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	hartrees
Energy at 0K	-594.306269
Energy at 298.15K	-594.317933
Nuclear repulsion energy	310.826802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3038	18.94
2	A	3052	3034	21.00
3	A	3049	3031	21.70
4	A	3042	3024	10.49
5	A	3022	3004	21.01
6	A	2990	2973	9.34
7	A	2986	2969	61.30
8	A	2975	2958	27.42
9	A	2970	2953	25.56
10	A	2961	2944	6.80
11	A	1432	1423	4.45
12	A	1427	1418	1.30
13	A	1412	1404	5.61
14	A	1405	1397	2.08
15	A	1396	1388	4.08
16	A	1345	1337	9.62
17	A	1310	1302	4.22
18	A	1284	1276	0.73
19	A	1256	1249	2.62
20	A	1236	1229	5.11
21	A	1196	1189	3.51
22	A	1177	1170	12.91
23	A	1133	1126	0.72
24	A	1087	1081	0.05
25	A	1038	1032	0.34
26	A	1020	1014	1.15
27	A	1007	1001	0.57
28	A	970	965	2.00
29	A	928	923	0.37
30	A	908	903	0.34
31	A	863	858	2.94
32	A	826	821	0.70
33	A	788	784	1.56
34	A	697	693	4.74
35	A	667	663	2.20
36	A	589	585	1.05
37	A	480	477	0.19
38	A	369	367	0.20
39	A	343	341	0.10
40	A	225	224	0.12
41	A	188	187	0.18
42	A	110	109	2.18

Atom	x (Å)	y (Å)	z (Å)
S1	-1.471	-0.456	-0.267
C2	1.884	-0.321	-0.828
H3	1.192	-0.271	-1.694
H4	2.657	0.464	-0.957
H5	2.393	-1.305	-0.868
C6	-0.019	-1.156	0.653
H7	0.225	-2.149	0.226
H8	-0.297	-1.292	1.718
C9	1.132	-0.145	0.498
H10	1.848	-0.286	1.337
C11	-0.754	1.255	-0.314
H12	-1.526	1.980	0.007
H13	-0.467	1.495	-1.358
C14	0.460	1.237	0.625
H15	0.119	1.383	1.671
H16	1.164	2.062	0.385

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4042	3.0272	4.2852	4.0018	1.8557	2.4460	2.4528	2.7301	3.6897	1.8555	2.4522	2.4505	2.7185	3.1089	3.7023
C2	3.4042		1.1094	1.1092	1.1089	2.5525	2.6848	3.4908	1.5345	2.1658	3.1152	4.1979	3.0171	2.5625	3.5021	2.7696
H3	3.0272	1.1094		1.7968	1.7872	2.7860	2.8550	3.8608	2.1961	3.1012	2.8318	3.9181	2.4460	2.8614	3.9003	3.1253
H4	4.2852	1.1092	1.7968		1.7909	3.5188	3.7612	4.3554	2.1943	2.5459	3.5599	4.5528	3.3137	2.8156	3.7676	2.5665
H5	4.0018	1.1089	1.7872	1.7909		2.8562	2.5717	3.7323	2.1915	2.4898	4.0943	5.1886	4.0322	3.5255	4.3411	3.7977
C6	1.8557	2.5525	2.7860	3.5188	2.8562		1.1082	1.1091	1.5396	2.1702	2.6993	3.5390	3.3575	2.4409	2.7388	3.4393
H7	2.4460	2.6848	2.8550	3.7612	2.5717	1.1082		1.7987	2.2164	2.7094	3.5824	4.4904	4.0330	3.4178	3.8177	4.3178
H8	2.4528	3.4908	3.8608	4.3554	3.7323	1.1091	1.7987		2.2013	2.3995	3.2896	3.8913	4.1541	2.8572	2.7069	3.8935
C9	2.7301	1.5345	2.1961	2.1943	2.1915	1.5396	2.2164	2.2013		1.1124	2.4845	3.4382	2.9474	1.5421	2.1766	2.2106
H10	3.6897	2.1658	3.1012	2.5459	2.4898	2.1702	2.7094	2.3995	1.1124		3.4449	4.2764	3.9738	2.1801	2.4259	2.6246
C11	1.8555	3.1152	2.8318	3.5599	4.0943	2.6993	3.5824	3.2896	2.4845	3.4449		1.1073	1.1092	1.5346	2.1724	2.1948
H12	2.4522	4.1979	3.9181	4.5528	5.1886	3.5390	4.4904	3.8913	3.4382	4.2764	1.1073		1.7949	2.2088	2.4153	2.7175
H13	2.4505	3.0171	2.4460	3.3137	4.0322	3.3575	4.0330	4.1541	2.9474	3.9738	1.1092	1.7949		2.2038	3.0875	2.4533
C14	2.7185	2.5625	2.8614	2.8156	3.5255	2.4409	3.4178	2.8572	1.5421	2.1801	1.5346	2.2088	2.2038		1.1102	1.1105
H15	3.1089	3.5021	3.9003	3.7676	4.3411	2.7388	3.8177	2.7069	2.1766	2.4259	2.1724	2.4153	3.0875	1.1102		1.7907
H16	3.7023	2.7696	3.1253	2.5665	3.7977	3.4393	4.3178	3.8935	2.2106	2.6246	2.1948	2.7175	2.4533	1.1105	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.588	S1	C6	H8	109.033
S1	C6	C9	106.670	S1	C11	H12	109.095
S1	C11	H13	108.881	S1	C11	C14	106.239
C2	C9	C6	112.259	C2	C9	H10	108.770
C2	C9	C14	112.792	H3	C2	H4	108.168
H3	C2	H5	107.350	H3	C2	C9	111.312
H4	C2	H5	107.688	H4	C2	C9	111.180
H5	C2	C9	110.973	C6	S1	C11	93.329
C6	C9	H10	108.770	C6	C9	C14	104.758
H7	C6	H8	108.426	H7	C6	C9	112.640
H8	C6	C9	111.390	C9	C14	C11	107.709
C9	C14	H15	109.214	C9	C14	H16	111.867
H10	C9	C14	109.365	C11	C14	H15	109.401
C11	C14	H16	111.140	H12	C11	H13	108.155
H12	C11	C14	112.453	H13	C11	C14	111.934
H15	C14	H16	107.483

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-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	S	-0.075
2	C	-0.007
3	H	0.042
4	H	0.028
5	H	0.032
6	C	-0.057
7	H	0.049
8	H	0.056
9	C	-0.143
10	H	0.003
11	C	-0.110
12	H	0.057
13	H	0.060
14	C	0.017
15	H	0.028
16	H	0.020

	x	y	z	Total
	1.714	0.738	0.649	1.976
CHELPG
AIM
ESP

	x	y	z
x	11.216	0.012	0.387
y	0.012	10.975	-0.289
z	0.387	-0.289	9.191

<r²>	196.427
(<r²>)^1/2	14.015

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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