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	hartrees
Energy at 0K	-553.831725
Energy at 298.15K	-553.838444
Nuclear repulsion energy	215.067039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3143	5.34
2	A	3132	3114	1.10
3	A	3069	3051	8.48
4	A	3008	2990	28.06
5	A	2987	2970	14.63
6	A	2923	2906	40.70
7	A	1599	1590	15.58
8	A	1407	1399	1.38
9	A	1389	1381	1.88
10	A	1286	1278	0.59
11	A	1263	1255	3.89
12	A	1215	1208	13.77
13	A	1146	1139	2.35
14	A	1093	1087	0.84
15	A	1064	1058	1.11
16	A	995	990	4.43
17	A	954	949	2.33
18	A	908	903	3.18
19	A	866	861	1.04
20	A	824	819	2.62
21	A	769	765	22.93
22	A	669	665	12.84
23	A	651	647	17.94
24	A	630	626	21.27
25	A	485	482	0.55
26	A	395	393	2.66
27	A	158	157	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	-1.270	0.201
H2	-0.063	-1.537	1.278
H3	0.115	-2.177	-0.398
C4	-1.401	-0.561	-0.170
H5	-2.244	-0.969	0.424
H6	-1.654	-0.733	-1.244
C7	0.122	1.284	0.077
H8	0.511	2.309	0.154
C9	-1.176	0.916	0.062
H10	-2.003	1.637	0.125
S11	1.286	-0.047	-0.085

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1096	1.1060	1.5399	2.1913	2.1990	2.5654	3.6283	2.4470	3.4836	1.8593
H2	1.1096		1.8030	2.1999	2.4100	3.0877	3.0718	4.0479	2.9556	3.8948	2.4287
H3	1.1060	1.8030		2.2280	2.7754	2.4352	3.4942	4.5375	3.3839	4.3947	2.4508
C4	1.5399	2.1999	2.2280		1.1101	1.1163	2.4051	3.4633	1.5119	2.2980	2.7366
H5	2.1913	2.4100	2.7754	1.1101		1.7849	3.2864	4.2910	2.1974	2.6348	3.6842
H6	2.1990	3.0877	2.4352	1.1163	1.7849		2.9950	3.9869	2.1575	2.7595	3.2334
C7	2.5654	3.0718	3.4942	2.4051	3.2864	2.9950		1.0986	1.3495	2.1553	1.7758
H8	3.6283	4.0479	4.5375	3.4633	4.2910	3.9869	1.0986		2.1895	2.6027	2.4919
C9	2.4470	2.9556	3.3839	1.5119	2.1974	2.1575	1.3495	2.1895		1.0991	2.6480
H10	3.4836	3.8948	4.3947	2.2980	2.6348	2.7595	2.1553	2.6027	1.0991		3.7016
S11	1.8593	2.4287	2.4508	2.7366	3.6842	3.2334	1.7758	2.4919	2.6480	3.7016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.516	C1	C4	H6	110.759
C1	C4	C9	106.607	C1	S11	C7	89.746
H2	C1	H3	108.928	H2	C1	C4	111.219
H2	C1	S11	107.060	H3	C1	C4	113.708
H3	C1	S11	108.812	C4	C1	S11	106.863
C4	C9	C7	114.268	C4	C9	H10	122.523
H5	C4	H6	106.593	H5	C4	C9	112.978
H6	C4	C9	109.433	C7	C9	H10	123.004
H8	C7	C9	126.543	H8	C7	S11	118.287
C9	C7	S11	115.151

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.127
2	H	0.073
3	H	0.059
4	C	0.002
5	H	0.038
6	H	0.047
7	C	-0.080
8	H	0.024
9	C	-0.027
10	H	-0.009
11	S	0.001

	x	y	z	Total
	-1.383	-0.409	0.152	1.451
CHELPG
AIM
ESP

	x	y	z
x	10.695	0.060	-0.112
y	0.060	9.302	0.121
z	-0.112	0.121	5.440

<r²>	129.189
(<r²>)^1/2	11.366

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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