	S1	C6	H15	105.657
C2	C3	C5	113.000	C2	C3	H11	109.444
C2	C3	H13	109.609	C2	C4	C6	113.000
C2	C4	H12	109.444	C2	C4	H14	109.609
C3	C2	C4	113.372	C3	C2	H7	109.405
C3	C2	H8	109.084	C3	C5	H9	110.287
C3	C5	H16	111.014	C4	C2	H7	109.405
C4	C2	H8	109.084	C4	C6	H10	110.287
C4	C6	H15	111.014	C5	S1	C6	98.100
C5	C3	H11	108.693	C5	C3	H13	108.966
C6	C4	H12	108.693	C6	C4	H14	108.966
H7	C2	H8	106.243	H9	C5	H16	107.226
H10	C6	H15	107.226	H11	C3	H13	106.944
H12	C4	H14	106.944

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

using model chemistry: BLYP/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	0.053
2	C	-0.220
3	C	-0.215
4	C	-0.215
5	C	-0.369
6	C	-0.369
7	H	0.119
8	H	0.112
9	H	0.147
10	H	0.147
11	H	0.118
12	H	0.118
13	H	0.132
14	H	0.132
15	H	0.154
16	H	0.154

	x	y	z	Total
	1.259	1.419	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	9.014	1.066	0.000
y	1.066	10.342	0.000
z	0.000	0.000	11.197

<r²>	202.111
(<r²>)^1/2	14.217

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

using model chemistry: BLYP/6-31G*

States and conformations

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