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	hartrees
Energy at 0K	-554.099177
Energy at 298.15K	-554.106032
Nuclear repulsion energy	216.509339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3113	7.39
2	A	3221	3081	2.83
3	A	3161	3025	9.88
4	A	3098	2964	39.31
5	A	3084	2950	7.17
6	A	3023	2892	38.86
7	A	1671	1599	12.34
8	A	1515	1449	1.13
9	A	1496	1431	1.87
10	A	1359	1301	0.42
11	A	1340	1282	3.49
12	A	1294	1238	16.23
13	A	1220	1167	2.20
14	A	1161	1111	0.49
15	A	1132	1083	1.35
16	A	1035	990	5.58
17	A	1010	966	2.78
18	A	933	893	2.84
19	A	922	882	1.48
20	A	866	828	1.84
21	A	801	767	23.52
22	A	705	674	14.89
23	A	685	656	29.99
24	A	659	630	15.35
25	A	505	483	0.61
26	A	408	390	2.87
27	A	152	145	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-1.266	0.193
H2	-0.055	-1.552	1.249
H3	0.116	-2.153	-0.415
C4	-1.394	-0.562	-0.162
H5	-2.215	-0.961	0.445
H6	-1.662	-0.743	-1.215
C7	0.116	1.279	0.075
H8	0.495	2.292	0.154
C9	-1.168	0.912	0.057
H10	-1.990	1.620	0.119
S11	1.277	-0.043	-0.082

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0949	1.0923	1.5373	2.1772	2.1856	2.5546	3.6036	2.4408	3.4643	1.8434
H2	1.0949		1.7778	2.1828	2.3790	3.0513	3.0697	4.0351	2.9548	3.8832	2.4138
H3	1.0923	1.7778		2.2084	2.7559	2.4067	3.4671	4.4979	3.3567	4.3538	2.4319
C4	1.5373	2.1828	2.2084		1.0968	1.1016	2.3926	3.4373	1.5069	2.2790	2.7224
H5	2.1772	2.3790	2.7559	1.0968		1.7640	3.2543	4.2448	2.1808	2.6117	3.6496
H6	2.1856	3.0513	2.4067	1.1016	1.7640		2.9853	3.9671	2.1445	2.7330	3.2269
C7	2.5546	3.0697	3.4671	2.3926	3.2543	2.9853		1.0849	1.3358	2.1333	1.7665
H8	3.6036	4.0351	4.4979	3.4373	4.2448	3.9671	1.0849		2.1639	2.5743	2.4738
C9	2.4408	2.9548	3.3567	1.5069	2.1808	2.1445	1.3358	2.1639		1.0861	2.6290
H10	3.4643	3.8832	4.3538	2.2790	2.6117	2.7330	2.1333	2.5743	1.0861		3.6711
S11	1.8434	2.4138	2.4319	2.7224	3.6496	3.2269	1.7665	2.4738	2.6290	3.6711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.370	C1	C4	H6	110.752
C1	C4	C9	106.602	C1	S11	C7	90.067
H2	C1	H3	108.747	H2	C1	C4	110.929
H2	C1	S11	107.739	H3	C1	C4	113.156
H3	C1	S11	109.181	C4	C1	S11	106.930
C4	C9	C7	114.504	C4	C9	H10	122.188
H5	C4	H6	106.717	H5	C4	C9	112.825
H6	C4	C9	109.622	C7	C9	H10	123.156
H8	C7	C9	126.431	H8	C7	S11	118.391
C9	C7	S11	115.164

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.491	-0.140
2	H	0.208	0.106
3	H	0.204	0.114
4	C	-0.352	0.034
5	H	0.181	0.037
6	H	0.186	0.040
7	C	-0.337	-0.271
8	H	0.199	0.226
9	C	-0.117	-0.107
10	H	0.169	0.100
11	S	0.149	-0.138

	x	y	z	Total
	-1.692	-0.358	0.211	1.742
CHELPG
AIM
ESP	-1.662	-0.364	0.250	1.719

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	127.605
(<r²>)^1/2	11.296

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)