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	hartrees
Energy at 0K	-594.308483
Energy at 298.15K	-594.320100
Nuclear repulsion energy	308.522510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3043	20.18
2	A	3048	3030	17.86
3	A	3044	3027	20.39
4	A	3027	3009	29.71
5	A	3016	2999	25.97
6	A	2983	2965	30.01
7	A	2973	2956	23.07
8	A	2968	2951	19.19
9	A	2965	2947	41.43
10	A	2959	2941	10.10
11	A	1424	1416	0.80
12	A	1418	1410	5.16
13	A	1408	1400	5.71
14	A	1404	1396	4.25
15	A	1399	1391	2.30
16	A	1341	1334	3.07
17	A	1321	1314	1.67
18	A	1301	1293	0.48
19	A	1262	1254	0.09
20	A	1235	1228	4.91
21	A	1223	1216	17.32
22	A	1183	1176	4.81
23	A	1145	1138	10.77
24	A	1120	1113	0.73
25	A	1073	1067	0.87
26	A	1031	1025	1.29
27	A	1013	1007	2.65
28	A	994	989	2.93
29	A	933	928	2.56
30	A	926	921	0.92
31	A	885	880	0.88
32	A	834	829	0.41
33	A	826	821	2.81
34	A	667	663	1.94
35	A	609	606	3.22
36	A	512	509	0.87
37	A	446	444	0.21
38	A	400	398	0.74
39	A	275	274	1.13
40	A	255	254	0.19
41	A	235	234	0.12
42	A	93	92	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.281	0.128	0.217
H2	-2.219	0.008	1.317
H3	-2.870	1.043	-0.006
H4	-2.842	-0.737	-0.190
S5	0.123	-1.306	-0.074
C6	1.675	-0.363	0.296
H7	2.526	-0.849	-0.220
H8	1.865	-0.396	1.389
C9	-0.888	0.235	-0.399
H10	-0.978	0.331	-1.503
C11	1.425	1.072	-0.186
H12	1.581	1.129	-1.284
H13	2.131	1.784	0.290
C14	-0.036	1.390	0.144
H15	-0.365	2.358	-0.288
H16	-0.169	1.453	1.247

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1090	1.1109	1.1081	2.8143	3.9876	4.9246	4.3408	1.5264	2.1667	3.8455	4.2627	4.7130	2.5766	2.9834	2.6978
H2	1.1090		1.8022	1.7930	3.0240	4.0427	5.0604	4.1045	2.1832	3.0977	4.0827	4.7396	4.8092	2.8376	3.3971	2.5092
H3	1.1109	1.8022		1.7895	3.8056	4.7678	5.7224	5.1424	2.1764	2.5156	4.2994	4.6321	5.0645	2.8598	2.8438	3.0059
H4	1.1081	1.7930	1.7895		3.0217	4.5592	5.3693	4.9771	2.1921	2.5173	4.6347	4.9239	5.5961	3.5369	3.9656	3.7425
S5	2.8143	3.0240	3.8056	3.0217		1.8536	2.4498	2.4503	1.8710	2.4354	2.7126	3.0852	3.7025	2.7087	3.7024	3.0725
C6	3.9876	4.0427	4.7678	4.5592	1.8536		1.1075	1.1097	2.7226	3.2802	1.5337	2.1756	2.1943	2.4539	3.4508	2.7572
H7	4.9246	5.0604	5.7224	5.3693	2.4498	1.1075		1.7976	3.5865	3.9136	2.2142	2.4374	2.7111	3.4215	4.3185	3.8359
H8	4.3408	4.1045	5.1424	4.9771	2.4503	1.1097	1.7976		3.3432	4.1204	2.1973	3.0910	2.4556	2.8901	3.9209	2.7528
C9	1.5264	2.1832	2.1764	2.1921	1.8710	2.7226	3.5865	3.3432		1.1118	2.4694	2.7716	3.4627	1.5348	2.1899	2.1703
H10	2.1667	3.0977	2.5156	2.5173	2.4354	3.2802	3.9136	4.1204	1.1118		2.8390	2.6899	3.8721	2.1730	2.4417	3.0781
C11	3.8455	4.0827	4.2994	4.6347	2.7126	1.5337	2.2142	2.1973	2.4694	2.8390		1.1109	1.1099	1.5310	2.2068	2.1769
H12	4.2627	4.7396	4.6321	4.9239	3.0852	2.1756	2.4374	3.0910	2.7716	2.6899	1.1109		1.7914	2.1728	2.5076	3.0940
H13	4.7130	4.8092	5.0645	5.5961	3.7025	2.1943	2.7111	2.4556	3.4627	3.8721	1.1099	1.7914		2.2070	2.6255	2.5127
C14	2.5766	2.8376	2.8598	3.5369	2.7087	2.4539	3.4215	2.8901	1.5348	2.1730	1.5310	2.1728	2.2070		1.1106	1.1126
H15	2.9834	3.3971	2.8438	3.9656	3.7024	3.4508	4.3185	3.9209	2.1899	2.4417	2.2068	2.5076	2.6255	1.1106		1.7929
H16	2.6978	2.5092	3.0059	3.7425	3.0725	2.7572	3.8359	2.7528	2.1703	3.0781	2.1769	3.0940	2.5127	1.1126	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.456	C1	C9	H10	109.423
C1	C9	C14	114.636	H2	C1	H3	108.550
H2	C1	H4	107.934	H2	C1	C9	110.878
H3	C1	H4	107.494	H3	C1	C9	110.226
H4	C1	C9	111.633	S5	C6	H7	109.036
S5	C6	H8	108.963	S5	C6	C11	106.032
S5	C9	H10	106.685	S5	C9	C14	104.940
C6	S5	C9	93.936	C6	C11	H12	109.672
C6	C11	H13	111.192	C6	C11	C14	106.395
H7	C6	H8	108.334	H7	C6	C11	112.936
H8	C6	C11	111.444	C9	C14	C11	107.309
C9	C14	H15	110.728	C9	C14	H16	109.083
H10	C9	C14	109.341	C11	C14	H15	112.340
C11	C14	H16	109.856	H12	C11	H13	107.540
H12	C11	C14	109.638	H13	C11	C14	112.397
H15	C14	H16	107.498

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.011
2	H	0.038
3	H	0.032
4	H	0.040
5	S	-0.059
6	C	-0.108
7	H	0.055
8	H	0.061
9	C	-0.213
10	H	0.045
11	C	-0.023
12	H	0.034
13	H	0.021
14	C	0.020
15	H	0.022
16	H	0.027

	x	y	z	Total
	0.322	1.880	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	12.488	-0.133	0.290
y	-0.133	11.010	-0.049
z	0.290	-0.049	8.595

<r²>	206.225
(<r²>)^1/2	14.361

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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