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	hartrees
Energy at 0K	-594.595628
Energy at 298.15K	-594.607428
Nuclear repulsion energy	307.848301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3040	14.20
2	A	3164	3018	26.22
3	A	3143	2997	28.65
4	A	3132	2987	42.95
5	A	3123	2978	17.07
6	A	3113	2969	21.03
7	A	3099	2955	5.44
8	A	3071	2929	23.50
9	A	3060	2918	45.51
10	A	3058	2916	8.65
11	A	1539	1468	10.98
12	A	1535	1464	0.42
13	A	1529	1459	8.85
14	A	1525	1454	9.22
15	A	1519	1449	2.60
16	A	1455	1387	8.41
17	A	1401	1337	2.89
18	A	1387	1323	0.69
19	A	1356	1293	1.54
20	A	1321	1260	6.25
21	A	1307	1246	24.21
22	A	1258	1200	5.36
23	A	1225	1169	7.98
24	A	1181	1126	0.16
25	A	1137	1085	0.26
26	A	1101	1050	1.88
27	A	1077	1027	5.18
28	A	1057	1008	3.66
29	A	1002	955	4.71
30	A	981	935	3.82
31	A	921	878	1.38
32	A	885	844	1.98
33	A	865	825	3.57
34	A	668	637	3.34
35	A	612	584	5.07
36	A	528	504	0.99
37	A	450	429	0.14
38	A	409	391	0.97
39	A	284	271	1.66
40	A	256	244	0.30
41	A	235	224	0.15
42	A	94	90	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	0.130	0.215
H2	-2.206	0.005	1.299
H3	-2.862	1.035	0.007
H4	-2.832	-0.722	-0.187
S5	0.128	-1.328	-0.070
C6	1.698	-0.337	0.292
H7	2.531	-0.807	-0.230
H8	1.881	-0.370	1.368
C9	-0.899	0.245	-0.405
H10	-0.975	0.330	-1.492
C11	1.413	1.085	-0.189
H12	1.559	1.145	-1.273
H13	2.098	1.799	0.279
C14	-0.047	1.386	0.149
H15	-0.375	2.344	-0.269
H16	-0.175	1.435	1.238

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0934	1.0959	1.0927	2.8298	4.0066	4.9218	4.3471	1.5187	2.1589	3.8363	4.2416	4.6859	2.5633	2.9607	2.6797
H2	1.0934		1.7778	1.7695	3.0165	4.0463	5.0434	4.1051	2.1608	3.0683	4.0595	4.7007	4.7730	2.8093	3.3588	2.4848
H3	1.0959	1.7778		1.7687	3.8122	4.7709	5.7040	5.1310	2.1565	2.5117	4.2804	4.6048	5.0260	2.8409	2.8241	2.9828
H4	1.0927	1.7695	1.7687		3.0239	4.5721	5.3640	4.9759	2.1728	2.5022	4.6142	4.8944	5.5572	3.5097	3.9304	3.7077
S5	2.8298	3.0165	3.8122	3.0239		1.8921	2.4641	2.4613	1.9078	2.4474	2.7363	3.1009	3.7125	2.7284	3.7119	3.0714
C6	4.0066	4.0463	4.7709	4.5721	1.8921		1.0897	1.0911	2.7510	3.2827	1.5273	2.1604	2.1730	2.4561	3.4351	2.7455
H7	4.9218	5.0434	5.7040	5.3640	2.4641	1.0897		1.7791	3.5914	3.8957	2.1970	2.4171	2.6903	3.4051	4.2864	3.8075
H8	4.3471	4.1051	5.1310	4.9759	2.4613	1.0911	1.7791		3.3537	4.1023	2.1814	3.0619	2.4368	2.8787	3.8907	2.7388
C9	1.5187	2.1608	2.1565	2.1728	1.9078	2.7510	3.5914	3.3537		1.0938	2.4693	2.7584	3.4444	1.5280	2.1681	2.1535
H10	2.1589	3.0683	2.5117	2.5022	2.4474	3.2827	3.8957	4.1023	1.0938		2.8235	2.6713	3.8392	2.1610	2.4317	3.0518
C11	3.8363	4.0595	4.2804	4.6142	2.7363	1.5273	2.1970	2.1814	2.4693	2.8235		1.0958	1.0949	1.5286	2.1889	2.1631
H12	4.2416	4.7007	4.6048	4.8944	3.1009	2.1604	2.4171	3.0619	2.7584	2.6713	1.0958		1.7687	2.1587	2.4876	3.0651
H13	4.6859	4.7730	5.0260	5.5572	3.7125	2.1730	2.6903	2.4368	3.4444	3.8392	1.0949	1.7687		2.1879	2.5909	2.4929
C14	2.5633	2.8093	2.8409	3.5097	2.7284	2.4561	3.4051	2.8787	1.5280	2.1610	1.5286	2.1587	2.1879		1.0956	1.0973
H15	2.9607	3.3588	2.8241	3.9304	3.7119	3.4351	4.2864	3.8907	2.1681	2.4317	2.1889	2.4876	2.5909	1.0956		1.7711
H16	2.6797	2.4848	2.9828	3.7077	3.0714	2.7455	3.8075	2.7388	2.1535	3.0518	2.1631	3.0651	2.4929	1.0973	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.843	C1	C9	H10	110.400
C1	C9	C14	114.560	H2	C1	H3	108.589
H2	C1	H4	108.088	H2	C1	C9	110.576
H3	C1	H4	107.826	H3	C1	C9	110.078
H4	C1	C9	111.582	S5	C6	H7	108.439
S5	C6	H8	108.165	S5	C6	C11	105.810
S5	C9	H10	106.049	S5	C9	C14	104.603
C6	S5	C9	92.764	C6	C11	H12	109.803
C6	C11	H13	110.852	C6	C11	C14	106.975
H7	C6	H8	109.333	H7	C6	C11	113.118
H8	C6	C11	111.759	C9	C14	C11	107.774
C9	C14	H15	110.366	C9	C14	H16	109.122
H10	C9	C14	109.917	C11	C14	H15	111.991
C11	C14	H16	109.832	H12	C11	H13	107.679
H12	C11	C14	109.575	H13	C11	C14	111.956
H15	C14	H16	107.730

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

using model chemistry: B1B95/6-31G

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	-0.435
2	H	0.170
3	H	0.156
4	H	0.170
5	S	0.193
6	C	-0.535
7	H	0.195
8	H	0.193
9	C	-0.397
10	H	0.193
11	C	-0.294
12	H	0.170
13	H	0.166
14	C	-0.277
15	H	0.165
16	H	0.166

	x	y	z	Total
	0.361	2.449	0.018	2.475
CHELPG
AIM
ESP

	x	y	z
x	11.245	-0.153	0.336
y	-0.153	10.283	-0.028
z	0.336	-0.028	7.967

<r²>	206.821
(<r²>)^1/2	14.381

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

using model chemistry: B1B95/6-31G

States and conformations

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