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	hartrees
Energy at 0K	-594.751541
Energy at 298.15K	-594.763881
HF Energy	-594.751541
Nuclear repulsion energy	311.790154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2994	18.84
2	A'	3100	2965	58.41
3	A'	3093	2958	49.58
4	A'	3057	2924	23.89
5	A'	3048	2915	24.69
6	A'	3026	2895	24.75
7	A'	1497	1431	1.67
8	A'	1486	1421	15.87
9	A'	1472	1408	9.53
10	A'	1391	1330	0.36
11	A'	1349	1290	4.89
12	A'	1281	1225	0.87
13	A'	1250	1195	6.88
14	A'	1089	1042	3.43
15	A'	1041	996	0.81
16	A'	988	945	10.36
17	A'	838	801	4.70
18	A'	829	793	1.15
19	A'	667	638	4.23
20	A'	505	483	0.99
21	A'	361	345	0.39
22	A'	349	334	0.03
23	A'	173	166	1.95
24	A"	3131	2994	12.43
25	A"	3094	2959	28.36
26	A"	3059	2926	14.68
27	A"	3048	2915	43.91
28	A"	1480	1416	5.03
29	A"	1468	1404	1.39
30	A"	1393	1332	0.04
31	A"	1374	1314	0.16
32	A"	1312	1255	14.92
33	A"	1295	1238	3.25
34	A"	1181	1130	0.14
35	A"	1115	1067	0.50
36	A"	1101	1053	0.26
37	A"	952	911	0.60
38	A"	919	879	4.59
39	A"	803	768	0.12
40	A"	698	667	0.45
41	A"	404	386	0.22
42	A"	233	222	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.751	-1.314	0.000
C2	0.810	1.522	0.000
C3	0.139	1.011	1.277
C4	0.139	1.011	-1.277
C5	0.139	-0.513	1.374
C6	0.139	-0.513	-1.374
H7	0.808	2.616	0.000
H8	1.864	1.214	0.000
H9	1.165	-0.896	1.395
H10	1.165	-0.896	-1.395
H11	0.657	1.420	2.152
H12	0.657	1.420	-2.152
H13	-0.894	1.371	1.318
H14	-0.894	1.371	-1.318
H15	-0.356	-0.849	-2.287
H16	-0.356	-0.849	2.287

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2372	2.7973	2.7973	1.8219	1.8219	4.2276	3.6366	2.4060	2.4060	3.7528	3.7528	2.9940	2.9940	2.3666	2.3666
C2	3.2372		1.5309	1.5309	2.5459	2.5459	1.0939	1.0980	2.8139	2.8139	2.1596	2.1596	2.1600	2.1600	3.4950	3.4950
C3	2.7973	1.5309		2.5543	1.5270	3.0578	2.1578	2.1560	2.1680	3.4388	1.0957	3.4918	1.0951	2.8163	4.0505	2.1735
C4	2.7973	1.5309	2.5543		3.0578	1.5270	2.1578	2.1560	3.4388	2.1680	3.4918	1.0957	2.8163	1.0951	2.1735	4.0505
C5	1.8219	2.5459	1.5270	3.0578		2.7476	3.4826	2.8010	1.0948	2.9771	2.1472	4.0539	2.1497	3.4443	3.7092	1.0917
C6	1.8219	2.5459	3.0578	1.5270	2.7476		3.4826	2.8010	2.9771	1.0948	4.0539	2.1472	3.4443	2.1497	1.0917	3.7092
H7	4.2276	1.0939	2.1578	2.1578	3.4826	3.4826		1.7558	3.7956	3.7956	2.4665	2.4665	2.4869	2.4869	4.3120	4.3120
H8	3.6366	1.0980	2.1560	2.1560	2.8010	2.8010	1.7558		2.6238	2.6238	2.4757	2.4757	3.0611	3.0611	3.7967	3.7967
H9	2.4060	2.8139	2.1680	3.4388	1.0948	2.9771	3.7956	2.6238		2.7896	2.4884	4.2658	3.0631	4.0909	3.9836	1.7638
H10	2.4060	2.8139	3.4388	2.1680	2.9771	1.0948	3.7956	2.6238	2.7896		4.2658	2.4884	4.0909	3.0631	1.7638	3.9836
H11	3.7528	2.1596	1.0957	3.4918	2.1472	4.0539	2.4665	2.4757	2.4884	4.2658		4.3033	1.7619	3.8009	5.0868	2.4887
H12	3.7528	2.1596	3.4918	1.0957	4.0539	2.1472	2.4665	2.4757	4.2658	2.4884	4.3033		3.8009	1.7619	2.4887	5.0868
H13	2.9940	2.1600	1.0951	2.8163	2.1497	3.4443	2.4869	3.0611	3.0631	4.0909	1.7619	3.8009		2.6358	4.2675	2.4814
H14	2.9940	2.1600	2.8163	1.0951	3.4443	2.1497	2.4869	3.0611	4.0909	3.0631	3.8009	1.7619	2.6358		2.4814	4.2675
H15	2.3666	3.4950	4.0505	2.1735	3.7092	1.0917	4.3120	3.7967	3.9836	1.7638	5.0868	2.4887	4.2675	2.4814		4.5736
H16	2.3666	3.4950	2.1735	4.0505	1.0917	3.7092	4.3120	3.7967	1.7638	3.9836	2.4887	5.0868	2.4814	4.2675	4.5736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.995	S1	C5	H9	108.576
S1	C5	H16	105.894	S1	C6	C4	112.995
S1	C6	H10	108.576	S1	C6	H15	105.894
C2	C3	C5	112.727	C2	C3	H11	109.495
C2	C3	H13	109.565	C2	C4	C6	112.727
C2	C4	H12	109.495	C2	C4	H14	109.565
C3	C2	C4	113.079	C3	C2	H7	109.461
C3	C2	H8	109.082	C3	C5	H9	110.475
C3	C5	H16	111.103	C4	C2	H7	109.461
C4	C2	H8	109.082	C4	C6	H10	110.475
C4	C6	H15	111.103	C5	S1	C6	97.880
C5	C3	H11	108.794	C5	C3	H13	109.021
C6	C4	H12	108.794	C6	C4	H14	109.021
H7	C2	H8	106.460	H9	C5	H16	107.548
H10	C6	H15	107.548	H11	C3	H13	107.076
H12	C4	H14	107.076

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

using model chemistry: wB97X-D/6-311G**

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	0.070
2	C	-0.246
3	C	-0.216
4	C	-0.216
5	C	-0.401
6	C	-0.401
7	H	0.129
8	H	0.117
9	H	0.153
10	H	0.153
11	H	0.126
12	H	0.126
13	H	0.137
14	H	0.137
15	H	0.165
16	H	0.165

	x	y	z	Total
	1.326	1.489	0.000	1.993
CHELPG
AIM
ESP

	x	y	z
x	9.446	1.146	0.000
y	1.146	10.755	0.000
z	0.000	0.000	11.481

<r²>	197.009
(<r²>)^1/2	14.036

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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