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	hartrees
Energy at 0K	-594.735813
Energy at 298.15K	-594.747686
Nuclear repulsion energy	313.952492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3008	11.82
2	A	3145	3002	23.60
3	A	3144	3001	17.58
4	A	3139	2997	16.65
5	A	3118	2977	20.79
6	A	3091	2951	9.65
7	A	3088	2948	48.06
8	A	3071	2932	31.77
9	A	3060	2921	20.72
10	A	3058	2919	7.50
11	A	1512	1443	5.24
12	A	1507	1438	1.34
13	A	1493	1426	5.20
14	A	1486	1418	2.45
15	A	1478	1411	3.74
16	A	1413	1349	10.31
17	A	1374	1312	4.83
18	A	1346	1285	1.03
19	A	1322	1262	3.40
20	A	1300	1241	4.92
21	A	1258	1201	9.66
22	A	1237	1181	6.97
23	A	1187	1134	1.64
24	A	1140	1088	0.16
25	A	1083	1034	0.58
26	A	1070	1021	0.85
27	A	1047	1000	0.34
28	A	1007	961	1.63
29	A	966	922	0.26
30	A	943	900	0.26
31	A	903	863	2.36
32	A	861	822	0.99
33	A	814	777	1.37
34	A	736	702	4.72
35	A	709	677	2.11
36	A	617	589	1.06
37	A	498	476	0.10
38	A	374	357	0.16
39	A	349	333	0.15
40	A	231	221	0.07
41	A	193	184	0.29
42	A	110	105	2.55

Atom	x (Å)	y (Å)	z (Å)
S1	-1.456	-0.450	-0.262
C2	1.884	-0.305	-0.812
H3	1.216	-0.239	-1.675
H4	2.651	0.469	-0.915
H5	2.382	-1.277	-0.856
C6	-0.022	-1.158	0.627
H7	0.226	-2.124	0.183
H8	-0.294	-1.319	1.673
C9	1.119	-0.145	0.499
H10	1.816	-0.290	1.332
C11	-0.755	1.238	-0.315
H12	-1.517	1.953	-0.003
H13	-0.465	1.475	-1.341
C14	0.447	1.226	0.625
H15	0.103	1.367	1.654
H16	1.138	2.042	0.393

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3879	3.0291	4.2581	3.9705	1.8291	2.4139	2.4182	2.7014	3.6426	1.8276	2.4170	2.4186	2.6860	3.0657	3.6558
C2	3.3879		1.0934	1.0935	1.0932	2.5366	2.6548	3.4562	1.5263	2.1448	3.0973	4.1618	2.9945	2.5440	3.4711	2.7414
H3	3.0291	1.0934		1.7711	1.7630	2.7704	2.8251	3.8273	2.1774	3.0661	2.8129	3.8815	2.4236	2.8325	3.8595	3.0792
H4	4.2581	1.0935	1.7711		1.7668	3.4883	3.7152	4.3081	2.1730	2.5137	3.5430	4.5175	3.3021	2.7929	3.7282	2.5445
H5	3.9705	1.0932	1.7630	1.7668		2.8277	2.5387	3.6820	2.1711	2.4662	4.0570	5.1345	3.9894	3.4929	4.2995	3.7580
C6	1.8291	2.5366	2.7704	3.4883	2.8277		1.0916	1.0921	1.5312	2.1518	2.6765	3.5081	3.3168	2.4295	2.7284	3.4120
H7	2.4139	2.6548	2.8251	3.7152	2.5387	1.0916		1.7714	2.1935	2.6855	3.5367	4.4372	3.9685	3.3856	3.7897	4.2695
H8	2.4182	3.4562	3.8273	4.3081	3.6820	1.0921	1.7714		2.1796	2.3720	3.2710	3.8738	4.1129	2.8498	2.7146	3.8709
C9	2.7014	1.5263	2.1774	2.1730	2.1711	1.5312	2.1935	2.1796		1.0960	2.4669	3.4058	2.9183	1.5315	2.1568	2.1897
H10	3.6426	2.1448	3.0661	2.5137	2.4662	2.1518	2.6855	2.3720	1.0960		3.4142	4.2331	3.9320	2.1608	2.4047	2.6035
C11	1.8276	3.0973	2.8129	3.5430	4.0570	2.6765	3.5367	3.2710	2.4669	3.4142		1.0906	1.0920	1.5265	2.1520	2.1756
H12	2.4170	4.1618	3.8815	4.5175	5.1345	3.5081	4.4372	3.8738	3.4058	4.2331	1.0906		1.7678	2.1868	2.3902	2.6863
H13	2.4186	2.9945	2.4236	3.3021	3.9894	3.3168	3.9685	4.1129	2.9183	3.9320	1.0920	1.7678		2.1815	3.0502	2.4284
C14	2.6860	2.5440	2.8325	2.7929	3.4929	2.4295	3.3856	2.8498	1.5315	2.1608	1.5265	2.1868	2.1815		1.0944	1.0944
H15	3.0657	3.4711	3.8595	3.7282	4.2995	2.7284	3.7897	2.7146	2.1568	2.4047	2.1520	2.3902	3.0502	1.0944		1.7662
H16	3.6558	2.7414	3.0792	2.5445	3.7580	3.4120	4.2695	3.8709	2.1897	2.6035	2.1756	2.6863	2.4284	1.0944	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.840	S1	C6	H8	109.127
S1	C6	C9	106.676	S1	C11	H12	109.221
S1	C11	H13	109.265	S1	C11	C14	106.062
C2	C9	C6	112.123	C2	C9	H10	108.642
C2	C9	C14	112.604	H3	C2	H4	108.162
H3	C2	H5	107.464	H3	C2	C9	111.369
H4	C2	H5	107.804	H4	C2	C9	111.012
H5	C2	C9	110.874	C6	S1	C11	94.098
C6	C9	H10	108.852	C6	C9	C14	104.984
H7	C6	H8	108.423	H7	C6	C9	112.430
H8	C6	C9	111.271	C9	C14	C11	107.550
C9	C14	H15	109.318	C9	C14	H16	111.927
H10	C9	C14	109.535	C11	C14	H15	109.274
C11	C14	H16	111.148	H12	C11	H13	108.186
H12	C11	C14	112.282	H13	C11	C14	111.765
H15	C14	H16	107.595

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.144
2	C	-0.457
3	H	0.162
4	H	0.140
5	H	0.144
6	C	-0.268
7	H	0.154
8	H	0.153
9	C	-0.052
10	H	0.115
11	C	-0.271
12	H	0.158
13	H	0.155
14	C	-0.261
15	H	0.140
16	H	0.133

	x	y	z	Total
	1.913	0.823	0.710	2.200
CHELPG
AIM
ESP

	x	y	z
x	10.874	0.051	0.262
y	0.051	10.382	-0.166
z	0.262	-0.166	8.997

<r²>	193.027
(<r²>)^1/2	13.893

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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