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	hartrees
Energy at 0K	-594.695944
Energy at 298.15K	-594.707629
Nuclear repulsion energy	305.227203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3047	33.79
2	A	3145	3023	52.78
3	A	3121	3000	59.88
4	A	3117	2997	39.49
5	A	3106	2986	21.48
6	A	3093	2973	35.47
7	A	3083	2964	5.63
8	A	3055	2937	35.64
9	A	3044	2926	47.17
10	A	3034	2916	29.16
11	A	1521	1462	10.34
12	A	1517	1458	2.56
13	A	1511	1452	13.27
14	A	1508	1449	9.49
15	A	1504	1446	3.72
16	A	1438	1382	11.25
17	A	1381	1328	2.86
18	A	1369	1316	1.83
19	A	1339	1287	3.62
20	A	1314	1263	6.30
21	A	1292	1242	25.04
22	A	1243	1195	5.39
23	A	1210	1163	7.55
24	A	1165	1120	0.22
25	A	1122	1079	0.07
26	A	1085	1043	2.04
27	A	1062	1021	9.30
28	A	1041	1001	4.90
29	A	990	951	7.03
30	A	964	926	5.79
31	A	901	866	2.44
32	A	877	843	4.32
33	A	850	817	3.30
34	A	646	621	2.98
35	A	587	564	4.46
36	A	522	502	1.36
37	A	453	435	0.13
38	A	405	389	1.15
39	A	283	272	1.87
40	A	247	237	0.28
41	A	226	217	0.10
42	A	92	89	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-2.299	0.129	0.229
H2	-2.217	0.002	1.315
H3	-2.885	1.038	0.028
H4	-2.859	-0.725	-0.172
S5	0.132	-1.341	-0.076
C6	1.709	-0.343	0.304
H7	2.547	-0.809	-0.220
H8	1.885	-0.379	1.383
C9	-0.910	0.243	-0.411
H10	-0.998	0.318	-1.501
C11	1.429	1.096	-0.180
H12	1.600	1.161	-1.263
H13	2.104	1.811	0.309
C14	-0.051	1.406	0.131
H15	-0.367	2.358	-0.317
H16	-0.194	1.483	1.219

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0966	1.1000	1.0969	2.8578	4.0367	4.9565	4.3705	1.5340	2.1730	3.8734	4.3007	4.7140	2.5874	2.9994	2.6921
H2	1.0966		1.7826	1.7752	3.0423	4.0683	5.0699	4.1201	2.1780	3.0845	4.0895	4.7495	4.7906	2.8395	3.4106	2.5092
H3	1.1000	1.7826		1.7746	3.8440	4.8053	5.7430	5.1579	2.1744	2.5335	4.3199	4.6690	5.0564	2.8602	2.8636	2.9769
H4	1.0969	1.7752	1.7746		3.0552	4.6082	5.4063	5.0042	2.1891	2.5134	4.6583	4.9625	5.5935	3.5377	3.9661	3.7299
S5	2.8578	3.0423	3.8440	3.0552		1.9044	2.4765	2.4753	1.9250	2.4612	2.7619	3.1341	3.7373	2.7601	3.7396	3.1237
C6	4.0367	4.0683	4.8053	4.6082	1.9044		1.0928	1.0941	2.7769	3.3195	1.5431	2.1750	2.1893	2.4865	3.4624	2.7911
H7	4.9565	5.0699	5.7430	5.4063	2.4765	1.0928		1.7870	3.6180	3.9336	2.2087	2.4222	2.7093	3.4315	4.3046	3.8516
H8	4.3705	4.1201	5.1579	5.0042	2.4753	1.0941	1.7870		3.3788	4.1369	2.1971	3.0756	2.4489	2.9156	3.9312	2.7959
C9	1.5340	2.1780	2.1744	2.1891	1.9250	2.7769	3.6180	3.3788		1.0962	2.5001	2.8050	3.4724	1.5437	2.1851	2.1693
H10	2.1730	3.0845	2.5335	2.5134	2.4612	3.3195	3.9336	4.1369	1.0962		2.8700	2.7411	3.8887	2.1776	2.4408	3.0658
C11	3.8734	4.0895	4.3199	4.6583	2.7619	1.5431	2.2087	2.1971	2.5001	2.8700		1.0985	1.0983	1.5438	2.1998	2.1774
H12	4.3007	4.7495	4.6690	4.9625	3.1341	2.1750	2.4222	3.0756	2.8050	2.7411	1.0985		1.7746	2.1746	2.4893	3.0792
H13	4.7140	4.7906	5.0564	5.5935	3.7373	2.1893	2.7093	2.4489	3.4724	3.8887	1.0983	1.7746		2.1995	2.6072	2.4925
C14	2.5874	2.8395	2.8602	3.5377	2.7601	2.4865	3.4315	2.9156	1.5437	2.1776	1.5438	2.1746	2.1995		1.0989	1.0996
H15	2.9994	3.4106	2.8636	3.9661	3.7396	3.4624	4.3046	3.9312	2.1851	2.4408	2.1998	2.4893	2.6072	1.0989		1.7757
H16	2.6921	2.5092	2.9769	3.7299	3.1237	2.7911	3.8516	2.7959	2.1693	3.0658	2.1774	3.0792	2.4925	1.0996	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.914	C1	C9	H10	110.306
C1	C9	C14	114.428	H2	C1	H3	108.491
H2	C1	H4	108.057	H2	C1	C9	110.680
H3	C1	H4	107.766	H3	C1	C9	110.190
H4	C1	C9	111.547	S5	C6	H7	108.375
S5	C6	H8	108.231	S5	C6	C11	106.002
S5	C9	H10	105.821	S5	C9	C14	104.916
C6	S5	C9	92.962	C6	C11	H12	109.695
C6	C11	H13	110.836	C6	C11	C14	107.314
H7	C6	H8	109.596	H7	C6	C11	112.720
H8	C6	C11	111.710	C9	C14	C11	108.142
C9	C14	H15	110.427	C9	C14	H16	109.149
H10	C9	C14	109.996	C11	C14	H15	111.586
C11	C14	H16	109.771	H12	C11	H13	107.767
H12	C11	C14	109.623	H13	C11	C14	111.602
H15	C14	H16	107.744

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

using model chemistry: B3LYP/SDD

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	-0.615
2	H	0.212
3	H	0.191
4	H	0.211
5	S	0.129
6	C	-0.629
7	H	0.236
8	H	0.235
9	C	-0.341
10	H	0.236
11	C	-0.331
12	H	0.194
13	H	0.206
14	C	-0.324
15	H	0.204
16	H	0.185

	x	y	z	Total
	0.340	2.375	0.029	2.400
CHELPG
AIM
ESP

	x	y	z
x	11.665	-0.194	0.485
y	-0.194	10.116	-0.099
z	0.485	-0.099	7.538

<r²>	210.055
(<r²>)^1/2	14.493

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

using model chemistry: B3LYP/SDD

States and conformations

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