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	hartrees
Energy at 0K	-594.692434
Energy at 298.15K	-594.704458
HF Energy	-594.692434
Nuclear repulsion energy	312.820181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3012	13.40
2	A	3156	3006	11.96
3	A	3144	2995	34.60
4	A	3139	2991	29.91
5	A	3128	2979	25.02
6	A	3100	2953	18.15
7	A	3098	2951	54.19
8	A	3082	2936	34.58
9	A	3071	2926	11.90
10	A	3059	2914	29.16
11	A	1529	1456	6.48
12	A	1525	1453	3.38
13	A	1509	1438	6.56
14	A	1505	1433	6.51
15	A	1494	1423	5.32
16	A	1431	1363	13.52
17	A	1381	1315	3.99
18	A	1356	1291	0.93
19	A	1331	1268	3.26
20	A	1310	1248	6.05
21	A	1278	1218	12.99
22	A	1250	1190	4.28
23	A	1200	1143	2.57
24	A	1151	1096	0.18
25	A	1096	1044	0.77
26	A	1085	1034	0.59
27	A	1055	1005	0.48
28	A	1010	962	1.61
29	A	979	933	0.10
30	A	946	901	0.67
31	A	919	875	2.45
32	A	871	830	1.12
33	A	812	774	1.36
34	A	734	699	5.06
35	A	705	672	2.45
36	A	621	592	0.72
37	A	502	478	0.08
38	A	394	375	0.08
39	A	368	350	0.16
40	A	254	242	0.03
41	A	205	195	0.29
42	A	119	114	2.59

Atom	x (Å)	y (Å)	z (Å)
S1	-1.471	-0.454	-0.260
C2	1.914	-0.302	-0.803
H3	1.260	-0.255	-1.679
H4	2.672	0.483	-0.898
H5	2.428	-1.268	-0.830
C6	-0.019	-1.165	0.617
H7	0.237	-2.126	0.165
H8	-0.285	-1.334	1.664
C9	1.122	-0.143	0.499
H10	1.813	-0.285	1.339
C11	-0.767	1.241	-0.316
H12	-1.526	1.959	0.000
H13	-0.478	1.479	-1.343
C14	0.445	1.232	0.620
H15	0.103	1.377	1.651
H16	1.135	2.050	0.382

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4318	3.0839	4.2950	4.0235	1.8394	2.4278	2.4252	2.7198	3.6562	1.8369	2.4279	2.4282	2.7002	3.0791	3.6704
C2	3.4318		1.0942	1.0950	1.0944	2.5492	2.6608	3.4623	1.5322	2.1446	3.1313	4.1940	3.0304	2.5568	3.4818	2.7460
H3	3.0839	1.0942		1.7740	1.7641	2.7813	2.8197	3.8374	2.1849	3.0683	2.8639	3.9343	2.4773	2.8566	3.8845	3.0939
H4	4.2950	1.0950	1.7740		1.7690	3.5001	3.7240	4.3136	2.1780	2.5165	3.5686	4.5390	3.3328	2.7970	3.7278	2.5404
H5	4.0235	1.0944	1.7641	1.7690		2.8444	2.5550	3.6855	2.1762	2.4590	4.0944	5.1704	4.0312	3.5048	4.3076	3.7609
C6	1.8394	2.5492	2.7813	3.5001	2.8444		1.0928	1.0932	1.5366	2.1563	2.6871	3.5230	3.3231	2.4418	2.7469	3.4234
H7	2.4278	2.6608	2.8197	3.7240	2.5550	1.0928		1.7738	2.1980	2.6928	3.5470	4.4527	3.9730	3.3959	3.8079	4.2770
H8	2.4252	3.4623	3.8374	4.3136	3.6855	1.0932	1.7738		2.1811	2.3677	3.2839	3.8926	4.1220	2.8651	2.7387	3.8870
C9	2.7198	1.5322	2.1849	2.1780	2.1762	1.5366	2.1980	2.1811		1.0969	2.4792	3.4171	2.9293	1.5373	2.1625	2.1952
H10	3.6562	2.1446	3.0683	2.5165	2.4590	2.1563	2.6928	2.3677	1.0969		3.4238	4.2397	3.9436	2.1656	2.4053	2.6128
C11	1.8369	3.1313	2.8639	3.5686	4.0944	2.6871	3.5470	3.2839	2.4792	3.4238		1.0915	1.0930	1.5313	2.1546	2.1809
H12	2.4279	4.1940	3.9343	4.5390	5.1704	3.5230	4.4527	3.8926	3.4171	4.2397	1.0915		1.7700	2.1903	2.3906	2.6895
H13	2.4282	3.0304	2.4773	3.3328	4.0312	3.3231	3.9730	4.1220	2.9293	3.9436	1.0930	1.7700		2.1833	3.0514	2.4294
C14	2.7002	2.5568	2.8566	2.7970	3.5048	2.4418	3.3959	2.8651	1.5373	2.1656	1.5313	2.1903	2.1833		1.0958	1.0956
H15	3.0791	3.4818	3.8845	3.7278	4.3076	2.7469	3.8079	2.7387	2.1625	2.4053	2.1546	2.3906	3.0514	1.0958		1.7687
H16	3.6704	2.7460	3.0939	2.5404	3.7609	3.4234	4.2770	3.8870	2.1952	2.6128	2.1809	2.6895	2.4294	1.0956	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.122	S1	C6	H8	108.910
S1	C6	C9	106.999	S1	C11	H12	109.357
S1	C11	H13	109.305	S1	C11	C14	106.222
C2	C9	C6	112.339	C2	C9	H10	108.177
C2	C9	C14	112.812	H3	C2	H4	108.259
H3	C2	H5	107.422	H3	C2	C9	111.501
H4	C2	H5	107.803	H4	C2	C9	110.903
H5	C2	C9	110.798	C6	S1	C11	93.927
C6	C9	H10	108.775	C6	C9	C14	105.190
H7	C6	H8	108.476	H7	C6	C9	112.320
H8	C6	C9	110.947	C9	C14	C11	107.786
C9	C14	H15	109.279	C9	C14	H16	111.884
H10	C9	C14	109.457	C11	C14	H15	109.074
C11	C14	H16	111.151	H12	C11	H13	108.239
H12	C11	C14	112.161	H13	C11	C14	111.508
H15	C14	H16	107.629

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

using model chemistry: wB97X-D/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	S	0.025
2	C	-0.581
3	H	0.170
4	H	0.154
5	H	0.158
6	C	-0.483
7	H	0.183
8	H	0.188
9	C	0.105
10	H	0.155
11	C	-0.424
12	H	0.188
13	H	0.188
14	C	-0.352
15	H	0.168
16	H	0.159

	x	y	z	Total
	2.006	0.838	0.747	2.299
CHELPG
AIM
ESP

	x	y	z
x	11.631	0.090	0.191
y	0.090	11.071	-0.092
z	0.191	-0.092	9.926

<r²>	195.033
(<r²>)^1/2	13.965

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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