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	hartrees
Energy at 0K	-555.309675
Energy at 298.15K	-555.319205
HF Energy	-555.309675
Nuclear repulsion energy	231.538544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3019	1.48
2	A	3005	2981	22.89
3	A	2987	2962	2.17
4	A	2968	2944	27.66
5	A	1499	1487	1.14
6	A	1474	1462	2.01
7	A	1340	1330	1.35
8	A	1283	1272	7.88
9	A	1217	1207	2.92
10	A	1126	1117	0.68
11	A	1025	1017	0.01
12	A	1015	1007	0.24
13	A	862	855	1.49
14	A	819	812	2.16
15	A	643	638	3.95
16	A	458	455	0.33
17	A	283	281	0.02
18	B	3044	3019	45.85
19	B	3015	2990	54.17
20	B	2988	2963	51.38
21	B	2967	2943	26.61
22	B	1485	1473	1.75
23	B	1478	1466	2.75
24	B	1318	1308	0.72
25	B	1263	1252	19.39
26	B	1193	1183	6.04
27	B	1052	1044	0.93
28	B	945	938	2.62
29	B	878	871	1.83
30	B	876	868	1.08
31	B	636	631	1.79
32	B	505	501	1.51
33	B	120	119	2.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.329
C2	0.000	1.361	0.054
C3	0.000	-1.361	0.054
C4	0.344	0.693	-1.298
C5	-0.344	-0.693	-1.298
H6	-0.996	1.833	0.021
H7	0.734	2.130	0.341
H8	0.996	-1.833	0.021
H9	-0.734	-2.130	0.341
H10	0.017	1.320	-2.145
H11	1.437	0.565	-1.382
H12	-0.017	-1.320	-2.145
H13	-1.437	-0.565	-1.382

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8649	1.8649	2.7385	2.7385	2.4617	2.4597	2.4617	2.4597	3.7162	3.1198	3.7162	3.1198
C2	1.8649		2.7229	1.5476	2.4834	1.1020	1.1003	3.3460	3.5788	2.1999	2.1826	3.4680	2.7999
C3	1.8649	2.7229		2.4834	1.5476	3.3460	3.5788	1.1020	1.1003	3.4680	2.7999	2.1999	2.1826
C4	2.7385	1.5476	2.4834		1.5469	2.1990	2.2142	2.9231	3.4370	1.1035	1.1040	2.2131	2.1821
C5	2.7385	2.4834	1.5476	1.5469		2.9231	3.4370	2.1990	2.2142	2.2131	2.1821	1.1035	1.1040
H6	2.4617	1.1020	3.3460	2.1990	2.9231		1.7836	4.1716	3.9839	2.4456	3.0816	3.9486	2.8130
H7	2.4597	1.1003	3.5788	2.2142	3.4370	1.7836		3.9839	4.5050	2.7109	2.4312	4.3175	3.8654
H8	2.4617	3.3460	1.1020	2.9231	2.1990	4.1716	3.9839		1.7836	3.9486	2.8130	2.4456	3.0816
H9	2.4597	3.5788	1.1003	3.4370	2.2142	3.9839	4.5050	1.7836		4.3175	3.8654	2.7109	2.4312
H10	3.7162	2.1999	3.4680	1.1035	2.2131	2.4456	2.7109	3.9486	4.3175		1.7807	2.6400	2.4997
H11	3.1198	2.1826	2.7999	1.1040	2.1821	3.0816	2.4312	2.8130	3.8654	1.7807		2.4997	3.0887
H12	3.7162	3.4680	2.1999	2.2131	1.1035	3.9486	4.3175	2.4456	2.7109	2.6400	2.4997		1.7807
H13	3.1198	2.7999	2.1826	2.1821	1.1040	2.8130	3.8654	3.0816	2.4312	2.4997	3.0887	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	43.110	H1	C3	C6	46.354
H1	C3	S13	100.560	H2	C3	C6	17.320
H2	C3	S13	68.592	C3	C6	H4	47.910
C3	C6	H5	27.537	C3	C6	C9	14.105
C3	S13	C12	66.535	H4	C6	H5	31.278
H4	C6	C9	59.497	H5	C6	C9	33.090
C6	C3	S13	56.572	C6	C9	H7	23.229
C6	C9	H8	83.331	C6	C9	C12	69.318
H7	C9	H8	61.755	H7	C9	C12	68.371
H8	C9	C12	61.939	C9	C12	H10	107.577
C9	C12	H11	95.692	C9	C12	S13	61.485
H10	C12	H11	40.426	H10	C12	S13	65.547
H11	C12	S13	90.776

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

using model chemistry: BLYP/6-31G*

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	0.037
2	C	-0.364
3	C	-0.364
4	C	-0.228
5	C	-0.228
6	H	0.155
7	H	0.157
8	H	0.155
9	H	0.157
10	H	0.128
11	H	0.134
12	H	0.128
13	H	0.134

	x	y	z
x	6.968	0.111	0.000
y	0.111	9.177	0.000
z	0.000	0.000	9.349

<r²>	143.140
(<r²>)^1/2	11.964

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

using model chemistry: BLYP/6-31G*

States and conformations

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