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	hartrees
Energy at 0K	-629.210505
Energy at 298.15K	-629.217850
HF Energy	-628.859182
Nuclear repulsion energy	295.203235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3668	39.45
2	A	3244	3113	5.88
3	A	3212	3082	1.19
4	A	3106	2980	8.15
5	A	3077	2952	38.92
6	A	3041	2917	15.16
7	A	1633	1567	9.17
8	A	1472	1413	4.53
9	A	1399	1342	6.87
10	A	1350	1295	1.78
11	A	1329	1275	18.99
12	A	1294	1241	70.93
13	A	1231	1181	25.11
14	A	1190	1142	15.89
15	A	1125	1080	1.06
16	A	1064	1021	72.79
17	A	1014	973	12.62
18	A	945	907	31.48
19	A	927	889	0.29
20	A	882	846	27.96
21	A	823	790	19.43
22	A	771	740	24.10
23	A	683	656	39.53
24	A	651	624	12.72
25	A	560	537	1.00
26	A	428	411	6.27
27	A	379	364	4.68
28	A	358	344	19.97
29	A	244	234	122.06
30	A	136	130	1.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.423	-1.256	0.217
C2	0.942	-0.008	0.411
C3	0.247	1.350	0.504
C4	-1.057	1.244	-0.233
C5	-1.491	0.000	-0.421
O6	1.794	0.024	-0.709
H7	1.482	-0.274	1.319
H8	0.913	2.102	0.083
H9	-1.608	2.117	-0.550
H10	-2.413	-0.295	-0.894
H11	0.070	1.609	1.551
H12	2.116	-0.868	-0.874

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8598	2.7058	2.6186	1.7681	2.7223	2.4099	3.6167	3.6565	2.4739	3.1990	2.7901
C2	1.8598		1.5284	2.4451	2.5712	1.4073	1.0896	2.1357	3.4555	3.6116	2.1627	1.9410
C3	2.7058	1.5284		1.5010	2.3863	2.3713	2.1968	1.0896	2.2667	3.4254	1.0934	3.2110
C4	2.6186	2.4451	1.5010		1.3308	3.1375	3.3403	2.1716	1.0796	2.1554	2.1413	3.8649
C5	1.7681	2.5712	2.3863	1.3308		3.2976	3.4552	3.2325	2.1237	1.0779	2.9854	3.7370
O6	2.7223	1.4073	2.3713	3.1375	3.2976		2.0736	2.3921	3.9972	4.2235	3.2549	0.9625
H7	2.4099	1.0896	2.1968	3.3403	3.4552	2.0736		2.7381	4.3306	4.4798	2.3649	2.3594
H8	3.6167	2.1357	1.0896	2.1716	3.2325	2.3921	2.7381		2.5989	4.2146	1.7635	3.3443
H9	3.6565	3.4555	2.2667	1.0796	2.1237	3.9972	4.3306	2.5989		2.5658	2.7363	4.7830
H10	2.4739	3.6116	3.4254	2.1554	1.0779	4.2235	4.4798	4.2146	2.5658		3.9711	4.5649
H11	3.1990	2.1627	1.0934	2.1413	2.9854	3.2549	2.3649	1.7635	2.7363	3.9711		4.0255
H12	2.7901	1.9410	3.2110	3.8649	3.7370	0.9625	2.3594	3.3443	4.7830	4.5649	4.0255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.580	S1	C2	O6	112.128
S1	C2	H7	106.653	S1	C5	C4	114.609
S1	C5	H10	118.727	C2	S1	C5	90.226
C2	C3	C4	107.631	C2	C3	H8	108.153
C2	C3	H11	110.048	C2	O6	H12	108.530
C3	C2	O6	107.687	C3	C2	H7	113.026
C3	C4	C5	114.717	C3	C4	H9	122.045
C4	C3	H8	112.948	C4	C3	H11	110.261
C4	C5	H10	126.653	C5	C4	H9	123.205
O6	C2	H7	111.670	H8	C3	H11	107.772

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-ol)

using model chemistry: B2PLYP/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	-0.098
2	C	0.113
3	C	-0.139
4	C	-0.188
5	C	-0.139
6	O	-0.362
7	H	0.095
8	H	0.110
9	H	0.148
10	H	0.144
11	H	0.105
12	H	0.211

	x	y	z
x	10.033	0.095	0.696
y	0.095	11.374	-0.013
z	0.696	-0.013	7.408

<r²>	168.962
(<r²>)^1/2	12.999

All results from a given calculation for C4H6OS (2,3-dihydrothiophene-2-ol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-ol)