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	hartrees
Energy at 0K	-553.731603
Energy at 298.15K	-553.741598
HF Energy	-553.731603
Nuclear repulsion energy	236.307445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	2948	1.52
2	A	3212	2912	34.25
3	A	3195	2896	12.10
4	A	3170	2873	23.42
5	A	1636	1483	0.63
6	A	1608	1457	3.76
7	A	1484	1345	0.88
8	A	1432	1298	1.89
9	A	1346	1220	1.64
10	A	1266	1147	1.56
11	A	1134	1028	0.00
12	A	1111	1007	0.27
13	A	943	855	1.35
14	A	894	810	2.18
15	A	744	674	4.28
16	A	515	467	0.03
17	A	296	268	0.00
18	B	3253	2949	49.72
19	B	3218	2916	91.46
20	B	3198	2898	39.27
21	B	3168	2872	33.87
22	B	1620	1468	0.45
23	B	1610	1459	4.88
24	B	1464	1327	0.38
25	B	1401	1270	19.98
26	B	1335	1210	3.03
27	B	1164	1055	0.61
28	B	1043	946	3.03
29	B	966	876	1.78
30	B	957	868	0.57
31	B	746	676	2.58
32	B	555	503	0.81
33	B	126	114	2.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.297
C2	0.000	1.340	0.059
C3	0.000	-1.340	0.059
C4	0.341	0.682	-1.275
C5	-0.341	-0.682	-1.275
H6	-0.979	1.797	0.030
H7	0.720	2.092	0.346
H8	0.979	-1.797	0.030
H9	-0.720	-2.092	0.346
H10	0.022	1.298	-2.106
H11	1.415	0.553	-1.353
H12	-0.022	-1.298	-2.106
H13	-1.415	-0.553	-1.353

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8250	1.8250	2.6828	2.6828	2.4071	2.4080	2.4071	2.4080	3.6431	3.0553	3.6431	3.0553
C2	1.8250		2.6806	1.5259	2.4462	1.0808	1.0796	3.2865	3.5186	2.1658	2.1486	3.4135	2.7532
C3	1.8250	2.6806		2.4462	1.5259	3.2865	3.5186	1.0808	1.0796	3.4135	2.7532	2.1658	2.1486
C4	2.6828	1.5259	2.4462		1.5247	2.1652	2.1816	2.8728	3.3832	1.0835	1.0844	2.1782	2.1479
C5	2.6828	2.4462	1.5259	1.5247		2.8728	3.3832	2.1652	2.1816	2.1782	2.1479	1.0835	1.0844
H6	2.4071	1.0808	3.2865	2.1652	2.8728		1.7532	4.0926	3.9101	2.4111	3.0319	3.8809	2.7611
H7	2.4080	1.0796	3.5186	2.1816	3.3832	1.7532		3.9101	4.4244	2.6707	2.3961	4.2496	3.7999
H8	2.4071	3.2865	1.0808	2.8728	2.1652	4.0926	3.9101		1.7532	3.8809	2.7611	2.4111	3.0319
H9	2.4080	3.5186	1.0796	3.3832	2.1816	3.9101	4.4244	1.7532		4.2496	3.7999	2.6707	2.3961
H10	3.6431	2.1658	3.4135	1.0835	2.1782	2.4111	2.6707	3.8809	4.2496		1.7505	2.5973	2.4611
H11	3.0553	2.1486	2.7532	1.0844	2.1479	3.0319	2.3961	2.7611	3.7999	1.7505		2.4611	3.0379
H12	3.6431	3.4135	2.1658	2.1782	1.0835	3.8809	4.2496	2.4111	2.6707	2.5973	2.4611		1.7505
H13	3.0553	2.7532	2.1486	2.1479	1.0844	2.7611	3.7999	3.0319	2.3961	2.4611	3.0379	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	42.741	H1	C3	C6	45.969
H1	C3	S13	100.190	H2	C3	C6	17.343
H2	C3	S13	68.497	C3	C6	H4	48.096
C3	C6	H5	27.656	C3	C6	C9	14.121
C3	S13	C12	66.576	H4	C6	H5	31.420
H4	C6	C9	59.748	H5	C6	C9	33.275
C6	C3	S13	56.504	C6	C9	H7	23.248
C6	C9	H8	83.243	C6	C9	C12	69.365
H7	C9	H8	61.678	H7	C9	C12	68.533
H8	C9	C12	62.022	C9	C12	H10	107.539
C9	C12	H11	95.456	C9	C12	S13	61.540
H10	C12	H11	40.381	H10	C12	S13	65.622
H11	C12	S13	90.717

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)

using model chemistry: HF/Def2TZVPP

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	-0.117
2	C	-0.087
3	C	-0.087
4	C	-0.088
5	C	-0.088
6	H	0.062
7	H	0.073
8	H	0.062
9	H	0.073
10	H	0.050
11	H	0.048
12	H	0.050
13	H	0.048

	x	y	z
x	7.450	0.114	0.000
y	0.114	9.728	0.000
z	0.000	0.000	9.723

<r²>	138.705
(<r²>)^1/2	11.777

All results from a given calculation for C4H8S (Thiophene, tetrahydro-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈S (Thiophene, tetrahydro-)