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	hartrees
Energy at 0K	-594.727327
Energy at 298.15K	-594.739056
HF Energy	-594.727327
Nuclear repulsion energy	312.210751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3018	20.63
2	A	3055	3012	22.79
3	A	3054	3012	35.31
4	A	3047	3004	29.38
5	A	3028	2986	34.69
6	A	3008	2966	7.91
7	A	3004	2962	67.08
8	A	2988	2946	39.54
9	A	2981	2940	33.13
10	A	2972	2930	11.45
11	A	1484	1463	4.87
12	A	1478	1457	0.99
13	A	1466	1445	5.04
14	A	1459	1438	1.79
15	A	1452	1432	3.66
16	A	1382	1363	8.24
17	A	1344	1325	5.42
18	A	1311	1293	2.28
19	A	1285	1267	2.83
20	A	1269	1251	6.00
21	A	1221	1204	5.77
22	A	1204	1187	7.33
23	A	1152	1136	1.11
24	A	1116	1100	0.22
25	A	1056	1041	0.54
26	A	1042	1028	0.75
27	A	1017	1003	0.42
28	A	971	957	1.24
29	A	941	928	0.20
30	A	909	897	0.86
31	A	883	870	2.25
32	A	839	828	0.66
33	A	781	770	1.51
34	A	697	687	4.38
35	A	660	650	2.57
36	A	588	580	0.68
37	A	485	478	0.20
38	A	373	368	0.17
39	A	348	343	0.14
40	A	225	222	0.10
41	A	188	185	0.17
42	A	105	104	2.25

Atom	x (Å)	y (Å)	z (Å)
S1	-1.470	-0.450	-0.263
C2	1.887	-0.313	-0.821
H3	1.209	-0.250	-1.678
H4	2.652	0.462	-0.931
H5	2.385	-1.288	-0.863
C6	-0.019	-1.163	0.636
H7	0.225	-2.131	0.193
H8	-0.291	-1.314	1.685
C9	1.126	-0.149	0.498
H10	1.827	-0.292	1.331
C11	-0.751	1.252	-0.313
H12	-1.512	1.968	0.006
H13	-0.463	1.486	-1.341
C14	0.459	1.231	0.626
H15	0.120	1.376	1.658
H16	1.156	2.041	0.386

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4059	3.0365	4.2746	3.9901	1.8496	2.4302	2.4348	2.7221	3.6654	1.8485	2.4338	2.4341	2.7086	3.0903	3.6780
C2	3.4059		1.0943	1.0951	1.0948	2.5454	2.6641	3.4676	1.5320	2.1525	3.1099	4.1763	3.0054	2.5532	3.4811	2.7451
H3	3.0365	1.0943		1.7742	1.7665	2.7743	2.8299	3.8325	2.1801	3.0714	2.8224	3.8937	2.4344	2.8397	3.8671	3.0845
H4	4.2746	1.0951	1.7742		1.7714	3.4977	3.7262	4.3198	2.1785	2.5228	3.5486	4.5260	3.3050	2.7976	3.7346	2.5428
H5	3.9901	1.0948	1.7665	1.7714		2.8363	2.5485	3.6953	2.1763	2.4730	4.0731	5.1516	4.0040	3.5031	4.3101	3.7620
C6	1.8496	2.5454	2.7743	3.4977	2.8363		1.0927	1.0935	1.5358	2.1561	2.6961	3.5254	3.3351	2.4412	2.7395	3.4223
H7	2.4302	2.6641	2.8299	3.7262	2.5485	1.0927		1.7773	2.1992	2.6914	3.5577	4.4561	3.9891	3.3983	3.8018	4.2800
H8	2.4348	3.4676	3.8325	4.3198	3.6953	1.0935	1.7773		2.1848	2.3784	3.2841	3.8832	4.1258	2.8567	2.7208	3.8782
C9	2.7221	1.5320	2.1801	2.1785	2.1763	1.5358	2.1992	2.1848		1.0976	2.4789	3.4178	2.9294	1.5380	2.1631	2.1933
H10	3.6654	2.1525	3.0714	2.5228	2.4730	2.1561	2.6914	2.3784	1.0976		3.4256	4.2442	3.9428	2.1658	2.4089	2.6055
C11	1.8485	3.1099	2.8224	3.5486	4.0731	2.6961	3.5577	3.2841	2.4789	3.4256		1.0919	1.0932	1.5314	2.1579	2.1797
H12	2.4338	4.1763	3.8937	4.5260	5.1516	3.5254	4.4561	3.8832	3.4178	4.2442	1.0919		1.7736	2.1931	2.3962	2.6960
H13	2.4341	3.0054	2.4344	3.3050	4.0040	3.3351	3.9891	4.1258	2.9294	3.9428	1.0932	1.7736		2.1868	3.0566	2.4318
C14	2.7086	2.5532	2.8397	2.7976	3.5031	2.4412	3.3983	2.8567	1.5380	2.1658	1.5314	2.1931	2.1868		1.0956	1.0959
H15	3.0903	3.4811	3.8671	3.7346	4.3101	2.7395	3.8018	2.7208	2.1631	2.4089	2.1579	2.3962	3.0566	1.0956		1.7705
H16	3.6780	2.7451	3.0845	2.5428	3.7620	3.4223	4.2800	3.8782	2.1933	2.6055	2.1797	2.6960	2.4318	1.0959	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.980	S1	C6	H8	108.954
S1	C6	C9	106.763	S1	C11	H12	109.228
S1	C11	H13	109.240	S1	C11	C14	106.169
C2	C9	C6	112.284	C2	C9	H10	108.355
C2	C9	C14	112.835	H3	C2	H4	108.253
H3	C2	H5	107.457	H3	C2	C9	111.275
H4	C2	H5	107.867	H4	C2	C9	111.033
H5	C2	C9	110.806	C6	S1	C11	93.821
C6	C9	H10	108.715	C6	C9	C14	105.138
H7	C6	H8	108.512	H7	C6	C9	112.444
H8	C6	C9	111.112	C9	C14	C11	107.883
C9	C14	H15	109.170	C9	C14	H16	111.907
H10	C9	C14	109.411	C11	C14	H15	109.027
C11	C14	H16	111.165	H12	C11	H13	108.258
H12	C11	C14	112.341	H13	C11	C14	111.544
H15	C14	H16	107.644

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

using model chemistry: B97D3/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	-0.154
2	C	-0.269
3	H	0.094
4	H	0.078
5	H	0.080
6	C	-0.126
7	H	0.083
8	H	0.094
9	C	-0.013
10	H	0.068
11	C	-0.141
12	H	0.094
13	H	0.091
14	C	-0.122
15	H	0.073
16	H	0.069

	x	y	z	Total
	1.813	0.773	0.696	2.090
CHELPG
AIM
ESP

	x	y	z
x	12.237	0.080	0.382
y	0.080	11.734	-0.229
z	0.382	-0.229	9.969

<r²>	195.381
(<r²>)^1/2	13.978

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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