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	hartrees
Energy at 0K	-555.348184
Energy at 298.15K	-555.357790
HF Energy	-555.348184
Nuclear repulsion energy	233.412087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3021	2.25
2	A	3039	2987	27.80
3	A	3010	2958	0.10
4	A	2993	2942	35.45
5	A	1486	1461	0.37
6	A	1459	1434	4.30
7	A	1335	1312	0.47
8	A	1281	1259	4.74
9	A	1217	1196	2.25
10	A	1129	1109	0.89
11	A	1030	1013	0.00
12	A	1026	1008	0.16
13	A	872	857	1.92
14	A	824	810	2.46
15	A	660	648	3.77
16	A	466	458	0.32
17	A	293	288	0.01
18	B	3074	3022	41.30
19	B	3049	2996	48.97
20	B	3010	2958	69.64
21	B	2992	2941	35.15
22	B	1471	1446	1.43
23	B	1463	1438	5.73
24	B	1311	1288	0.27
25	B	1261	1239	20.26
26	B	1196	1175	5.64
27	B	1056	1038	0.70
28	B	953	936	3.19
29	B	884	869	2.81
30	B	884	869	0.21
31	B	652	641	1.41
32	B	512	504	1.16
33	B	117	115	2.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.321
C2	0.000	1.353	0.049
C3	0.000	-1.353	0.049
C4	0.350	0.684	-1.288
C5	-0.350	-0.684	-1.288
H6	-0.997	1.812	0.014
H7	0.729	2.118	0.342
H8	0.997	-1.812	0.014
H9	-0.729	-2.118	0.342
H10	0.036	1.311	-2.136
H11	1.439	0.542	-1.358
H12	-0.036	-1.311	-2.136
H13	-1.439	-0.542	-1.358

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
S1		1.8571	1.8571	2.7202	2.7202	2.4465	2.4447	2.4465	2.4447	3.6974	3.0888	3.6974	3.0888
C2	1.8571		2.7062	1.5358	2.4620	1.0984	1.0966	3.3185	3.5589	2.1858	2.1699	3.4457	2.7642
C3	1.8571	2.7062		2.4620	1.5358	3.3185	3.5589	1.0984	1.0966	3.4457	2.7642	2.1858	2.1699
C4	2.7202	1.5358	2.4620		1.5368	2.1872	2.2040	2.8888	3.4167	1.0999	1.1006	2.2017	2.1698
C5	2.7202	2.4620	1.5358	1.5368		2.8888	3.4167	2.1872	2.2040	2.2017	2.1698	1.0999	1.1006
H6	2.4465	1.0984	3.3185	2.1872	2.8888		1.7839	4.1364	3.9525	2.4378	3.0711	3.9113	2.7598
H7	2.4447	1.0966	3.5589	2.2040	3.4167	1.7839		3.9525	4.4800	2.6965	2.4242	4.2992	3.8294
H8	2.4465	3.3185	1.0984	2.8888	2.1872	4.1364	3.9525		1.7839	3.9113	2.7598	2.4378	3.0711
H9	2.4447	3.5589	1.0966	3.4167	2.2040	3.9525	4.4800	1.7839		4.2992	3.8294	2.6965	2.4242
H10	3.6974	2.1858	3.4457	1.0999	2.2017	2.4378	2.6965	3.9113	4.2992		1.7790	2.6228	2.4929
H11	3.0888	2.1699	2.7642	1.1006	2.1698	3.0711	2.4242	2.7598	3.8294	1.7790		2.4929	3.0753
H12	3.6974	3.4457	2.1858	2.2017	1.0999	3.9113	4.2992	2.4378	2.6965	2.6228	2.4929		1.7790
H13	3.0888	2.7642	2.1699	2.1698	1.1006	2.7598	3.8294	3.0711	2.4242	2.4929	3.0753	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	43.096	H1	C3	C6	46.424
H1	C3	S13	100.216	H2	C3	C6	17.443
H2	C3	S13	68.376	C3	C6	H4	47.927
C3	C6	H5	27.590	C3	C6	C9	14.192
C3	S13	C12	66.394	H4	C6	H5	31.452
H4	C6	C9	59.638	H5	C6	C9	33.182
C6	C3	S13	56.176	C6	C9	H7	23.358
C6	C9	H8	83.254	C6	C9	C12	69.284
H7	C9	H8	61.610	H7	C9	C12	68.475
H8	C9	C12	61.923	C9	C12	H10	107.614
C9	C12	H11	95.360	C9	C12	S13	61.521
H10	C12	H11	40.562	H10	C12	S13	65.592
H11	C12	S13	90.677

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

using model chemistry: B97D3/6-31+G**

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	0.015
2	C	-0.418
3	C	-0.418
4	C	-0.276
5	C	-0.276
6	H	0.184
7	H	0.182
8	H	0.184
9	H	0.182
10	H	0.157
11	H	0.164
12	H	0.157
13	H	0.164

	x	y	z
x	8.398	0.143	0.000
y	0.143	10.164	0.000
z	0.000	0.000	10.651

<r²>	141.455
(<r²>)^1/2	11.893

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

using model chemistry: B97D3/6-31+G**

States and conformations

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