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	hartrees
Energy at 0K	-591.619839
Energy at 298.15K	-591.631662
Nuclear repulsion energy	306.740544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3055	9.60
2	A	3147	3025	27.19
3	A	3129	3007	25.76
4	A	3123	3002	18.17
5	A	3118	2997	6.59
6	A	3108	2987	11.71
7	A	3100	2980	3.23
8	A	3071	2952	17.07
9	A	3062	2943	21.38
10	A	3051	2933	17.81
11	A	1557	1497	10.96
12	A	1546	1486	8.31
13	A	1539	1480	0.79
14	A	1530	1470	11.51
15	A	1525	1465	5.22
16	A	1458	1401	11.15
17	A	1395	1341	2.54
18	A	1386	1333	1.02
19	A	1356	1304	3.73
20	A	1316	1265	13.69
21	A	1306	1256	11.50
22	A	1257	1208	6.45
23	A	1219	1171	10.81
24	A	1165	1120	0.79
25	A	1120	1077	0.12
26	A	1104	1061	2.35
27	A	1058	1017	8.19
28	A	1031	991	1.23
29	A	999	961	5.86
30	A	966	929	5.73
31	A	905	870	1.34
32	A	874	840	1.90
33	A	852	819	4.61
34	A	655	630	3.86
35	A	612	588	4.53
36	A	530	510	1.32
37	A	458	440	0.10
38	A	408	392	0.95
39	A	290	279	1.72
40	A	263	253	0.26
41	A	243	233	0.19
42	A	95	92	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	0.141	0.225
H2	-2.181	0.010	1.308
H3	-2.861	1.051	0.025
H4	-2.834	-0.713	-0.179
S5	0.116	-1.335	-0.074
C6	1.701	-0.344	0.305
H7	2.535	-0.824	-0.211
H8	1.860	-0.366	1.385
C9	-0.899	0.253	-0.416
H10	-0.978	0.345	-1.504
C11	1.426	1.082	-0.195
H12	1.563	1.125	-1.283
H13	2.114	1.796	0.274
C14	-0.040	1.394	0.150
H15	-0.362	2.355	-0.270
H16	-0.163	1.426	1.241

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0954	1.0984	1.0955	2.8296	4.0110	4.9298	4.3290	1.5264	2.1735	3.8465	4.2436	4.6953	2.5669	2.9703	2.6769
H2	1.0954		1.7868	1.7773	2.9994	4.0257	5.0247	4.0596	2.1624	3.0767	4.0528	4.6881	4.7657	2.8001	3.3614	2.4672
H3	1.0984	1.7868		1.7763	3.8166	4.7789	5.7176	5.1134	2.1637	2.5263	4.2929	4.6139	5.0367	2.8441	2.8338	2.9833
H4	1.0955	1.7773	1.7763		3.0169	4.5762	5.3708	4.9602	2.1763	2.5142	4.6234	4.8925	5.5667	3.5147	3.9413	3.7055
S5	2.8296	2.9994	3.8166	3.0169		1.9077	2.4764	2.4720	1.9153	2.4620	2.7522	3.0997	3.7306	2.7422	3.7261	3.0711
C6	4.0110	4.0257	4.7789	4.5762	1.9077		1.0916	1.0925	2.7632	3.3049	1.5359	2.1673	2.1795	2.4648	3.4456	2.7355
H7	4.9298	5.0247	5.7176	5.3708	2.4764	1.0916		1.7923	3.6048	3.9218	2.2053	2.4278	2.6975	3.4177	4.3018	3.8011
H8	4.3290	4.0596	5.1134	4.9602	2.4720	1.0925	1.7923		3.3524	4.1117	2.1873	3.0711	2.4443	2.8696	3.8837	2.7064
C9	1.5264	2.1624	2.1637	2.1763	1.9153	2.7632	3.6048	3.3524		1.0946	2.4782	2.7519	3.4546	1.5355	2.1743	2.1594
H10	2.1735	3.0767	2.5263	2.5142	2.4620	3.3049	3.9218	4.1117	1.0946		2.8349	2.6674	3.8508	2.1712	2.4380	3.0607
C11	3.8465	4.0528	4.2929	4.6234	2.7522	1.5359	2.2053	2.1873	2.4782	2.8349		1.0971	1.0968	1.5384	2.1965	2.1691
H12	4.2436	4.6881	4.6139	4.8925	3.0997	2.1673	2.4278	3.0711	2.7519	2.6674	1.0971		1.7827	2.1670	2.4992	3.0721
H13	4.6953	4.7657	5.0367	5.5667	3.7306	2.1795	2.6975	2.4443	3.4546	3.8508	1.0968	1.7827		2.1952	2.5963	2.5009
C14	2.5669	2.8001	2.8441	3.5147	2.7422	2.4648	3.4177	2.8696	1.5355	2.1712	1.5384	2.1670	2.1952		1.0974	1.0983
H15	2.9703	3.3614	2.8338	3.9413	3.7261	3.4456	4.3018	3.8837	2.1743	2.4380	2.1965	2.4992	2.5963	1.0974		1.7846
H16	2.6769	2.4672	2.9833	3.7055	3.0711	2.7355	3.8011	2.7064	2.1594	3.0607	2.1691	3.0721	2.5009	1.0983	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.093	C1	C9	H10	110.970
C1	C9	C14	113.932	H2	C1	H3	109.070
H2	C1	H4	108.426	H2	C1	C9	110.047
H3	C1	H4	108.123	H3	C1	C9	109.973
H4	C1	C9	111.145	S5	C6	H7	108.216
S5	C6	H8	107.853	S5	C6	C11	105.606
S5	C9	H10	106.555	S5	C9	C14	104.713
C6	S5	C9	92.570	C6	C11	H12	109.677
C6	C11	H13	110.652	C6	C11	C14	106.594
H7	C6	H8	110.293	H7	C6	C11	113.051
H8	C6	C11	111.532	C9	C14	C11	107.456
C9	C14	H15	110.237	C9	C14	H16	109.015
H10	C9	C14	110.150	C11	C14	H15	111.793
C11	C14	H16	109.568	H12	C11	H13	108.692
H12	C11	C14	109.474	H13	C11	C14	111.726
H15	C14	H16	108.731

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

using model chemistry: B3PW91/3-21G

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	-0.596
2	H	0.226
3	H	0.214
4	H	0.226
5	S	0.236
6	C	-0.656
7	H	0.253
8	H	0.249
9	C	-0.491
10	H	0.253
11	C	-0.430
12	H	0.231
13	H	0.228
14	C	-0.399
15	H	0.226
16	H	0.227

	x	y	z	Total
	0.344	2.458	0.052	2.482
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>	207.841
(<r²>)^1/2	14.417

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

using model chemistry: B3PW91/3-21G

States and conformations

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