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	hartrees
Energy at 0K	-552.283576
Energy at 298.15K	-552.290395
Nuclear repulsion energy	217.820700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3126	1.66
2	A	3147	3100	0.52
3	A	3084	3038	4.24
4	A	3028	2983	14.60
5	A	2994	2949	16.85
6	A	2926	2882	34.02
7	A	1615	1591	19.75
8	A	1416	1394	4.32
9	A	1398	1377	7.94
10	A	1297	1278	1.22
11	A	1273	1254	2.78
12	A	1225	1207	18.09
13	A	1158	1141	4.28
14	A	1102	1085	1.21
15	A	1071	1055	2.79
16	A	1011	995	5.59
17	A	970	955	3.87
18	A	930	916	3.91
19	A	872	858	0.98
20	A	843	830	2.20
21	A	793	781	30.11
22	A	681	671	4.69
23	A	668	658	21.53
24	A	633	624	47.94
25	A	490	483	0.86
26	A	408	402	3.15
27	A	191	188	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	-1.244	0.228
H2	-0.082	-1.453	1.313
H3	0.125	-2.179	-0.317
C4	-1.369	-0.561	-0.192
H5	-2.232	-0.990	0.347
H6	-1.559	-0.715	-1.277
C7	0.120	1.268	0.085
H8	0.502	2.289	0.169
C9	-1.169	0.898	0.070
H10	-1.996	1.611	0.136
S11	1.264	-0.045	-0.095

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1051	1.1006	1.5185	2.1712	2.1752	2.5238	3.5810	2.4083	3.4402	1.8293
H2	1.1051		1.7957	2.1715	2.4024	3.0710	2.9914	3.9559	2.8724	3.7994	2.4030
H3	1.1006	1.7957		2.2056	2.7221	2.4291	3.4699	4.5097	3.3600	4.3668	2.4286
C4	1.5185	2.1715	2.2056		1.1043	1.1121	2.3746	3.4286	1.4956	2.2848	2.6854
H5	2.1712	2.4024	2.7221	1.1043		1.7791	3.2712	4.2737	2.1844	2.6208	3.6491
H6	2.1752	3.0710	2.4291	1.1121	1.7791		2.9330	3.9191	2.1368	2.7565	3.1329
C7	2.5238	2.9914	3.4699	2.3746	3.2712	2.9330		1.0936	1.3413	2.1443	1.7515
H8	3.5810	3.9559	4.5097	3.4286	4.2737	3.9191	1.0936		2.1772	2.5891	2.4697
C9	2.4083	2.8724	3.3600	1.4956	2.1844	2.1368	1.3413	2.1772		1.0941	2.6155
H10	3.4402	3.7994	4.3668	2.2848	2.6208	2.7565	2.1443	2.5891	1.0941		3.6647
S11	1.8293	2.4030	2.4286	2.6854	3.6491	3.1329	1.7515	2.4697	2.6155	3.6647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.767	C1	C4	H6	110.616
C1	C4	C9	106.072	C1	S11	C7	89.601
H2	C1	H3	109.000	H2	C1	C4	110.735
H2	C1	S11	107.365	H3	C1	C4	113.777
H3	C1	S11	109.440	C4	C1	S11	106.302
C4	C9	C7	113.546	C4	C9	H10	123.077
H5	C4	H6	106.786	H5	C4	C9	113.465
H6	C4	C9	109.170	C7	C9	H10	123.072
H8	C7	C9	126.496	H8	C7	S11	118.639
C9	C7	S11	114.841

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

using model chemistry: LSDA/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	C	-0.551
2	H	0.232
3	H	0.217
4	C	-0.430
5	H	0.193
6	H	0.204
7	C	-0.248
8	H	0.191
9	C	-0.055
10	H	0.165
11	S	0.083

	x	y	z	Total
	-1.534	-0.488	0.167	1.618
CHELPG
AIM
ESP

	x	y	z
x	11.765	-0.041	-0.086
y	-0.041	9.800	0.166
z	-0.086	0.166	7.534

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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