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	hartrees
Energy at 0K	-555.458832
Energy at 298.15K	-555.468616
HF Energy	-555.458832
Nuclear repulsion energy	235.799914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3009	1.05
2	A	3110	2973	24.91
3	A	3086	2950	0.52
4	A	3062	2927	21.67
5	A	1526	1459	0.42
6	A	1499	1433	5.34
7	A	1379	1319	0.21
8	A	1315	1257	0.77
9	A	1249	1194	1.84
10	A	1165	1114	1.44
11	A	1061	1014	0.15
12	A	1056	1010	0.00
13	A	905	865	1.88
14	A	851	813	2.29
15	A	704	673	3.09
16	A	482	461	0.07
17	A	290	277	0.01
18	B	3148	3009	29.45
19	B	3117	2980	42.61
20	B	3086	2950	48.72
21	B	3063	2928	27.59
22	B	1513	1446	1.39
23	B	1500	1434	6.47
24	B	1350	1291	0.46
25	B	1291	1234	15.06
26	B	1234	1180	3.79
27	B	1087	1040	0.62
28	B	988	945	3.25
29	B	914	874	0.62
30	B	908	868	2.18
31	B	699	668	1.12
32	B	530	507	1.06
33	B	121	116	2.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.303
C2	0.000	1.340	0.056
C3	0.000	-1.340	0.056
C4	0.344	0.680	-1.276
C5	-0.344	-0.680	-1.276
H6	-0.987	1.799	0.023
H7	0.727	2.094	0.345
H8	0.987	-1.799	0.023
H9	-0.727	-2.094	0.345
H10	0.023	1.301	-2.113
H11	1.424	0.546	-1.354
H12	-0.023	-1.301	-2.113
H13	-1.424	-0.546	-1.354

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8303	1.8303	2.6894	2.6894	2.4179	2.4150	2.4179	2.4150	3.6554	3.0634	3.6554	3.0634
C2	1.8303		2.6790	1.5253	2.4437	1.0890	1.0873	3.2898	3.5218	2.1691	2.1552	3.4171	2.7513
C3	1.8303	2.6790		2.4437	1.5253	3.2898	3.5218	1.0890	1.0873	3.4171	2.7513	2.1691	2.1552
C4	2.6894	1.5253	2.4437		1.5245	2.1704	2.1851	2.8718	3.3873	1.0903	1.0915	2.1820	2.1531
C5	2.6894	2.4437	1.5253	1.5245		2.8718	3.3873	2.1704	2.1851	2.1820	2.1531	1.0903	1.0915
H6	2.4179	1.0890	3.2898	2.1704	2.8718		1.7689	4.1031	3.9147	2.4148	3.0463	3.8861	2.7539
H7	2.4150	1.0873	3.5218	2.1851	3.3873	1.7689		3.9147	4.4338	2.6771	2.4020	4.2584	3.8059
H8	2.4179	3.2898	1.0890	2.8718	2.1704	4.1031	3.9147		1.7689	3.8861	2.7539	2.4148	3.0463
H9	2.4150	3.5218	1.0873	3.3873	2.1851	3.9147	4.4338	1.7689		4.2584	3.8059	2.6771	2.4020
H10	3.6554	2.1691	3.4171	1.0903	2.1820	2.4148	2.6771	3.8861	4.2584		1.7637	2.6028	2.4663
H11	3.0634	2.1552	2.7513	1.0915	2.1531	3.0463	2.4020	2.7539	3.8059	1.7637		2.4663	3.0506
H12	3.6554	3.4171	2.1691	2.1820	1.0903	3.8861	4.2584	2.4148	2.6771	2.6028	2.4663		1.7637
H13	3.0634	2.7513	2.1552	2.1531	1.0915	2.7539	3.8059	3.0463	2.4020	2.4663	3.0506	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	42.958	H1	C3	C6	46.257
H1	C3	S13	100.146	H2	C3	C6	17.469
H2	C3	S13	68.393	C3	C6	H4	47.967
C3	C6	H5	27.611	C3	C6	C9	14.241
C3	S13	C12	66.341	H4	C6	H5	31.459
H4	C6	C9	59.745	H5	C6	C9	33.278
C6	C3	S13	56.224	C6	C9	H7	23.419
C6	C9	H8	83.289	C6	C9	C12	69.355
H7	C9	H8	61.591	H7	C9	C12	68.523
H8	C9	C12	61.875	C9	C12	H10	107.508
C9	C12	H11	95.369	C9	C12	S13	61.488
H10	C12	H11	40.610	H10	C12	S13	65.530
H11	C12	S13	90.744

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.137
2	C	-0.158
3	C	-0.158
4	C	-0.180
5	C	-0.180
6	H	0.106
7	H	0.105
8	H	0.106
9	H	0.105
10	H	0.099
11	H	0.096
12	H	0.099
13	H	0.096

	x	y	z
x	7.540	0.123	0.000
y	0.123	9.994	0.000
z	0.000	0.000	10.113

<r²>	138.769
(<r²>)^1/2	11.780

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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