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	hartrees
Energy at 0K	-591.610947
Energy at 298.15K	-591.622719
HF Energy	-591.610947
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3070	15.74
2	A	3115	3062	11.55
3	A	3081	3029	25.16
4	A	3066	3014	45.70
5	A	3063	3011	11.36
6	A	3051	3000	8.30
7	A	3049	2997	28.59
8	A	3014	2963	30.07
9	A	3001	2950	7.92
10	A	2998	2947	24.91
11	A	1550	1523	6.55
12	A	1534	1508	3.56
13	A	1514	1488	4.77
14	A	1503	1478	4.24
15	A	1498	1473	7.53
16	A	1429	1404	13.95
17	A	1377	1354	3.04
18	A	1337	1314	9.12
19	A	1309	1287	4.06
20	A	1292	1270	5.66
21	A	1242	1220	3.60
22	A	1222	1201	12.84
23	A	1176	1156	1.38
24	A	1141	1122	0.40
25	A	1086	1068	0.90
26	A	1062	1044	2.28
27	A	1023	1006	0.81
28	A	980	964	1.28
29	A	948	932	0.56
30	A	912	897	2.08
31	A	883	868	3.18
32	A	840	826	1.33
33	A	783	770	3.17
34	A	682	670	7.80
35	A	619	609	5.00
36	A	556	547	2.15
37	A	478	470	0.43
38	A	381	375	0.42
39	A	356	350	0.12
40	A	251	246	0.14
41	A	194	190	0.12
42	A	121	118	3.27

Atom	x (Å)	y (Å)	z (Å)
S1	-1.506	-0.437	-0.265
C2	1.813	-0.363	-0.889
H3	1.046	-0.336	-1.675
H4	2.553	0.429	-1.078
H5	2.323	-1.337	-0.939
C6	-0.005	-1.172	0.698
H7	0.207	-2.161	0.276
H8	-0.292	-1.254	1.752
C9	1.154	-0.174	0.494
H10	1.903	-0.327	1.288
C11	-0.692	1.313	-0.305
H12	-1.441	2.040	0.026
H13	-0.393	1.516	-1.339
C14	0.522	1.235	0.643
H15	0.184	1.371	1.681
H16	1.252	2.021	0.400

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3779	2.9169	4.2292	3.9902	1.9284	2.4894	2.4919	2.7780	3.7475	1.9304	2.4945	2.4911	2.7800	3.1485	3.7535
C2	3.3779		1.0989	1.1002	1.1002	2.5455	2.6778	3.4931	1.5440	2.1789	3.0706	4.1476	2.9329	2.5626	3.5025	2.7673
H3	2.9169	1.0989		1.7926	1.7811	2.7264	2.7999	3.7918	2.1779	3.0844	2.7602	3.8373	2.3696	2.8487	3.8630	3.1469
H4	4.2292	1.1002	1.7926		1.7861	3.5021	3.7480	4.3521	2.1900	2.5679	3.4516	4.4465	3.1513	2.7820	3.7573	2.5322
H5	3.9902	1.1002	1.7811	1.7861		2.8507	2.5756	3.7536	2.1850	2.4812	4.0640	5.1480	3.9592	3.5157	4.3330	3.7702
C6	1.9284	2.5455	2.7264	3.5021	2.8507		1.0956	1.0960	1.5429	2.1690	2.7670	3.5820	3.3950	2.4645	2.7336	3.4449
H7	2.4894	2.6778	2.7999	3.7480	2.5756	1.0956		1.8032	2.2117	2.6954	3.6355	4.5194	4.0606	3.4298	3.8016	4.3125
H8	2.4919	3.4931	3.7918	4.3521	3.7536	1.0960	1.8032		2.1996	2.4275	3.3142	3.8921	4.1519	2.8434	2.6688	3.8651
C9	2.7780	1.5440	2.1779	2.1900	2.1850	1.5429	2.2117	2.1996		1.1024	2.5019	3.4430	2.9343	1.5511	2.1765	2.1995
H10	3.7475	2.1789	3.0844	2.5679	2.4812	2.1690	2.6954	2.4275	1.1024		3.4592	4.2873	3.9460	2.1826	2.4483	2.5938
C11	1.9304	3.0706	2.7602	3.4516	4.0640	2.7670	3.6355	3.3142	2.5019	3.4592		1.0947	1.0950	1.5424	2.1722	2.1859
H12	2.4945	4.1476	3.8373	4.4465	5.1480	3.5820	4.5194	3.8921	3.4430	4.2873	1.0947		1.7988	2.2096	2.4144	2.7193
H13	2.4911	2.9329	2.3696	3.1513	3.9592	3.3950	4.0606	4.1519	2.9343	3.9460	1.0950	1.7988		2.2009	3.0783	2.4461
C14	2.7800	2.5626	2.8487	2.7820	3.5157	2.4645	3.4298	2.8434	1.5511	2.1826	1.5424	2.2096	2.2009		1.1004	1.1006
H15	3.1485	3.5025	3.8630	3.7573	4.3330	2.7336	3.8016	2.6688	2.1765	2.4483	2.1722	2.4144	3.0783	1.1004		1.7905
H16	3.7535	2.7673	3.1469	2.5322	3.7702	3.4449	4.3125	3.8651	2.1995	2.5938	2.1859	2.7193	2.4461	1.1006	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.954	S1	C6	H8	109.325
S1	C6	C9	106.515	S1	C11	H12	109.309
S1	C11	H13	109.344	S1	C11	C14	106.201
C2	C9	C6	111.305	C2	C9	H10	109.391
C2	C9	C14	111.906	H3	C2	H4	108.743
H3	C2	H5	107.886	H3	C2	C9	110.487
H4	C2	H5	108.298	H4	C2	C9	110.808
H5	C2	C9	110.532	C6	S1	C11	92.451
C6	C9	H10	108.997	C6	C9	C14	105.414
H7	C6	H8	109.167	H7	C6	C9	111.960
H8	C6	C9	110.848	C9	C14	C11	107.623
C9	C14	H15	109.146	C9	C14	H16	111.532
H10	C9	C14	109.733	C11	C14	H15	109.306
C11	C14	H16	110.807	H12	C11	H13	108.886
H12	C11	C14	112.011	H13	C11	C14	111.028
H15	C14	H16	108.396

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B97D3/3-21G

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	S	0.193
2	C	-0.556
3	H	0.221
4	H	0.193
5	H	0.198
6	C	-0.577
7	H	0.233
8	H	0.231
9	C	-0.266
10	H	0.213
11	C	-0.607
12	H	0.236
13	H	0.234
14	C	-0.368
15	H	0.213
16	H	0.210

	x	y	z	Total
	2.204	0.892	0.770	2.499
CHELPG
AIM
ESP

	x	y	z
x	10.227	0.106	0.494
y	0.106	9.923	-0.301
z	0.494	-0.301	8.110

<r²>	198.239
(<r²>)^1/2	14.080

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)