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	hartrees
Energy at 0K	-552.479002
Energy at 298.15K	-552.486163
Nuclear repulsion energy	217.687129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3382	3062	11.83
2	A	3341	3025	4.05
3	A	3278	2969	15.58
4	A	3222	2918	53.11
5	A	3204	2901	10.83
6	A	3158	2859	44.71
7	A	1811	1640	7.10
8	A	1620	1467	0.74
9	A	1600	1448	1.12
10	A	1469	1330	0.25
11	A	1444	1307	2.88
12	A	1396	1264	15.70
13	A	1317	1192	2.56
14	A	1245	1127	1.16
15	A	1215	1100	0.46
16	A	1108	1003	5.01
17	A	1066	966	2.22
18	A	1059	959	2.37
19	A	971	879	2.40
20	A	923	835	1.25
21	A	851	771	19.85
22	A	773	700	39.36
23	A	748	678	9.81
24	A	706	640	3.78
25	A	543	492	0.40
26	A	440	398	1.67
27	A	159	144	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	-1.267	0.189
H2	-0.028	-1.557	1.231
H3	0.145	-2.138	-0.420
C4	-1.381	-0.579	-0.156
H5	-2.183	-0.971	0.461
H6	-1.657	-0.767	-1.193
C7	0.093	1.281	0.076
H8	0.450	2.289	0.161
C9	-1.165	0.901	0.050
H10	-1.989	1.587	0.115
S11	1.268	-0.029	-0.081

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0825	1.0808	1.5379	2.1711	2.1773	2.5543	3.5906	2.4413	3.4515	1.8276
H2	1.0825		1.7588	2.1714	2.3628	3.0257	3.0672	4.0209	2.9548	3.8708	2.3952
H3	1.0808	1.7588		2.1979	2.7494	2.3925	3.4556	4.4757	3.3424	4.3269	2.4134
C4	1.5379	2.1714	2.1979		1.0857	1.0889	2.3846	3.4172	1.5093	2.2662	2.7063
H5	2.1711	2.3628	2.7494	1.0857		1.7480	3.2252	4.2013	2.1701	2.5889	3.6180
H6	2.1773	3.0257	2.3925	1.0889	1.7480		2.9773	3.9508	2.1371	2.7137	3.2141
C7	2.5543	3.0672	3.4556	2.3846	3.2252	2.9773		1.0726	1.3144	2.1051	1.7666
H8	3.5906	4.0209	4.4757	3.4172	4.2013	3.9508	1.0726		2.1324	2.5385	2.4700
C9	2.4413	2.9548	3.3424	1.5093	2.1701	2.1371	1.3144	2.1324		1.0749	2.6074
H10	3.4515	3.8708	4.3269	2.2662	2.5889	2.7137	2.1051	2.5385	1.0749		3.6413
S11	1.8276	2.3952	2.4134	2.7063	3.6180	3.2141	1.7666	2.4700	2.6074	3.6413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.508	C1	C4	H6	110.814
C1	C4	C9	106.481	C1	S11	C7	90.561
H2	C1	H3	108.779	H2	C1	C4	110.725
H2	C1	S11	108.036	H3	C1	C4	112.972
H3	C1	S11	109.461	C4	C1	S11	106.738
C4	C9	C7	115.058	C4	C9	H10	121.640
H5	C4	H6	106.998	H5	C4	C9	112.472
H6	C4	C9	109.614	C7	C9	H10	123.220
H8	C7	C9	126.299	H8	C7	S11	118.862
C9	C7	S11	114.828

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

using model chemistry: HF/6-31G(2df,p)

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	-0.284
2	H	0.159
3	H	0.159
4	C	-0.255
5	H	0.139
6	H	0.143
7	C	-0.158
8	H	0.171
9	C	-0.149
10	H	0.149
11	S	-0.073

	x	y	z	Total
	-1.858	-0.257	0.238	1.891
CHELPG
AIM
ESP

	x	y	z
x	10.049	0.251	-0.077
y	0.251	8.435	0.072
z	-0.077	0.072	5.741

<r²>	126.890
(<r²>)^1/2	11.265

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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