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	hartrees
Energy at 0K	-555.409454
Energy at 298.15K	-555.419085
HF Energy	-555.409454
Nuclear repulsion energy	233.722652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3020	2.04
2	A	3028	2985	26.95
3	A	3004	2960	0.95
4	A	2986	2943	29.12
5	A	1484	1463	0.08
6	A	1460	1438	4.45
7	A	1338	1319	0.40
8	A	1280	1262	3.92
9	A	1220	1202	2.18
10	A	1128	1112	0.80
11	A	1028	1013	0.03
12	A	1022	1008	0.10
13	A	871	858	1.90
14	A	823	811	1.97
15	A	658	648	3.74
16	A	466	459	0.38
17	A	295	291	0.01
18	B	3065	3021	46.85
19	B	3037	2994	50.63
20	B	3004	2961	61.77
21	B	2986	2943	30.58
22	B	1469	1448	2.18
23	B	1464	1443	4.92
24	B	1316	1297	0.34
25	B	1265	1247	19.15
26	B	1195	1178	6.06
27	B	1057	1042	1.04
28	B	952	939	2.94
29	B	886	873	0.73
30	B	882	869	2.15
31	B	649	640	1.48
32	B	514	506	1.24
33	B	118	116	1.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.322
C2	0.000	1.353	0.046
C3	0.000	-1.353	0.046
C4	0.349	0.682	-1.285
C5	-0.349	-0.682	-1.285
H6	-0.995	1.808	0.012
H7	0.728	2.114	0.338
H8	0.995	-1.808	0.012
H9	-0.728	-2.114	0.338
H10	0.038	1.305	-2.133
H11	1.435	0.539	-1.354
H12	-0.038	-1.305	-2.133
H13	-1.435	-0.539	-1.354

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8595	1.8595	2.7172	2.7172	2.4445	2.4430	2.4445	2.4430	3.6930	3.0837	3.6930	3.0837
C2	1.8595		2.7051	1.5306	2.4563	1.0950	1.0933	3.3138	3.5546	2.1795	2.1634	3.4365	2.7563
C3	1.8595	2.7051		2.4563	1.5306	3.3138	3.5546	1.0950	1.0933	3.4365	2.7563	2.1795	2.1634
C4	2.7172	1.5306	2.4563		1.5329	2.1812	2.1976	2.8810	3.4082	1.0970	1.0975	2.1947	2.1637
C5	2.7172	2.4563	1.5306	1.5329		2.8810	3.4082	2.1812	2.1976	2.1947	2.1637	1.0970	1.0975
H6	2.4445	1.0950	3.3138	2.1812	2.8810		1.7800	4.1278	3.9452	2.4331	3.0631	3.8995	2.7510
H7	2.4430	1.0933	3.5546	2.1976	3.4082	1.7800		3.9452	4.4723	2.6902	2.4176	4.2876	3.8187
H8	2.4445	3.3138	1.0950	2.8810	2.1812	4.1278	3.9452		1.7800	3.8995	2.7510	2.4331	3.0631
H9	2.4430	3.5546	1.0933	3.4082	2.1976	3.9452	4.4723	1.7800		4.2876	3.8187	2.6902	2.4176
H10	3.6930	2.1795	3.4365	1.0970	2.1947	2.4331	2.6902	3.8995	4.2876		1.7738	2.6106	2.4855
H11	3.0837	2.1634	2.7563	1.0975	2.1637	3.0631	2.4176	2.7510	3.8187	1.7738		2.4855	3.0665
H12	3.6930	3.4365	2.1795	2.1947	1.0970	3.8995	4.2876	2.4331	2.6902	2.6106	2.4855		1.7738
H13	3.0837	2.7563	2.1634	2.1637	1.0975	2.7510	3.8187	3.0631	2.4176	2.4855	3.0665	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	43.332	H1	C3	C6	46.628
H1	C3	S13	99.812	H2	C3	C6	17.488
H2	C3	S13	67.915	C3	C6	H4	47.826
C3	C6	H5	27.487	C3	C6	C9	14.180
C3	S13	C12	66.369	H4	C6	H5	31.568
H4	C6	C9	59.611	H5	C6	C9	33.137
C6	C3	S13	55.633	C6	C9	H7	23.352
C6	C9	H8	83.070	C6	C9	C12	69.032
H7	C9	H8	61.466	H7	C9	C12	68.406
H8	C9	C12	62.071	C9	C12	H10	107.956
C9	C12	H11	95.009	C9	C12	S13	61.604
H10	C12	H11	40.645	H10	C12	S13	65.883
H11	C12	S13	90.519

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

using model chemistry: B97D3/TZVP

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	-0.063
2	C	-0.263
3	C	-0.263
4	C	-0.225
5	C	-0.225
6	H	0.134
7	H	0.143
8	H	0.134
9	H	0.143
10	H	0.126
11	H	0.116
12	H	0.126
13	H	0.116

<r²>	140.983
(<r²>)^1/2	11.874

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

using model chemistry: B97D3/TZVP

States and conformations

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