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	hartrees
Energy at 0K	-594.624659
Energy at 298.15K	-594.636800
HF Energy	-594.624659
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	2998	30.53
2	A'	3033	2973	76.06
3	A'	3018	2959	50.14
4	A'	2985	2926	29.19
5	A'	2975	2917	33.76
6	A'	2963	2905	20.84
7	A'	1494	1465	1.71
8	A'	1480	1451	8.52
9	A'	1467	1439	6.08
10	A'	1370	1343	2.74
11	A'	1330	1304	9.49
12	A'	1255	1230	1.98
13	A'	1233	1209	7.17
14	A'	1073	1052	2.78
15	A'	1011	991	0.93
16	A'	970	951	7.55
17	A'	830	814	3.77
18	A'	807	791	1.58
19	A'	633	620	4.47
20	A'	495	486	0.72
21	A'	354	347	0.68
22	A'	340	333	0.12
23	A'	169	166	1.91
24	A"	3058	2999	19.13
25	A"	3025	2965	21.05
26	A"	2985	2927	30.02
27	A"	2975	2916	56.90
28	A"	1473	1444	2.02
29	A"	1463	1434	0.53
30	A"	1374	1347	0.58
31	A"	1357	1331	0.84
32	A"	1288	1263	22.94
33	A"	1278	1253	1.53
34	A"	1154	1131	0.10
35	A"	1093	1071	0.86
36	A"	1072	1051	0.05
37	A"	928	910	0.03
38	A"	901	883	4.22
39	A"	791	775	0.09
40	A"	663	650	0.82
41	A"	396	388	0.18
42	A"	229	224	0.55

Atom	x (Å)	y (Å)	z (Å)
S1	-0.767	-1.317	0.000
C2	0.822	1.525	0.000
C3	0.144	1.015	1.283
C4	0.144	1.015	-1.283
C5	0.144	-0.516	1.382
C6	0.144	-0.516	-1.382
H7	0.828	2.626	0.000
H8	1.879	1.205	0.000
H9	1.176	-0.900	1.400
H10	1.176	-0.900	-1.400
H11	0.666	1.425	2.164
H12	0.666	1.425	-2.164
H13	-0.896	1.377	1.321
H14	-0.896	1.377	-1.321
H15	-0.354	-0.854	-2.302
H16	-0.354	-0.854	2.302

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2560	2.8128	2.8128	1.8392	1.8392	4.2533	3.6557	2.4314	2.4314	3.7756	3.7756	3.0027	3.0027	2.3837	2.3837
C2	3.2560		1.5383	1.5383	2.5564	2.5564	1.1011	1.1046	2.8228	2.8228	2.1719	2.1719	2.1725	2.1725	3.5131	3.5131
C3	2.8128	1.5383		2.5659	1.5336	3.0734	2.1703	2.1667	2.1789	3.4545	1.1032	3.5103	1.1015	2.8274	4.0731	2.1861
C4	2.8128	1.5383	2.5659		3.0734	1.5336	2.1703	2.1667	3.4545	2.1789	3.5103	1.1032	2.8274	1.1015	2.1861	4.0731
C5	1.8392	2.5564	1.5336	3.0734		2.7648	3.4999	2.8079	1.1022	2.9929	2.1565	4.0763	2.1598	3.4599	3.7329	1.0988
C6	1.8392	2.5564	3.0734	1.5336	2.7648		3.4999	2.8079	2.9929	1.1022	4.0763	2.1565	3.4599	2.1598	1.0988	3.7329
H7	4.2533	1.1011	2.1703	2.1703	3.4999	3.4999		1.7678	3.8102	3.8102	2.4801	2.4801	2.5057	2.5057	4.3368	4.3368
H8	3.6557	1.1046	2.1667	2.1667	2.8079	2.8079	1.7678		2.6244	2.6244	2.4909	2.4909	3.0786	3.0786	3.8114	3.8114
H9	2.4314	2.8228	2.1789	3.4545	1.1022	2.9929	3.8102	2.6244		2.8005	2.5006	4.2864	3.0797	4.1092	4.0060	1.7767
H10	2.4314	2.8228	3.4545	2.1789	2.9929	1.1022	3.8102	2.6244	2.8005		4.2864	2.5006	4.1092	3.0797	1.7767	4.0060
H11	3.7756	2.1719	1.1032	3.5103	2.1565	4.0763	2.4801	2.4909	2.5006	4.2864		4.3280	1.7751	3.8194	5.1165	2.5012
H12	3.7756	2.1719	3.5103	1.1032	4.0763	2.1565	2.4801	2.4909	4.2864	2.5006	4.3280		3.8194	1.7751	2.5012	5.1165
H13	3.0027	2.1725	1.1015	2.8274	2.1598	3.4599	2.5057	3.0786	3.0797	4.1092	1.7751	3.8194		2.6426	4.2891	2.4963
H14	3.0027	2.1725	2.8274	1.1015	3.4599	2.1598	2.5057	3.0786	4.1092	3.0797	3.8194	1.7751	2.6426		2.4963	4.2891
H15	2.3837	3.5131	4.0731	2.1861	3.7329	1.0988	4.3368	3.8114	4.0060	1.7767	5.1165	2.5012	4.2891	2.4963		4.6032
H16	2.3837	3.5131	2.1861	4.0731	1.0988	3.7329	4.3368	3.8114	1.7767	4.0060	2.5012	5.1165	2.4963	4.2891	4.6032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.899	S1	C5	H9	108.902
S1	C5	H16	106.006	S1	C6	C4	112.899
S1	C6	H10	108.902	S1	C6	H15	106.006
C2	C3	C5	112.754	C2	C3	H11	109.540
C2	C3	H13	109.591	C2	C4	C6	112.754
C2	C4	H12	109.540	C2	C4	H14	109.591
C3	C2	C4	113.115	C3	C2	H7	109.537
C3	C2	H8	109.014	C3	C5	H9	110.247
C3	C5	H16	111.164	C4	C2	H7	109.537
C4	C2	H8	109.014	C4	C6	H10	110.247
C4	C6	H15	111.164	C5	S1	C6	97.743
C5	C3	H11	108.791	C5	C3	H13	108.904
C6	C4	H12	108.791	C6	C4	H14	108.904
H7	C2	H8	106.399	H9	C5	H16	107.388
H10	C6	H15	107.388	H11	C3	H13	107.097
H12	C4	H14	107.097

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

using model chemistry: B97D3/6-31G*

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	0.071
2	C	-0.265
3	C	-0.263
4	C	-0.263
5	C	-0.418
6	C	-0.418
7	H	0.143
8	H	0.134
9	H	0.167
10	H	0.167
11	H	0.142
12	H	0.142
13	H	0.154
14	H	0.154
15	H	0.177
16	H	0.177

	x	y	z	Total
	1.290	1.418	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	8.978	1.030	0.000
y	1.030	10.215	0.000
z	0.000	0.000	11.036

<r²>	198.657
(<r²>)^1/2	14.095

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

using model chemistry: B97D3/6-31G*

States and conformations

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