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	hartrees
Energy at 0K	-555.529404
Energy at 298.15K	-555.539096
HF Energy	-555.529404
Nuclear repulsion energy	234.909821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2988	1.37
2	A	3072	2957	26.16
3	A	3049	2935	1.23
4	A	3032	2919	22.14
5	A	1511	1454	0.28
6	A	1487	1432	4.53
7	A	1362	1311	0.43
8	A	1308	1259	1.70
9	A	1242	1196	1.83
10	A	1154	1111	1.18
11	A	1048	1009	0.05
12	A	1043	1004	0.22
13	A	888	855	1.69
14	A	835	804	1.91
15	A	684	658	2.82
16	A	477	459	0.14
17	A	284	273	0.00
18	B	3106	2989	35.42
19	B	3080	2964	45.61
20	B	3050	2936	49.38
21	B	3033	2920	26.47
22	B	1497	1441	1.74
23	B	1491	1435	4.91
24	B	1345	1294	0.50
25	B	1290	1242	15.89
26	B	1221	1175	4.04
27	B	1076	1036	0.75
28	B	972	935	2.80
29	B	896	863	0.53
30	B	895	862	2.32
31	B	676	651	1.11
32	B	522	503	1.13
33	B	117	113	1.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.309
C2	0.000	1.345	0.056
C3	0.000	-1.345	0.056
C4	0.341	0.685	-1.282
C5	-0.341	-0.685	-1.282
H6	-0.986	1.809	0.026
H7	0.728	2.101	0.344
H8	0.986	-1.809	0.026
H9	-0.728	-2.101	0.344
H10	0.016	1.306	-2.119
H11	1.422	0.558	-1.364
H12	-0.016	-1.306	-2.119
H13	-1.422	-0.558	-1.364

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8382	1.8382	2.7017	2.7017	2.4264	2.4236	2.4264	2.4236	3.6685	3.0786	3.6685	3.0786
C2	1.8382		2.6899	1.5304	2.4551	1.0898	1.0882	3.3042	3.5335	2.1757	2.1584	3.4289	2.7674
C3	1.8382	2.6899		2.4551	1.5304	3.3042	3.5335	1.0898	1.0882	3.4289	2.7674	2.1757	2.1584
C4	2.7017	1.5304	2.4551		1.5303	2.1759	2.1906	2.8891	3.3981	1.0915	1.0921	2.1888	2.1586
C5	2.7017	2.4551	1.5304	1.5303		2.8891	3.3981	2.1759	2.1906	2.1888	2.1586	1.0915	1.0921
H6	2.4264	1.0898	3.3042	2.1759	2.8891		1.7673	4.1196	3.9306	2.4211	3.0492	3.9042	2.7789
H7	2.4236	1.0882	3.5335	2.1906	3.3981	1.7673		3.9306	4.4465	2.6847	2.4042	4.2690	3.8220
H8	2.4264	3.3042	1.0898	2.8891	2.1759	4.1196	3.9306		1.7673	3.9042	2.7789	2.4211	3.0492
H9	2.4236	3.5335	1.0882	3.3981	2.1906	3.9306	4.4465	1.7673		4.2690	3.8220	2.6847	2.4042
H10	3.6685	2.1757	3.4289	1.0915	2.1888	2.4211	2.6847	3.9042	4.2690		1.7629	2.6112	2.4721
H11	3.0786	2.1584	2.7674	1.0921	2.1586	3.0492	2.4042	2.7789	3.8220	1.7629		2.4721	3.0555
H12	3.6685	3.4289	2.1757	2.1888	1.0915	3.9042	4.2690	2.4211	2.6847	2.6112	2.4721		1.7629
H13	3.0786	2.7674	2.1584	2.1586	1.0921	2.7789	3.8220	3.0492	2.4042	2.4721	3.0555	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	42.975	H1	C3	C6	46.192
H1	C3	S13	100.456	H2	C3	C6	17.366
H2	C3	S13	68.605	C3	C6	H4	47.983
C3	C6	H5	27.581	C3	C6	C9	14.183
C3	S13	C12	66.513	H4	C6	H5	31.329
H4	C6	C9	59.673	H5	C6	C9	33.229
C6	C3	S13	56.590	C6	C9	H7	23.326
C6	C9	H8	83.379	C6	C9	C12	69.431
H7	C9	H8	61.725	H7	C9	C12	68.489
H8	C9	C12	61.903	C9	C12	H10	107.424
C9	C12	H11	95.570	C9	C12	S13	61.373
H10	C12	H11	40.466	H10	C12	S13	65.521
H11	C12	S13	90.771

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

using model chemistry: B3LYP/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	-0.151
2	C	-0.137
3	C	-0.137
4	C	-0.134
5	C	-0.134
6	H	0.098
7	H	0.101
8	H	0.098
9	H	0.101
10	H	0.073
11	H	0.074
12	H	0.073
13	H	0.074

	x	y	z
x	7.870	0.134	0.000
y	0.134	10.333	0.000
z	0.000	0.000	10.426

<r²>	140.025
(<r²>)^1/2	11.833

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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