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	hartrees
Energy at 0K	-594.728187
Energy at 298.15K	-594.740089
Nuclear repulsion energy	313.420512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3006	12.19
2	A	3152	3000	12.70
3	A	3149	2997	27.96
4	A	3144	2993	24.33
5	A	3125	2974	24.95
6	A	3099	2949	10.48
7	A	3095	2946	56.85
8	A	3077	2929	38.25
9	A	3065	2917	7.26
10	A	3064	2917	29.65
11	A	1520	1447	6.90
12	A	1515	1442	1.86
13	A	1501	1428	8.09
14	A	1494	1422	5.29
15	A	1486	1414	5.44
16	A	1422	1354	14.27
17	A	1377	1311	4.24
18	A	1351	1286	1.44
19	A	1327	1263	3.03
20	A	1307	1244	5.94
21	A	1271	1210	13.32
22	A	1245	1185	4.34
23	A	1193	1136	2.11
24	A	1146	1091	0.17
25	A	1090	1037	0.74
26	A	1079	1027	0.67
27	A	1051	1001	0.50
28	A	1009	960	1.87
29	A	972	925	0.20
30	A	944	899	0.41
31	A	912	868	2.98
32	A	867	825	1.07
33	A	815	776	1.54
34	A	735	700	5.09
35	A	707	673	2.15
36	A	618	588	1.03
37	A	500	476	0.08
38	A	380	361	0.09
39	A	353	336	0.13
40	A	235	224	0.06
41	A	195	185	0.26
42	A	111	106	2.67

Atom	x (Å)	y (Å)	z (Å)
S1	-1.463	-0.448	-0.262
C2	1.885	-0.308	-0.814
H3	1.215	-0.245	-1.677
H4	2.650	0.466	-0.920
H5	2.385	-1.280	-0.857
C6	-0.023	-1.159	0.628
H7	0.226	-2.126	0.185
H8	-0.292	-1.317	1.676
C9	1.121	-0.148	0.498
H10	1.819	-0.295	1.332
C11	-0.750	1.242	-0.315
H12	-1.508	1.962	-0.003
H13	-0.456	1.478	-1.341
C14	0.452	1.226	0.627
H15	0.108	1.367	1.657
H16	1.146	2.040	0.394

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3958	3.0352	4.2645	3.9815	1.8359	2.4221	2.4248	2.7098	3.6513	1.8341	2.4241	2.4255	2.6936	3.0728	3.6638
C2	3.3958		1.0938	1.0940	1.0937	2.5388	2.6562	3.4580	1.5273	2.1470	3.0977	4.1625	2.9914	2.5460	3.4740	2.7424
H3	3.0352	1.0938		1.7719	1.7637	2.7714	2.8252	3.8286	2.1793	3.0687	2.8156	3.8846	2.4238	2.8374	3.8647	3.0846
H4	4.2645	1.0940	1.7719		1.7672	3.4907	3.7173	4.3099	2.1743	2.5178	3.5401	4.5137	3.2944	2.7930	3.7299	2.5429
H5	3.9815	1.0937	1.7637	1.7672		2.8322	2.5428	3.6859	2.1722	2.4663	4.0599	5.1380	3.9889	3.4952	4.3023	3.7582
C6	1.8359	2.5388	2.7714	3.4907	2.8322		1.0923	1.0929	1.5323	2.1528	2.6796	3.5134	3.3189	2.4312	2.7301	3.4139
H7	2.4221	2.6562	2.8252	3.7173	2.5428	1.0923		1.7730	2.1936	2.6841	3.5414	4.4444	3.9721	3.3877	3.7917	4.2714
H8	2.4248	3.4580	3.8286	4.3099	3.6859	1.0929	1.7730		2.1794	2.3706	3.2739	3.8792	4.1152	2.8493	2.7135	3.8706
C9	2.7098	1.5273	2.1793	2.1743	2.1722	1.5323	2.1936	2.1794		1.0970	2.4684	3.4081	2.9175	1.5328	2.1589	2.1906
H10	3.6513	2.1470	3.0687	2.5178	2.4663	2.1528	2.6841	2.3706	1.0970		3.4167	4.2362	3.9320	2.1627	2.4070	2.6050
C11	1.8341	3.0977	2.8156	3.5401	4.0599	2.6796	3.5414	3.2739	2.4684	3.4167		1.0913	1.0927	1.5273	2.1543	2.1760
H12	2.4241	4.1625	3.8846	4.5137	5.1380	3.5134	4.4444	3.8792	3.4081	4.2362	1.0913		1.7693	2.1867	2.3921	2.6846
H13	2.4255	2.9914	2.4238	3.2944	3.9889	3.3189	3.9721	4.1152	2.9175	3.9320	1.0927	1.7693		2.1816	3.0522	2.4272
C14	2.6936	2.5460	2.8374	2.7930	3.4952	2.4312	3.3877	2.8493	1.5328	2.1627	1.5273	2.1867	2.1816		1.0951	1.0951
H15	3.0728	3.4740	3.8647	3.7299	4.3023	2.7301	3.7917	2.7135	2.1589	2.4070	2.1543	2.3921	3.0522	1.0951		1.7679
H16	3.6638	2.7424	3.0846	2.5429	3.7582	3.4139	4.2714	3.8706	2.1906	2.6050	2.1760	2.6846	2.4272	1.0951	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.955	S1	C6	H8	109.131
S1	C6	C9	106.784	S1	C11	H12	109.273
S1	C11	H13	109.303	S1	C11	C14	106.155
C2	C9	C6	112.150	C2	C9	H10	108.684
C2	C9	C14	112.603	H3	C2	H4	108.173
H3	C2	H5	107.465	H3	C2	C9	111.417
H4	C2	H5	107.765	H4	C2	C9	111.008
H5	C2	C9	110.855	C6	S1	C11	93.796
C6	C9	H10	108.797	C6	C9	C14	104.967
H7	C6	H8	108.461	H7	C6	C9	112.310
H8	C6	C9	111.133	C9	C14	C11	107.538
C9	C14	H15	109.345	C9	C14	H16	111.855
H10	C9	C14	109.534	C11	C14	H15	109.362
C11	C14	H16	111.080	H12	C11	H13	108.215
H12	C11	C14	112.170	H13	C11	C14	111.671
H15	C14	H16	107.637

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

using model chemistry: mPW1PW91/6-31+G**

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	0.036
2	C	-0.654
3	H	0.181
4	H	0.164
5	H	0.167
6	C	-0.539
7	H	0.195
8	H	0.200
9	C	0.191
10	H	0.168
11	C	-0.453
12	H	0.199
13	H	0.201
14	C	-0.405
15	H	0.180
16	H	0.171

	x	y	z	Total
	1.977	0.843	0.751	2.277
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	194.187
(<r²>)^1/2	13.935

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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