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	hartrees
Energy at 0K	-588.019506
Energy at 298.15K	-588.031024
Nuclear repulsion energy	306.609199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3104	2.51
2	A	3469	3096	1.73
3	A	3458	3086	5.07
4	A	3450	3079	0.62
5	A	3421	3053	3.99
6	A	3343	2983	2.74
7	A	3341	2981	3.55
8	A	3327	2969	8.30
9	A	3312	2956	8.32
10	A	3304	2949	3.31
11	A	1688	1506	2.72
12	A	1687	1505	0.99
13	A	1684	1503	2.12
14	A	1670	1491	0.42
15	A	1663	1484	0.94
16	A	1573	1404	0.50
17	A	1501	1340	2.77
18	A	1479	1320	1.12
19	A	1442	1287	3.27
20	A	1437	1282	3.73
21	A	1403	1252	19.48
22	A	1346	1201	2.28
23	A	1303	1162	2.08
24	A	1255	1120	0.70
25	A	1190	1062	1.24
26	A	1172	1046	1.09
27	A	1132	1010	3.84
28	A	1118	998	0.11
29	A	1058	944	3.31
30	A	1040	928	1.69
31	A	968	864	0.34
32	A	930	830	1.14
33	A	914	815	0.62
34	A	804	717	0.22
35	A	736	656	0.18
36	A	565	504	1.24
37	A	496	443	0.51
38	A	421	376	0.21
39	A	293	262	0.37
40	A	234	209	0.07
41	A	219	196	0.03
42	A	74	66	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	0.146	0.238
H2	-2.218	0.040	1.331
H3	-2.861	1.063	0.015
H4	-2.861	-0.712	-0.154
S5	0.111	-1.317	-0.080
C6	1.660	-0.399	0.301
H7	2.518	-0.863	-0.215
H8	1.872	-0.429	1.385
C9	-0.877	0.214	-0.412
H10	-1.011	0.326	-1.506
C11	1.462	1.081	-0.158
H12	1.675	1.171	-1.237
H13	2.140	1.762	0.384
C14	-0.033	1.426	0.110
H15	-0.333	2.362	-0.392
H16	-0.196	1.551	1.194

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1008	1.1019	1.1012	2.8323	3.9910	4.9370	4.3585	1.5598	2.1726	3.8899	4.3558	4.7209	2.6007	3.0252	2.6998
H2	1.1008		1.7871	1.7855	3.0424	4.0360	5.0631	4.1168	2.2057	3.0966	4.1033	4.7983	4.7802	2.8608	3.4516	2.5278
H3	1.1019	1.7871		1.7837	3.8089	4.7598	5.7181	5.1483	2.1998	2.5060	4.3260	4.7065	5.0627	2.8522	2.8710	2.9546
H4	1.1012	1.7855	1.7837		3.0339	4.5547	5.3818	4.9854	2.2046	2.5158	4.6799	5.0291	5.6055	3.5551	3.9872	3.7478
S5	2.8323	3.0424	3.8089	3.0339		1.8408	2.4537	2.4573	1.8521	2.4479	2.7534	3.1581	3.7167	2.7538	3.7186	3.1539
C6	3.9910	4.0360	4.7598	4.5547	1.8408		1.1038	1.1055	2.7053	3.3048	1.5613	2.1968	2.2147	2.4966	3.4740	2.8363
H7	4.9370	5.0631	5.7181	5.3818	2.4537	1.1038		1.7798	3.5673	3.9411	2.2126	2.4265	2.7184	3.4430	4.3074	3.8962
H8	4.3585	4.1168	5.1483	4.9854	2.4573	1.1055	1.7798		3.3466	4.1521	2.1974	3.0776	2.4238	2.9494	3.9760	2.8696
C9	1.5598	2.2057	2.1998	2.2046	1.8521	2.7053	3.5673	3.3466		1.1082	2.5071	2.8475	3.4830	1.5663	2.2157	2.1980
H10	2.1726	3.0966	2.5060	2.5158	2.4479	3.3048	3.9411	4.1521	1.1082		2.9154	2.8281	3.9444	2.1854	2.4170	3.0750
C11	3.8899	4.1033	4.3260	4.6799	2.7534	1.5613	2.2126	2.1974	2.5071	2.9154		1.1034	1.1033	1.5576	2.2171	2.1902
H12	4.3558	4.7983	4.7065	5.0291	3.1581	2.1968	2.4265	3.0776	2.8475	2.8281	1.1034		1.7864	2.1900	2.4821	3.0908
H13	4.7209	4.7802	5.0627	5.6055	3.7167	2.2147	2.7184	2.4238	3.4830	3.9444	1.1033	1.7864		2.2160	2.6600	2.4814
C14	2.6007	2.8608	2.8522	3.5551	2.7538	2.4966	3.4430	2.9494	1.5663	2.1854	1.5576	2.1900	2.2160		1.1031	1.1035
H15	3.0252	3.4516	2.8710	3.9872	3.7186	3.4740	4.3074	3.9760	2.2157	2.4170	2.2171	2.4821	2.6600	1.1031		1.7868
H16	2.6998	2.5278	2.9546	3.7478	3.1539	2.8363	3.8962	2.8696	2.1980	3.0750	2.1902	3.0908	2.4814	1.1035	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.936	C1	C9	H10	107.845
C1	C9	C14	112.595	H2	C1	H3	108.453
H2	C1	H4	108.358	H2	C1	C9	110.821
H3	C1	H4	108.123	H3	C1	C9	110.290
H4	C1	C9	110.709	S5	C6	H7	110.355
S5	C6	H8	110.528	S5	C6	C11	107.775
S5	C9	H10	108.963	S5	C9	C14	107.032
C6	S5	C9	94.203	C6	C11	H12	109.867
C6	C11	H13	111.274	C6	C11	C14	106.352
H7	C6	H8	107.333	H7	C6	C11	111.080
H8	C6	C11	109.788	C9	C14	C11	106.749
C9	C14	H15	111.007	C9	C14	H16	109.608
H10	C9	C14	108.375	C11	C14	H15	111.732
C11	C14	H16	109.596	H12	C11	H13	108.103
H12	C11	C14	109.595	H13	C11	C14	111.642
H15	C14	H16	108.135

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: B3LYP/STO-3G

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	-0.220
2	H	0.074
3	H	0.072
4	H	0.074
5	S	0.122
6	C	-0.217
7	H	0.073
8	H	0.068
9	C	-0.127
10	H	0.066
11	C	-0.135
12	H	0.071
13	H	0.073
14	C	-0.136
15	H	0.072
16	H	0.070

	x	y	z	Total
	0.181	1.034	0.008	1.050
CHELPG
AIM
ESP

	x	y	z
x	6.264	-0.175	0.407
y	-0.175	5.163	-0.077
z	0.407	-0.077	3.988

<r²>	206.528
(<r²>)^1/2	14.371

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)