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	hartrees
Energy at 0K	-554.137598
Energy at 298.15K	-554.144461
Nuclear repulsion energy	216.260345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3123	5.11
2	A	3206	3093	1.49
3	A	3148	3036	8.64
4	A	3086	2977	31.20
5	A	3068	2959	12.38
6	A	3011	2904	40.01
7	A	1649	1590	18.29
8	A	1466	1414	1.72
9	A	1447	1395	3.20
10	A	1331	1284	0.60
11	A	1311	1264	3.84
12	A	1261	1216	14.22
13	A	1189	1147	2.51
14	A	1133	1093	1.11
15	A	1104	1065	0.69
16	A	1021	985	5.05
17	A	990	955	3.27
18	A	929	896	3.42
19	A	907	875	0.60
20	A	852	821	1.91
21	A	793	765	25.56
22	A	696	671	15.75
23	A	676	652	27.72
24	A	652	629	20.31
25	A	500	483	0.42
26	A	407	393	1.93
27	A	156	150	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	-1.267	0.197
H2	-0.056	-1.544	1.259
H3	0.117	-2.158	-0.410
C4	-1.392	-0.563	-0.165
H5	-2.221	-0.960	0.439
H6	-1.654	-0.740	-1.223
C7	0.116	1.282	0.077
H8	0.497	2.299	0.156
C9	-1.170	0.911	0.057
H10	-1.993	1.623	0.121
S11	1.278	-0.044	-0.083

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0982	1.0956	1.5352	2.1791	2.1864	2.5586	3.6122	2.4406	3.4680	1.8469
H2	1.0982		1.7873	2.1856	2.3872	3.0596	3.0681	4.0369	2.9520	3.8827	2.4156
H3	1.0956	1.7873		2.2096	2.7605	2.4094	3.4738	4.5089	3.3602	4.3620	2.4343
C4	1.5352	2.1856	2.2096		1.0996	1.1045	2.3952	3.4445	1.5069	2.2845	2.7216
H5	2.1791	2.3872	2.7605	1.0996		1.7700	3.2588	4.2535	2.1800	2.6123	3.6544
H6	2.1864	3.0596	2.4094	1.1045	1.7700		2.9854	3.9708	2.1445	2.7398	3.2219
C7	2.5586	3.0681	3.4738	2.3952	3.2588	2.9854		1.0893	1.3388	2.1375	1.7694
H8	3.6122	4.0369	4.5089	3.4445	4.2535	3.9708	1.0893		2.1717	2.5810	2.4809
C9	2.4406	2.9520	3.3602	1.5069	2.1800	2.1445	1.3388	2.1717		1.0903	2.6310
H10	3.4680	3.8827	4.3620	2.2845	2.6123	2.7398	2.1375	2.5810	1.0903		3.6768
S11	1.8469	2.4156	2.4343	2.7216	3.6544	3.2219	1.7694	2.4809	2.6310	3.6768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.505	C1	C4	H6	110.792
C1	C4	C9	106.696	C1	S11	C7	90.039
H2	C1	H3	109.117	H2	C1	C4	111.100
H2	C1	S11	107.474	H3	C1	C4	113.198
H3	C1	S11	108.950	C4	C1	S11	106.803
C4	C9	C7	114.517	C4	C9	H10	122.383
H5	C4	H6	106.852	H5	C4	C9	112.584
H6	C4	C9	109.455	C7	C9	H10	122.955
H8	C7	C9	126.560	H8	C7	S11	118.462
C9	C7	S11	114.959

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

using model chemistry: B3PW91/aug-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	0.219
2	H	-0.182
3	H	-0.133
4	C	0.483
5	H	-0.162
6	H	-0.190
7	C	0.052
8	H	-0.475
9	C	0.563
10	H	-0.412
11	S	0.237

	x	y	z	Total
	-1.620	-0.428	0.169	1.684
CHELPG
AIM
ESP

	x	y	z
x	11.958	0.013	-0.095
y	0.013	10.221	0.106
z	-0.095	0.106	7.701

<r²>	128.258
(<r²>)^1/2	11.325

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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