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	hartrees
Energy at 0K	-588.018725
Energy at 298.15K	-588.030306
Nuclear repulsion energy	308.637180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3107	1.85
2	A	3478	3104	1.68
3	A	3454	3083	3.08
4	A	3422	3054	5.71
5	A	3420	3052	2.66
6	A	3370	3007	3.76
7	A	3342	2982	2.48
8	A	3316	2959	5.25
9	A	3311	2954	2.59
10	A	3310	2954	9.62
11	A	1694	1512	2.80
12	A	1690	1508	0.61
13	A	1686	1504	1.68
14	A	1678	1497	1.87
15	A	1666	1487	0.54
16	A	1576	1406	1.25
17	A	1499	1338	10.27
18	A	1473	1315	0.87
19	A	1454	1298	2.32
20	A	1416	1263	1.36
21	A	1384	1235	9.73
22	A	1338	1194	1.20
23	A	1298	1158	3.05
24	A	1244	1110	0.45
25	A	1181	1054	1.57
26	A	1161	1036	1.06
27	A	1133	1011	0.43
28	A	1082	966	1.53
29	A	1039	927	0.43
30	A	1017	908	0.45
31	A	972	868	0.94
32	A	914	816	0.68
33	A	874	780	1.34
34	A	814	726	0.38
35	A	805	718	0.23
36	A	671	599	1.56
37	A	537	479	0.95
38	A	380	340	0.26
39	A	362	323	0.04
40	A	221	197	0.03
41	A	173	154	0.05
42	A	85	76	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	-1.483	-0.470	-0.263
C2	1.933	-0.343	-0.818
H3	1.259	-0.269	-1.685
H4	2.722	0.418	-0.922
H5	2.406	-1.336	-0.832
C6	-0.039	-1.151	0.652
H7	0.234	-2.140	0.246
H8	-0.283	-1.288	1.722
C9	1.146	-0.135	0.512
H10	1.846	-0.261	1.360
C11	-0.803	1.241	-0.310
H12	-1.553	1.966	0.052
H13	-0.550	1.524	-1.348
C14	0.478	1.280	0.585
H15	0.192	1.489	1.630
H16	1.171	2.072	0.255

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4633	3.0958	4.3478	4.0249	1.8397	2.4485	2.4588	2.7611	3.7087	1.8425	2.4575	2.4545	2.7611	3.1976	3.7114
C2	3.4633		1.1004	1.1008	1.1007	2.5893	2.6929	3.5009	1.5595	2.1807	3.2019	4.2708	3.1515	2.5918	3.5178	2.7503
H3	3.0958	1.1004		1.7866	1.7838	2.8153	2.8780	3.8761	2.2040	3.1003	2.9024	3.9900	2.5694	2.8564	3.9004	3.0417
H4	4.3478	1.1008	1.7866		1.7852	3.5446	3.7552	4.3512	2.2017	2.5368	3.6707	4.6494	3.4797	2.8369	3.7490	2.5548
H5	4.0249	1.1007	1.7838	1.7852		2.8665	2.5550	3.7092	2.1996	2.5047	4.1491	5.2310	4.1458	3.5455	4.3523	3.7851
C6	1.8397	2.5893	2.8153	3.5446	2.8665		1.1035	1.1058	1.5672	2.2012	2.6894	3.5171	3.3788	2.4862	2.8246	3.4658
H7	2.4485	2.6929	2.8780	3.7552	2.5550	1.1035		1.7808	2.2188	2.7146	3.5805	4.4826	4.0721	3.4454	3.8840	4.3155
H8	2.4588	3.5009	3.8761	4.3512	3.7092	1.1058	1.7808		2.1988	2.3913	3.2857	3.8720	4.1714	2.9097	2.8187	3.9442
C9	2.7611	1.5595	2.2040	2.2017	2.1996	1.5672	2.2188	2.1988		1.1061	2.5236	3.4515	3.0149	1.5666	2.1898	2.2225
H10	3.7087	2.1807	3.1003	2.5368	2.5047	2.2012	2.7146	2.3913	1.1061		3.4726	4.2689	4.0319	2.2015	2.4225	2.6682
C11	1.8425	3.2019	2.9024	3.6707	4.1491	2.6894	3.5805	3.2857	2.5236	3.4726		1.1040	1.1049	1.5623	2.1939	2.2145
H12	2.4575	4.2708	3.9900	4.6494	5.2310	3.5171	4.4826	3.8720	3.4515	4.2689	1.1040		1.7775	2.2088	2.4010	2.7335
H13	2.4545	3.1515	2.5694	3.4797	4.1458	3.3788	4.0721	4.1714	3.0149	4.0319	1.1049	1.7775		2.2022	3.0688	2.4150
C14	2.7611	2.5918	2.8564	2.8369	3.5455	2.4862	3.4454	2.9097	1.5666	2.2015	1.5623	2.2088	2.2022		1.1034	1.1031
H15	3.1976	3.5178	3.9004	3.7490	4.3523	2.8246	3.8840	2.8187	2.1898	2.4225	2.1939	2.4010	3.0688	1.1034		1.7851
H16	3.7114	2.7503	3.0417	2.5548	3.7851	3.4658	4.3155	3.9442	2.2225	2.6682	2.2145	2.7335	2.4150	1.1031	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	110.065	S1	C6	H8	110.701
S1	C6	C9	108.009	S1	C11	H12	110.516
S1	C11	H13	110.242	S1	C11	C14	108.097
C2	C9	C6	111.815	C2	C9	H10	108.593
C2	C9	C14	112.010	H3	C2	H4	108.511
H3	C2	H5	108.276	H3	C2	C9	110.730
H4	C2	H5	108.365	H4	C2	C9	110.518
H5	C2	C9	110.364	C6	S1	C11	93.836
C6	C9	H10	109.652	C6	C9	C14	105.002
H7	C6	H8	107.427	H7	C6	C9	111.173
H8	C6	C9	109.481	C9	C14	C11	107.522
C9	C14	H15	108.968	C9	C14	H16	111.536
H10	C9	C14	109.718	C11	C14	H15	109.573
C11	C14	H16	111.206	H12	C11	H13	107.161
H12	C11	C14	110.704	H13	C11	C14	110.132
H15	C14	H16	108.007

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-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	S	0.127
2	C	-0.221
3	H	0.074
4	H	0.072
5	H	0.072
6	C	-0.218
7	H	0.073
8	H	0.068
9	C	-0.048
10	H	0.069
11	C	-0.218
12	H	0.072
13	H	0.069
14	C	-0.136
15	H	0.071
16	H	0.072

	x	y	z	Total
	0.922	0.407	0.356	1.069
CHELPG
AIM
ESP

	x	y	z
x	5.176	-0.147	0.344
y	-0.147	5.617	-0.359
z	0.344	-0.359	4.291

<r²>	197.537
(<r²>)^1/2	14.055

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

using model chemistry: B3LYP/STO-3G

States and conformations

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