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	hartrees
Energy at 0K	-591.726301
Energy at 298.15K	-591.738682
Nuclear repulsion energy	310.934837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2993	36.79
2	A	3107	2981	19.71
3	A	3090	2965	28.76
4	A	3055	2931	14.04
5	A	3049	2926	21.53
6	A	3040	2917	15.02
7	A	1542	1480	9.76
8	A	1533	1471	14.94
9	A	1517	1456	14.76
10	A	1404	1347	0.08
11	A	1376	1320	2.34
12	A	1296	1243	1.99
13	A	1279	1227	3.75
14	A	1104	1059	2.05
15	A	1038	996	1.14
16	A	999	958	12.33
17	A	856	821	5.56
18	A	820	787	2.76
19	A	662	635	4.05
20	A	510	490	1.14
21	A	367	352	0.71
22	A	348	333	0.02
23	A	187	179	1.95
24	A	3119	2993	4.04
25	A	3101	2975	16.46
26	A	3056	2932	29.22
27	A	3049	2925	23.20
28	A	1524	1462	5.43
29	A	1514	1452	5.70
30	A	1410	1353	1.24
31	A	1400	1343	0.07
32	A	1338	1284	12.64
33	A	1328	1274	0.79
34	A	1201	1152	0.02
35	A	1153	1106	1.84
36	A	1092	1047	0.20
37	A	948	909	0.15
38	A	926	889	7.51
39	A	814	781	0.00
40	A	692	664	0.10
41	A	410	393	0.33
42	A	242	233	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.513	0.000
C2	0.063	-1.728	0.000
C3	0.398	-0.940	1.281
C4	0.398	-0.940	-1.281
C5	-0.397	0.373	1.370
C6	-0.397	0.373	-1.370
H7	0.619	-2.675	0.000
H8	-1.009	-1.976	0.000
H9	-1.476	0.164	1.368
H10	-1.476	0.164	-1.368
H11	0.163	-1.557	2.161
H12	0.163	-1.557	-2.161
H13	1.471	-0.711	1.304
H14	1.471	-0.711	-1.304
H15	-0.156	0.913	-2.293
H16	-0.156	0.913	2.293

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2414	2.7964	2.7964	1.8257	1.8257	4.2334	3.6320	2.4228	2.4228	3.7578	3.7578	2.9686	2.9686	2.3755	2.3755
C2	3.2414		1.5407	1.5407	2.5498	2.5498	1.0980	1.1005	2.7963	2.7963	2.1699	2.1699	2.1715	2.1715	3.5038	3.5038
C3	2.7964	1.5407		2.5629	1.5380	3.0636	2.1678	2.1664	2.1765	3.4280	1.0994	3.5050	1.0978	2.8087	4.0641	2.1826
C4	2.7964	1.5407	2.5629		3.0636	1.5380	2.1678	2.1664	3.4280	2.1765	3.5050	1.0994	2.8087	1.0978	2.1826	4.0641
C5	1.8257	2.5498	1.5380	3.0636		2.7392	3.4926	2.7871	1.0983	2.9500	2.1598	4.0624	2.1615	3.4373	3.7099	1.0963
C6	1.8257	2.5498	3.0636	1.5380	2.7392		3.4926	2.7871	2.9500	1.0983	4.0624	2.1598	3.4373	2.1615	1.0963	3.7099
H7	4.2334	1.0980	2.1678	2.1678	3.4926	3.4926		1.7711	3.7839	3.7839	2.4753	2.4753	2.5066	2.5066	4.3276	4.3276
H8	3.6320	1.1005	2.1664	2.1664	2.7871	2.7871	1.7711		2.5827	2.5827	2.4935	2.4935	3.0741	3.0741	3.7853	3.7853
H9	2.4228	2.7963	2.1765	3.4280	1.0983	2.9500	3.7839	2.5827		2.7368	2.5048	4.2546	3.0748	4.0732	3.9632	1.7764
H10	2.4228	2.7963	3.4280	2.1765	2.9500	1.0983	3.7839	2.5827	2.7368		4.2546	2.5048	4.0732	3.0748	1.7764	3.9632
H11	3.7578	2.1699	1.0994	3.5050	2.1598	4.0624	2.4753	2.4935	2.5048	4.2546		4.3218	1.7780	3.7989	5.1027	2.4935
H12	3.7578	2.1699	3.5050	1.0994	4.0624	2.1598	2.4753	2.4935	4.2546	2.5048	4.3218		3.7989	1.7780	2.4935	5.1027
H13	2.9686	2.1715	1.0978	2.8087	2.1615	3.4373	2.5066	3.0741	3.0748	4.0732	1.7780	3.7989		2.6078	4.2689	2.5028
H14	2.9686	2.1715	2.8087	1.0978	3.4373	2.1615	2.5066	3.0741	4.0732	3.0748	3.7989	1.7780	2.6078		2.5028	4.2689
H15	2.3755	3.5038	4.0641	2.1826	3.7099	1.0963	4.3276	3.7853	3.9632	1.7764	5.1027	2.4935	4.2689	2.5028		4.5860
H16	2.3755	3.5038	2.1826	4.0641	1.0963	3.7099	4.3276	3.7853	1.7764	3.9632	2.4935	5.1027	2.5028	4.2689	4.5860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.192	S1	C5	H9	109.374
S1	C5	H16	106.068	S1	C6	C4	112.192
S1	C6	H10	109.374	S1	C6	H15	106.068
C2	C3	C5	111.825	C2	C3	H11	109.411
C2	C3	H13	109.632	C2	C4	C6	111.825
C2	C4	H12	109.411	C2	C4	H14	109.632
C3	C2	C4	112.549	C3	C2	H7	109.330
C3	C2	H8	109.077	C3	C5	H9	110.181
C3	C5	H16	110.782	C4	C2	H7	109.330
C4	C2	H8	109.077	C4	C6	H10	110.181
C4	C6	H15	110.782	C5	S1	C6	97.209
C5	C3	H11	108.814	C5	C3	H13	109.036
C6	C4	H12	108.814	C6	C4	H14	109.036
H7	C2	H8	107.341	H9	C5	H16	108.086
H10	C6	H15	108.086	H11	C3	H13	108.040
H12	C4	H14	108.040

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

using model chemistry: B3PW91/3-21G*

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
1	S	0.178
2	C	-0.412
3	C	-0.428
4	C	-0.428
5	C	-0.590
6	C	-0.590
7	H	0.218
8	H	0.207
9	H	0.232
10	H	0.232
11	H	0.219
12	H	0.219
13	H	0.227
14	H	0.227
15	H	0.244
16	H	0.244

	x	y	z	Total
	-0.420	-1.889	0.000	1.935
CHELPG
AIM
ESP

<r²>	197.199
(<r²>)^1/2	14.043

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

using model chemistry: B3PW91/3-21G*

States and conformations

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