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	hartrees
Energy at 0K	-594.778253
Energy at 298.15K	-594.790299
HF Energy	-594.778253
Nuclear repulsion energy	313.973087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3010	12.35
2	A	3140	3004	11.41
3	A	3127	2991	33.21
4	A	3124	2988	26.86
5	A	3112	2977	26.39
6	A	3089	2955	13.75
7	A	3087	2953	48.42
8	A	3071	2937	31.41
9	A	3060	2927	9.19
10	A	3051	2918	24.14
11	A	1525	1459	7.29
12	A	1522	1456	1.48
13	A	1506	1440	4.52
14	A	1500	1435	5.48
15	A	1490	1425	5.16
16	A	1423	1361	10.82
17	A	1380	1320	3.68
18	A	1352	1293	1.71
19	A	1328	1271	2.51
20	A	1306	1249	4.19
21	A	1267	1212	7.49
22	A	1245	1191	4.64
23	A	1199	1147	2.33
24	A	1149	1099	0.24
25	A	1092	1045	0.55
26	A	1079	1032	0.54
27	A	1051	1006	0.37
28	A	1009	965	1.35
29	A	977	934	0.14
30	A	946	905	0.70
31	A	917	877	2.30
32	A	869	832	1.05
33	A	811	776	1.42
34	A	732	700	4.46
35	A	703	673	2.19
36	A	620	593	0.60
37	A	501	479	0.10
38	A	392	375	0.13
39	A	368	352	0.18
40	A	260	248	0.03
41	A	211	202	0.27
42	A	121	116	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	-1.463	-0.451	-0.259
C2	1.901	-0.298	-0.803
H3	1.243	-0.243	-1.671
H4	2.657	0.482	-0.896
H5	2.409	-1.262	-0.837
C6	-0.018	-1.164	0.615
H7	0.233	-2.120	0.160
H8	-0.285	-1.333	1.657
C9	1.117	-0.144	0.498
H10	1.807	-0.289	1.332
C11	-0.760	1.239	-0.314
H12	-1.519	1.953	-0.001
H13	-0.470	1.472	-1.337
C14	0.444	1.225	0.623
H15	0.099	1.365	1.649
H16	1.132	2.039	0.390

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4109	3.0593	4.2719	3.9980	1.8334	2.4169	2.4160	2.7065	3.6405	1.8309	2.4177	2.4176	2.6874	3.0625	3.6546
C2	3.4109		1.0901	1.0908	1.0902	2.5384	2.6510	3.4500	1.5264	2.1374	3.1122	4.1717	3.0067	2.5454	3.4681	2.7345
H3	3.0593	1.0901		1.7677	1.7584	2.7686	2.8101	3.8209	2.1746	3.0559	2.8381	3.9036	2.4476	2.8387	3.8624	3.0771
H4	4.2719	1.0908	1.7677		1.7632	3.4857	3.7098	4.2979	2.1693	2.5063	3.5482	4.5163	3.3092	2.7854	3.7148	2.5301
H5	3.9980	1.0902	1.7584	1.7632		2.8301	2.5425	3.6722	2.1680	2.4528	4.0714	5.1440	4.0020	3.4905	4.2921	3.7462
C6	1.8334	2.5384	2.7686	3.4857	2.8301		1.0883	1.0886	1.5305	2.1476	2.6813	3.5134	3.3112	2.4335	2.7350	3.4107
H7	2.4169	2.6510	2.8101	3.7098	2.5425	1.0883		1.7683	2.1906	2.6841	3.5353	4.4366	3.9551	3.3839	3.7925	4.2614
H8	2.4160	3.4500	3.8209	4.2979	3.6722	1.0886	1.7683		2.1737	2.3615	3.2753	3.8816	4.1069	2.8545	2.7262	3.8715
C9	2.7065	1.5264	2.1746	2.1693	2.1680	1.5305	2.1906	2.1737		1.0922	2.4697	3.4051	2.9151	1.5317	2.1545	2.1861
H10	3.6405	2.1374	3.0559	2.5063	2.4528	2.1476	2.6841	2.3615	1.0922		3.4112	4.2263	3.9253	2.1575	2.3989	2.6001
C11	1.8309	3.1122	2.8381	3.5482	4.0714	2.6813	3.5353	3.2753	2.4697	3.4112		1.0870	1.0884	1.5255	2.1462	2.1721
H12	2.4177	4.1717	3.9036	4.5163	5.1440	3.5134	4.4366	3.8816	3.4051	4.2263	1.0870		1.7646	2.1836	2.3839	2.6811
H13	2.4176	3.0067	2.4476	3.3092	4.0020	3.3112	3.9551	4.1069	2.9151	3.9253	1.0884	1.7646		2.1759	3.0409	2.4227
C14	2.6874	2.5454	2.8387	2.7854	3.4905	2.4335	3.3839	2.8545	1.5317	2.1575	1.5255	2.1836	2.1759		1.0913	1.0912
H15	3.0625	3.4681	3.8624	3.7148	4.2921	2.7350	3.7925	2.7262	2.1545	2.3989	2.1462	2.3839	3.0409	1.0913		1.7624
H16	3.6546	2.7345	3.0771	2.5301	3.7462	3.4107	4.2614	3.8715	2.1861	2.6001	2.1721	2.6811	2.4227	1.0912	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.945	S1	C6	H8	108.868
S1	C6	C9	106.791	S1	C11	H12	109.239
S1	C11	H13	109.157	S1	C11	C14	106.032
C2	C9	C6	112.271	C2	C9	H10	108.276
C2	C9	C14	112.683	H3	C2	H4	108.302
H3	C2	H5	107.515	H3	C2	C9	111.330
H4	C2	H5	107.890	H4	C2	C9	110.868
H5	C2	C9	110.794	C6	S1	C11	94.066
C6	C9	H10	108.786	C6	C9	C14	105.253
H7	C6	H8	108.645	H7	C6	C9	112.445
H8	C6	C9	111.063	C9	C14	C11	107.769
C9	C14	H15	109.301	C9	C14	H16	111.813
H10	C9	C14	109.483	C11	C14	H15	109.080
C11	C14	H16	111.130	H12	C11	H13	108.415
H12	C11	C14	112.321	H13	C11	C14	111.606
H15	C14	H16	107.712

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.238
2	C	-1.073
3	H	0.311
4	H	0.244
5	H	0.245
6	C	-0.637
7	H	0.253
8	H	0.243
9	C	0.311
10	H	0.402
11	C	-0.446
12	H	0.272
13	H	0.214
14	C	-0.554
15	H	0.162
16	H	0.292

	x	y	z	Total
	1.909	0.791	0.715	2.186
CHELPG
AIM
ESP

	x	y	z
x	12.452	0.081	0.209
y	0.081	11.819	-0.124
z	0.209	-0.124	10.539

<r²>	193.642
(<r²>)^1/2	13.916

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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