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	hartrees
Energy at 0K	-590.167097
Energy at 298.15K	-590.179428
HF Energy	-589.653467
Nuclear repulsion energy	305.973792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3031	15.60
2	A	3136	2993	40.84
3	A	3116	2974	18.41
4	A	3109	2967	12.54
5	A	3075	2935	17.59
6	A	3066	2927	11.96
7	A	1584	1512	6.34
8	A	1578	1506	9.68
9	A	1556	1486	10.90
10	A	1437	1372	0.17
11	A	1398	1335	4.52
12	A	1313	1253	3.67
13	A	1288	1230	2.16
14	A	1114	1064	1.02
15	A	1048	1000	2.29
16	A	1000	955	10.04
17	A	865	826	5.29
18	A	806	769	1.77
19	A	618	590	3.47
20	A	511	488	0.86
21	A	364	347	0.42
22	A	336	320	0.16
23	A	172	164	1.87
24	A	3176	3032	4.74
25	A	3130	2988	12.54
26	A	3111	2969	11.12
27	A	3073	2933	30.48
28	A	1569	1498	2.53
29	A	1552	1481	1.36
30	A	1440	1374	0.61
31	A	1431	1366	0.08
32	A	1358	1297	21.17
33	A	1347	1286	0.10
34	A	1218	1162	0.00
35	A	1162	1110	1.84
36	A	1090	1040	0.10
37	A	958	915	0.34
38	A	930	887	6.76
39	A	819	782	0.05
40	A	648	618	1.34
41	A	404	386	0.25
42	A	241	230	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.560	0.000
C2	0.072	-1.743	0.000
C3	0.405	-0.954	1.294
C4	0.405	-0.954	-1.294
C5	-0.412	0.346	1.412
C6	-0.412	0.346	-1.412
H7	0.634	-2.686	0.000
H8	-0.998	-1.996	0.000
H9	-1.486	0.139	1.380
H10	-1.486	0.139	-1.380
H11	0.191	-1.586	2.166
H12	0.191	-1.586	-2.166
H13	1.474	-0.709	1.305
H14	1.474	-0.709	-1.305
H15	-0.174	0.887	-2.332
H16	-0.174	0.887	2.332

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.3044	2.8561	2.8561	1.9073	1.9073	4.2932	3.6933	2.4763	2.4763	3.8248	3.8248	3.0040	3.0040	2.4331	2.4331
C2	3.3044		1.5516	1.5516	2.5677	2.5677	1.0974	1.0993	2.8067	2.8067	2.1753	2.1753	2.1765	2.1765	3.5235	3.5235
C3	2.8561	1.5516		2.5871	1.5395	3.1106	2.1739	2.1741	2.1856	3.4525	1.0989	3.5237	1.0966	2.8203	4.1066	2.1910
C4	2.8561	1.5516	2.5871		3.1106	1.5395	2.1739	2.1741	3.4525	2.1856	3.5237	1.0989	2.8203	1.0966	2.1910	4.1066
C5	1.9073	2.5677	1.5395	3.1106		2.8239	3.5042	2.7965	1.0942	2.9990	2.1598	4.1110	2.1631	3.4711	3.7899	1.0930
C6	1.9073	2.5677	3.1106	1.5395	2.8239		3.5042	2.7965	2.9990	1.0942	4.1110	2.1598	3.4711	2.1631	1.0930	3.7899
H7	4.2932	1.0974	2.1739	2.1739	3.5042	3.5042		1.7720	3.7923	3.7923	2.4697	2.4697	2.5130	2.5130	4.3421	4.3421
H8	3.6933	1.0993	2.1741	2.1741	2.7965	2.7965	1.7720		2.5889	2.5889	2.5046	2.5046	3.0768	3.0768	3.7979	3.7979
H9	2.4763	2.8067	2.1856	3.4525	1.0942	2.9990	3.7923	2.5889		2.7610	2.5307	4.2857	3.0795	4.0852	4.0073	1.7843
H10	2.4763	2.8067	3.4525	2.1856	2.9990	1.0942	3.7923	2.5889	2.7610		4.2857	2.5307	4.0852	3.0795	1.7843	4.0073
H11	3.8248	2.1753	1.0989	3.5237	2.1598	4.1110	2.4697	2.5046	2.5307	4.2857		4.3327	1.7771	3.8033	5.1458	2.5052
H12	3.8248	2.1753	3.5237	1.0989	4.1110	2.1598	2.4697	2.5046	4.2857	2.5307	4.3327		3.8033	1.7771	2.5052	5.1458
H13	3.0040	2.1765	1.0966	2.8203	2.1631	3.4711	2.5130	3.0768	3.0795	4.0852	1.7771	3.8033		2.6097	4.2994	2.5131
H14	3.0040	2.1765	2.8203	1.0966	3.4711	2.1631	2.5130	3.0768	4.0852	3.0795	3.8033	1.7771	2.6097		2.5131	4.2994
H15	2.4331	3.5235	4.1066	2.1910	3.7899	1.0930	4.3421	3.7979	4.0073	1.7843	5.1458	2.5052	4.2994	2.5131		4.6631
H16	2.4331	3.5235	2.1910	4.1066	1.0930	3.7899	4.3421	3.7979	1.7843	4.0073	2.5052	5.1458	2.5131	4.2994	4.6631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	111.474	S1	C5	H9	108.106
S1	C5	H16	105.119	S1	C6	C4	111.474
S1	C6	H10	108.106	S1	C6	H15	105.119
C2	C3	C5	112.335	C2	C3	H11	109.116
C2	C3	H13	109.342	C2	C4	C6	112.335
C2	C4	H12	109.116	C2	C4	H14	109.342
C3	C2	C4	112.958	C3	C2	H7	109.100
C3	C2	H8	108.999	C3	C5	H9	111.041
C3	C5	H16	111.543	C4	C2	H7	109.100
C4	C2	H8	108.999	C4	C6	H10	111.041
C4	C6	H15	111.543	C5	S1	C6	95.516
C5	C3	H11	108.739	C5	C3	H13	109.131
C6	C4	H12	108.739	C6	C4	H14	109.131
H7	C2	H8	107.542	H9	C5	H16	109.333
H10	C6	H15	109.333	H11	C3	H13	108.083
H12	C4	H14	108.083

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

using model chemistry: MP2/3-21G

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	ESP
1	S	0.227	-0.244
2	C	-0.360	-0.051
3	C	-0.368	0.020
4	C	-0.368	0.020
5	C	-0.580	-0.239
6	C	-0.580	-0.239
7	H	0.193	0.016
8	H	0.180	0.053
9	H	0.211	0.121
10	H	0.211	0.121
11	H	0.195	0.009
12	H	0.195	0.009
13	H	0.201	0.046
14	H	0.201	0.046
15	H	0.222	0.156
16	H	0.222	0.156

	x	y	z	Total
	-0.433	-2.083	0.000	2.128
CHELPG
AIM
ESP	-0.509	-2.065	0.000	2.127

	x	y	z
x	9.540	0.010	-0.562
y	0.010	10.195	-0.117
z	-0.562	-0.117	7.621

<r²>	203.720
(<r²>)^1/2	14.273

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

using model chemistry: MP2/3-21G

States and conformations

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