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	hartrees
Energy at 0K	-594.767567
Energy at 298.15K	-594.779835
HF Energy	-594.767567
Nuclear repulsion energy	314.061872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2992	15.58
2	A'	3095	2966	53.67
3	A'	3085	2957	47.50
4	A'	3049	2922	19.31
5	A'	3042	2915	23.33
6	A'	3029	2903	21.14
7	A'	1487	1425	3.61
8	A'	1473	1412	11.86
9	A'	1461	1400	8.63
10	A'	1383	1325	0.66
11	A'	1334	1279	3.03
12	A'	1266	1213	0.66
13	A'	1240	1188	4.91
14	A'	1079	1034	1.53
15	A'	1038	995	0.54
16	A'	980	940	7.50
17	A'	839	804	4.12
18	A'	827	793	0.70
19	A'	677	649	3.16
20	A'	476	456	0.48
21	A'	347	333	0.63
22	A'	331	317	0.00
23	A'	173	166	1.64
24	A"	3123	2993	11.09
25	A"	3087	2959	20.62
26	A"	3051	2925	15.01
27	A"	3042	2916	48.17
28	A"	1468	1407	4.37
29	A"	1457	1397	1.50
30	A"	1389	1331	0.00
31	A"	1370	1314	0.13
32	A"	1296	1243	9.09
33	A"	1288	1235	7.93
34	A"	1164	1115	0.08
35	A"	1109	1063	0.11
36	A"	1092	1047	0.62
37	A"	955	915	0.92
38	A"	907	870	2.99
39	A"	794	761	0.09
40	A"	707	677	0.23
41	A"	394	378	0.18
42	A"	229	220	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.764	-1.289	0.000
C2	0.815	1.502	0.000
C3	0.144	0.998	1.267
C4	0.144	0.998	-1.267
C5	0.144	-0.513	1.362
C6	0.144	-0.513	-1.362
H7	0.817	2.591	0.000
H8	1.862	1.187	0.000
H9	1.163	-0.902	1.373
H10	1.163	-0.902	-1.373
H11	0.665	1.403	2.137
H12	0.665	1.403	-2.137
H13	-0.884	1.358	1.308
H14	-0.884	1.358	-1.308
H15	-0.353	-0.852	-2.267
H16	-0.353	-0.852	2.267

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2064	2.7681	2.7681	1.8115	1.8115	4.1900	3.6093	2.3969	2.3969	3.7220	3.7220	2.9546	2.9546	2.3455	2.3455
C2	3.2064		1.5194	1.5194	2.5229	2.5229	1.0894	1.0930	2.7903	2.7903	2.1446	2.1446	2.1490	2.1490	3.4705	3.4705
C3	2.7681	1.5194		2.5340	1.5145	3.0325	2.1436	2.1426	2.1589	3.4086	1.0914	3.4672	1.0903	2.7957	4.0203	2.1613
C4	2.7681	1.5194	2.5340		3.0325	1.5145	2.1436	2.1426	3.4086	2.1589	3.4672	1.0914	2.7957	1.0903	2.1613	4.0203
C5	1.8115	2.5229	1.5145	3.0325		2.7239	3.4561	2.7743	1.0901	2.9441	2.1314	4.0230	2.1357	3.4183	3.6789	1.0871
C6	1.8115	2.5229	3.0325	1.5145	2.7239		3.4561	2.7743	2.9441	1.0901	4.0230	2.1314	3.4183	2.1357	1.0871	3.6789
H7	4.1900	1.0894	2.1436	2.1436	3.4561	3.4561		1.7496	3.7694	3.7694	2.4499	2.4499	2.4753	2.4753	4.2854	4.2854
H8	3.6093	1.0930	2.1426	2.1426	2.7743	2.7743	1.7496		2.5964	2.5964	2.4590	2.4590	3.0463	3.0463	3.7689	3.7689
H9	2.3969	2.7903	2.1589	3.4086	1.0901	2.9441	3.7694	2.5964		2.7459	2.4791	4.2287	3.0498	4.0599	3.9435	1.7604
H10	2.3969	2.7903	3.4086	2.1589	2.9441	1.0901	3.7694	2.5964	2.7459		4.2287	2.4791	4.0599	3.0498	1.7604	3.9435
H11	3.7220	2.1446	1.0914	3.4672	2.1314	4.0230	2.4499	2.4590	2.4791	4.2287		4.2740	1.7574	3.7771	5.0516	2.4771
H12	3.7220	2.1446	3.4672	1.0914	4.0230	2.1314	2.4499	2.4590	4.2287	2.4791	4.2740		3.7771	1.7574	2.4771	5.0516
H13	2.9546	2.1490	1.0903	2.7957	2.1357	3.4183	2.4753	3.0463	3.0498	4.0599	1.7574	3.7771		2.6153	4.2362	2.4669
H14	2.9546	2.1490	2.7957	1.0903	3.4183	2.1357	2.4753	3.0463	4.0599	3.0498	3.7771	1.7574	2.6153		2.4669	4.2362
H15	2.3455	3.4705	4.0203	2.1613	3.6789	1.0871	4.2854	3.7689	3.9435	1.7604	5.0516	2.4771	4.2362	2.4669		4.5349
H16	2.3455	3.4705	2.1613	4.0203	1.0871	3.6789	4.2854	3.7689	1.7604	3.9435	2.4771	5.0516	2.4669	4.2362	4.5349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.353	S1	C5	H9	108.838
S1	C5	H16	105.282	S1	C6	C4	112.353
S1	C6	H10	108.838	S1	C6	H15	105.282
C2	C3	C5	112.517	C2	C3	H11	109.366
C2	C3	H13	109.775	C2	C4	C6	112.517
C2	C4	H12	109.366	C2	C4	H14	109.775
C3	C2	C4	113.004	C3	C2	H7	109.407
C3	C2	H8	109.116	C3	C5	H9	110.911
C3	C5	H16	111.293	C4	C2	H7	109.407
C4	C2	H8	109.116	C4	C6	H10	110.911
C4	C6	H15	111.293	C5	S1	C6	97.500
C5	C3	H11	108.661	C5	C3	H13	109.056
C6	C4	H12	108.661	C6	C4	H14	109.056
H7	C2	H8	106.588	H9	C5	H16	107.913
H10	C6	H15	107.913	H11	C3	H13	107.324
H12	C4	H14	107.324

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

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.313
2	C	-0.467
3	C	-0.544
4	C	-0.544
5	C	-0.461
6	C	-0.461
7	H	0.276
8	H	0.289
9	H	0.229
10	H	0.229
11	H	0.302
12	H	0.302
13	H	0.268
14	H	0.268
15	H	0.314
16	H	0.314

	x	y	z	Total
	1.259	1.382	0.000	1.869
CHELPG
AIM
ESP

	x	y	z
x	10.680	0.921	0.000
y	0.921	12.077	0.000
z	0.000	0.000	12.509

<r²>	194.187
(<r²>)^1/2	13.935

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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