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	hartrees
Energy at 0K	-591.840283
Energy at 298.15K	-591.852628
Nuclear repulsion energy	309.656650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2993	37.01
2	A	3097	2979	29.30
3	A	3078	2962	32.86
4	A	3051	2935	16.48
5	A	3043	2927	19.39
6	A	3033	2918	13.42
7	A	1552	1493	7.07
8	A	1543	1485	11.41
9	A	1528	1469	11.32
10	A	1409	1355	0.21
11	A	1379	1326	3.38
12	A	1296	1247	2.77
13	A	1278	1229	3.36
14	A	1104	1062	1.96
15	A	1028	989	2.52
16	A	994	956	9.41
17	A	857	825	4.50
18	A	807	776	2.43
19	A	643	619	4.21
20	A	512	493	1.03
21	A	365	351	0.65
22	A	347	334	0.02
23	A	184	177	1.88
24	A	3111	2993	6.52
25	A	3090	2972	16.55
26	A	3052	2936	26.88
27	A	3042	2926	29.58
28	A	1534	1476	3.57
29	A	1524	1466	3.66
30	A	1416	1362	0.43
31	A	1404	1350	0.04
32	A	1341	1290	16.19
33	A	1328	1277	0.32
34	A	1201	1155	0.00
35	A	1152	1109	1.62
36	A	1074	1033	0.12
37	A	946	910	1.08
38	A	916	882	5.50
39	A	813	782	0.00
40	A	675	649	0.37
41	A	410	394	0.26
42	A	241	232	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.522	0.000
C2	0.060	-1.735	0.000
C3	0.396	-0.947	1.287
C4	0.396	-0.947	-1.287
C5	-0.395	0.374	1.380
C6	-0.395	0.374	-1.380
H7	0.613	-2.682	0.000
H8	-1.011	-1.981	0.000
H9	-1.472	0.171	1.384
H10	-1.472	0.171	-1.384
H11	0.157	-1.564	2.164
H12	0.157	-1.564	-2.164
H13	1.470	-0.724	1.312
H14	1.470	-0.724	-1.312
H15	-0.146	0.913	-2.300
H16	-0.146	0.913	2.300

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2573	2.8126	2.8126	1.8378	1.8378	4.2483	3.6463	2.4311	2.4311	3.7724	3.7724	2.9878	2.9878	2.3839	2.3839
C2	3.2573		1.5462	1.5462	2.5613	2.5613	1.0969	1.0993	2.8097	2.8097	2.1729	2.1729	2.1750	2.1750	3.5133	3.5133
C3	2.8126	1.5462		2.5746	1.5431	3.0802	2.1710	2.1699	2.1798	3.4465	1.0984	3.5142	1.0965	2.8211	4.0772	2.1862
C4	2.8126	1.5462	2.5746		3.0802	1.5431	2.1710	2.1699	3.4465	2.1798	3.5142	1.0984	2.8211	1.0965	2.1862	4.0772
C5	1.8378	2.5613	1.5431	3.0802		2.7602	3.5017	2.7990	1.0967	2.9738	2.1627	4.0772	2.1652	3.4543	3.7278	1.0948
C6	1.8378	2.5613	3.0802	1.5431	2.7602		3.5017	2.7990	2.9738	1.0967	4.0772	2.1627	3.4543	2.1652	1.0948	3.7278
H7	4.2483	1.0969	2.1710	2.1710	3.5017	3.5017		1.7692	3.7950	3.7950	2.4780	2.4780	2.5075	2.5075	4.3347	4.3347
H8	3.6463	1.0993	2.1699	2.1699	2.7990	2.7990	1.7692		2.5998	2.5998	2.4946	2.4946	3.0753	3.0753	3.7969	3.7969
H9	2.4311	2.8097	2.1798	3.4465	1.0967	2.9738	3.7950	2.5998		2.7681	2.5047	4.2725	3.0761	4.0898	3.9856	1.7750
H10	2.4311	2.8097	3.4465	2.1798	2.9738	1.0967	3.7950	2.5998	2.7681		4.2725	2.5047	4.0898	3.0761	1.7750	3.9856
H11	3.7724	2.1729	1.0984	3.5142	2.1627	4.0772	2.4780	2.4946	2.5047	4.2725		4.3280	1.7758	3.8094	5.1143	2.4992
H12	3.7724	2.1729	3.5142	1.0984	4.0772	2.1627	2.4780	2.4946	4.2725	2.5047	4.3280		3.8094	1.7758	2.4992	5.1143
H13	2.9878	2.1750	1.0965	2.8211	2.1652	3.4543	2.5075	3.0753	3.0761	4.0898	1.7758	3.8094		2.6244	4.2824	2.5032
H14	2.9878	2.1750	2.8211	1.0965	3.4543	2.1652	2.5075	3.0753	4.0898	3.0761	3.8094	1.7758	2.6244		2.5032	4.2824
H15	2.3839	3.5133	4.0772	2.1862	3.7278	1.0948	4.3347	3.7969	3.9856	1.7750	5.1143	2.4992	4.2824	2.5032		4.6004
H16	2.3839	3.5133	2.1862	4.0772	1.0948	3.7278	4.3347	3.7969	1.7750	3.9856	2.4992	5.1143	2.5032	4.2824	4.6004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.296	S1	C5	H9	109.262
S1	C5	H16	105.965	S1	C6	C4	112.296
S1	C6	H10	109.262	S1	C6	H15	105.965
C2	C3	C5	112.008	C2	C3	H11	109.333
C2	C3	H13	109.603	C2	C4	C6	112.008
C2	C4	H12	109.333	C2	C4	H14	109.603
C3	C2	C4	112.724	C3	C2	H7	109.271
C3	C2	H8	109.046	C3	C5	H9	110.175
C3	C5	H16	110.801	C4	C2	H7	109.271
C4	C2	H8	109.046	C4	C6	H10	110.175
C4	C6	H15	110.801	C5	S1	C6	97.347
C5	C3	H11	108.747	C5	C3	H13	109.053
C6	C4	H12	108.747	C6	C4	H14	109.053
H7	C2	H8	107.336	H9	C5	H16	108.180
H10	C6	H15	108.180	H11	C3	H13	108.008
H12	C4	H14	108.008

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

using model chemistry: B3LYP/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	0.161
2	C	-0.364
3	C	-0.379
4	C	-0.379
5	C	-0.532
6	C	-0.532
7	H	0.193
8	H	0.183
9	H	0.209
10	H	0.209
11	H	0.194
12	H	0.194
13	H	0.203
14	H	0.203
15	H	0.219
16	H	0.219

	x	y	z	Total
	-0.405	-1.838	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	9.696	0.052	-0.398
y	0.052	10.183	-0.105
z	-0.398	-0.105	7.821

<r²>	198.921
(<r²>)^1/2	14.104

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

using model chemistry: B3LYP/3-21G*

States and conformations

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