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	hartrees
Energy at 0K	-36.341201
Energy at 298.15K	-36.348005
Nuclear repulsion energy	86.209247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3103	13.58
2	A	3168	3071	6.02
3	A	3117	3021	22.24
4	A	3057	2963	61.85
5	A	3040	2947	12.50
6	A	2984	2892	56.07
7	A	1611	1562	16.13
8	A	1502	1456	0.87
9	A	1483	1438	1.79
10	A	1337	1296	0.41
11	A	1320	1280	4.92
12	A	1273	1234	19.70
13	A	1200	1164	2.03
14	A	1140	1105	0.75
15	A	1112	1078	1.04
16	A	1011	980	5.85
17	A	985	955	3.40
18	A	906	878	1.76
19	A	901	873	1.96
20	A	851	825	2.14
21	A	781	757	22.47
22	A	685	664	26.08
23	A	669	649	33.39
24	A	641	622	11.19
25	A	494	479	0.43
26	A	398	386	2.29
27	A	161	156	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.102	-0.663	0.177
H2	-1.335	-0.808	1.238
H3	-1.867	-1.157	-0.428
C4	-0.938	0.845	-0.155
H5	-1.611	1.450	0.468
H6	-1.207	1.042	-1.206
C7	1.357	0.119	0.050
H8	2.441	0.145	0.122
C9	0.531	1.180	0.070
H10	0.884	2.206	0.161
S11	0.551	-1.467	-0.153

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0962	1.0938	1.5518	2.1927	2.1979	2.5827	3.6341	2.4637	3.4885	1.8672
H2	1.0962		1.7833	2.1975	2.4021	3.0685	3.0852	4.0517	2.9662	3.8948	2.4344
H3	1.0938	1.7833		2.2235	2.7692	2.4249	3.4998	4.5341	3.3849	4.3844	2.4529
C4	1.5518	2.1975	2.2235		1.0984	1.1030	2.4160	3.4625	1.5235	2.2964	2.7495
H5	2.1927	2.4021	2.7692	1.0984		1.7700	3.2792	4.2710	2.1946	2.6244	3.6833
H6	2.1979	3.0685	2.4249	1.1030	1.7700		3.0002	3.9844	2.1598	2.7553	3.2392
C7	2.5827	3.0852	3.4998	2.4160	3.2792	3.0002		1.0871	1.3449	2.1426	1.7901
H8	3.6341	4.0517	4.5341	3.4625	4.2710	3.9844	1.0871		2.1736	2.5833	2.4993
C9	2.4637	2.9662	3.3849	1.5235	2.1946	2.1598	1.3449	2.1736		1.0888	2.6559
H10	3.4885	3.8948	4.3844	2.2964	2.6244	2.7553	2.1426	2.5833	1.0888		3.7007
S11	1.8672	2.4344	2.4529	2.7495	3.6833	3.2392	1.7901	2.4993	2.6559	3.7007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.498	C1	C4	H6	110.631
C1	C4	C9	106.475	C1	S11	C7	89.828
H2	C1	H3	109.036	H2	C1	C4	111.000
H2	C1	S11	107.611	H3	C1	C4	113.244
H3	C1	S11	109.061	C4	C1	S11	106.704
C4	C9	C7	114.622	C4	C9	H10	122.179
H5	C4	H6	107.030	H5	C4	C9	112.652
H6	C4	C9	109.593	C7	C9	H10	123.036
H8	C7	C9	126.363	H8	C7	S11	118.547
C9	C7	S11	115.075

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

using model chemistry: B3LYP/CEP-121G*

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	C	-0.414
2	H	0.190
3	H	0.193
4	C	-0.307
5	H	0.169
6	H	0.164
7	C	-0.217
8	H	0.212
9	C	-0.167
10	H	0.189
11	S	-0.013

	x	y	z	Total
	-0.968	1.330	0.229	1.661
CHELPG
AIM
ESP

	x	y	z
x	9.909	-0.711	-0.019
y	-0.711	10.925	0.281
z	-0.019	0.281	6.314

<r²>	94.838
(<r²>)^1/2	9.738

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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