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	hartrees
Energy at 0K	-554.204201
Energy at 298.15K	-554.211031
Nuclear repulsion energy	215.618777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3105	9.13
2	A	3205	3071	3.60
3	A	3149	3017	12.02
4	A	3087	2958	41.74
5	A	3070	2941	9.70
6	A	3010	2884	41.20
7	A	1664	1594	11.79
8	A	1522	1458	0.90
9	A	1504	1441	1.07
10	A	1359	1302	0.34
11	A	1340	1284	4.31
12	A	1296	1241	16.03
13	A	1220	1169	1.78
14	A	1160	1111	0.49
15	A	1134	1087	0.99
16	A	1030	986	4.84
17	A	1004	962	2.81
18	A	924	885	1.43
19	A	919	880	2.17
20	A	863	827	1.62
21	A	792	758	20.14
22	A	697	668	21.99
23	A	678	650	27.73
24	A	649	622	6.21
25	A	504	482	0.47
26	A	408	391	2.49
27	A	149	143	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	-1.275	0.188
H2	-0.057	-1.573	1.240
H3	0.108	-2.155	-0.431
C4	-1.403	-0.560	-0.158
H5	-2.221	-0.953	0.459
H6	-1.681	-0.745	-1.207
C7	0.115	1.285	0.074
H8	0.495	2.298	0.152
C9	-1.169	0.918	0.055
H10	-1.990	1.626	0.116
S11	1.285	-0.044	-0.080

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0942	1.0917	1.5433	2.1823	2.1894	2.5705	3.6194	2.4527	3.4748	1.8574
H2	1.0942		1.7776	2.1890	2.3828	3.0522	3.0917	4.0585	2.9742	3.9030	2.4251
H3	1.0917	1.7776		2.2135	2.7674	2.4067	3.4774	4.5079	3.3631	4.3587	2.4429
C4	1.5433	2.1890	2.2135		1.0969	1.1014	2.4008	3.4450	1.5117	2.2804	2.7380
H5	2.1823	2.3828	2.7674	1.0969		1.7634	3.2577	4.2470	2.1836	2.6115	3.6613
H6	2.1894	3.0522	2.4067	1.1014	1.7634		2.9983	3.9804	2.1496	2.7329	3.2499
C7	2.5705	3.0917	3.4774	2.4008	3.2577	2.9983		1.0845	1.3359	2.1332	1.7772
H8	3.6194	4.0585	4.5079	3.4450	4.2470	3.9804	1.0845		2.1642	2.5749	2.4822
C9	2.4527	2.9742	3.3631	1.5117	2.1836	2.1496	1.3359	2.1642		1.0860	2.6392
H10	3.4748	3.9030	4.3587	2.2804	2.6115	2.7329	2.1332	2.5749	1.0860		3.6815
S11	1.8574	2.4251	2.4429	2.7380	3.6613	3.2499	1.7772	2.4822	2.6392	3.6815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.354	C1	C4	H6	110.647
C1	C4	C9	106.801	C1	S11	C7	89.996
H2	C1	H3	108.819	H2	C1	C4	111.042
H2	C1	S11	107.673	H3	C1	C4	113.169
H3	C1	S11	109.086	C4	C1	S11	106.882
C4	C9	C7	114.800	C4	C9	H10	121.919
H5	C4	H6	106.681	H5	C4	C9	112.702
H6	C4	C9	109.697	C7	C9	H10	123.147
H8	C7	C9	126.488	H8	C7	S11	118.290
C9	C7	S11	115.210

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: B3LYPultrafine/6-31G*

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	C	-0.426
2	H	0.183
3	H	0.177
4	C	-0.294
5	H	0.153
6	H	0.159
7	C	-0.290
8	H	0.169
9	C	-0.089
10	H	0.139
11	S	0.121

	x	y	z	Total
	-1.677	-0.343	0.209	1.724
CHELPG
AIM
ESP

	x	y	z
x	10.116	0.145	-0.104
y	0.145	8.524	0.121
z	-0.104	0.121	5.289

<r²>	128.693
(<r²>)^1/2	11.344

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)