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	hartrees
Energy at 0K	-44.254083
Energy at 298.15K	-44.266195
Nuclear repulsion energy	134.790910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3033	54.87
2	A	3133	2999	96.20
3	A	3115	2983	53.22
4	A	3084	2953	31.67
5	A	3061	2931	43.37
6	A	3049	2919	28.75
7	A	1496	1433	10.38
8	A	1483	1420	15.95
9	A	1470	1408	15.24
10	A	1384	1326	0.05
11	A	1332	1276	3.97
12	A	1264	1210	0.99
13	A	1228	1176	3.91
14	A	1084	1038	1.36
15	A	1061	1016	1.97
16	A	981	939	16.04
17	A	835	799	8.33
18	A	830	795	0.69
19	A	637	610	4.02
20	A	477	456	1.32
21	A	338	324	0.52
22	A	321	308	0.28
23	A	155	148	2.33
24	A	3166	3032	13.87
25	A	3123	2990	28.17
26	A	3086	2955	42.47
27	A	3057	2927	62.01
28	A	1477	1415	7.40
29	A	1466	1403	1.54
30	A	1390	1331	0.15
31	A	1378	1320	2.98
32	A	1300	1245	11.24
33	A	1281	1227	5.86
34	A	1169	1120	0.06
35	A	1139	1091	0.29
36	A	1090	1044	0.88
37	A	966	925	2.80
38	A	904	866	10.46
39	A	801	767	0.33
40	A	666	638	0.55
41	A	382	366	0.33
42	A	220	211	0.85

Atom	x (Å)	y (Å)	z (Å)
S1	-0.801	-1.334	0.000
C2	0.854	1.524	0.000
C3	0.153	1.028	1.289
C4	0.153	1.028	-1.289
C5	0.153	-0.510	1.410
C6	0.153	-0.510	-1.410
H7	0.873	2.627	0.000
H8	1.907	1.185	0.000
H9	1.182	-0.908	1.407
H10	1.182	-0.908	-1.407
H11	0.669	1.449	2.172
H12	0.669	1.449	-2.172
H13	-0.887	1.394	1.310
H14	-0.887	1.394	-1.310
H15	-0.347	-0.845	-2.330
H16	-0.347	-0.845	2.330

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.3030	2.8556	2.8556	1.8915	1.8915	4.3005	3.6983	2.4683	2.4683	3.8241	3.8241	3.0275	3.0275	2.4236	2.4236
C2	3.3030		1.5489	1.5489	2.5722	2.5722	1.1031	1.1060	2.8286	2.8286	2.1813	2.1813	2.1830	2.1830	3.5328	3.5328
C3	2.8556	1.5489		2.5787	1.5429	3.1066	2.1765	2.1819	2.1952	3.4748	1.1053	3.5248	1.1031	2.8240	4.1055	2.1999
C4	2.8556	1.5489	2.5787		3.1066	1.5429	2.1765	2.1819	3.4748	2.1952	3.5248	1.1053	2.8240	1.1031	2.1999	4.1055
C5	1.8915	2.5722	1.5429	3.1066		2.8195	3.5138	2.8167	1.1025	3.0246	2.1642	4.1149	2.1718	3.4794	3.7876	1.0995
C6	1.8915	2.5722	3.1066	1.5429	2.8195		3.5138	2.8167	3.0246	1.1025	4.1149	2.1642	3.4794	2.1718	1.0995	3.7876
H7	4.3005	1.1031	2.1765	2.1765	3.5138	3.5138		1.7743	3.8170	3.8170	2.4795	2.4795	2.5173	2.5173	4.3553	4.3553
H8	3.6983	1.1060	2.1819	2.1819	2.8167	2.8167	1.7743		2.6237	2.6237	2.5140	2.5140	3.0928	3.0928	3.8243	3.8243
H9	2.4683	2.8286	2.1952	3.4748	1.1025	3.0246	3.8170	2.6237		2.8136	2.5304	4.3157	3.0961	4.1182	4.0377	1.7869
H10	2.4683	2.8286	3.4748	2.1952	3.0246	1.1025	3.8170	2.6237	2.8136		4.3157	2.5304	4.1182	3.0961	1.7869	4.0377
H11	3.8241	2.1813	1.1053	3.5248	2.1642	4.1149	2.4795	2.5140	2.5304	4.3157		4.3442	1.7793	3.8146	5.1534	2.5132
H12	3.8241	2.1813	3.5248	1.1053	4.1149	2.1642	2.4795	2.5140	4.3157	2.5304	4.3442		3.8146	1.7793	2.5132	5.1534
H13	3.0275	2.1830	1.1031	2.8240	2.1718	3.4794	2.5173	3.0928	3.0961	4.1182	1.7793	3.8146		2.6208	4.3071	2.5180
H14	3.0275	2.1830	2.8240	1.1031	3.4794	2.1718	2.5173	3.0928	4.1182	3.0961	3.8146	1.7793	2.6208		2.5180	4.3071
H15	2.4236	3.5328	4.1055	2.1999	3.7876	1.0995	4.3553	3.8243	4.0377	1.7869	5.1534	2.5132	4.3071	2.5180		4.6595
H16	2.4236	3.5328	2.1999	4.1055	1.0995	3.7876	4.3553	3.8243	1.7869	4.0377	2.5132	5.1534	2.5180	4.3071	4.6595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.102	S1	C5	H9	108.148
S1	C5	H16	105.150	S1	C6	C4	112.102
S1	C6	H10	108.148	S1	C6	H15	105.150
C2	C3	C5	112.595	C2	C3	H11	109.397
C2	C3	H13	109.653	C2	C4	C6	112.595
C2	C4	H12	109.397	C2	C4	H14	109.653
C3	C2	C4	112.696	C3	C2	H7	109.149
C3	C2	H8	109.401	C3	C5	H9	111.066
C3	C5	H16	111.627	C4	C2	H7	109.149
C4	C2	H8	109.401	C4	C6	H10	111.066
C4	C6	H15	111.627	C5	S1	C6	96.370
C5	C3	H11	108.494	C5	C3	H13	109.200
C6	C4	H12	108.494	C6	C4	H14	109.200
H7	C2	H8	106.875	H9	C5	H16	108.488
H10	C6	H15	108.488	H11	C3	H13	107.357
H12	C4	H14	107.357

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

using model chemistry: B1B95/CEP-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	0.129
2	C	-0.200
3	C	-0.191
4	C	-0.191
5	C	-0.588
6	C	-0.588
7	H	0.149
8	H	0.125
9	H	0.171
10	H	0.171
11	H	0.145
12	H	0.145
13	H	0.153
14	H	0.153
15	H	0.208
16	H	0.208

	x	y	z	Total
	1.561	1.737	0.000	2.336
CHELPG
AIM
ESP

	x	y	z
x	8.414	1.413	0.000
y	1.413	9.563	0.000
z	0.000	0.000	10.876

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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