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	hartrees
Energy at 0K	-591.694731
Energy at 298.15K	-591.706601
Nuclear repulsion energy	307.422681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3053	8.51
2	A	3165	3021	25.56
3	A	3148	3005	23.24
4	A	3142	3000	17.56
5	A	3137	2994	5.66
6	A	3127	2985	12.59
7	A	3119	2977	2.97
8	A	3089	2949	16.20
9	A	3080	2940	19.72
10	A	3068	2929	17.54
11	A	1565	1494	11.36
12	A	1554	1483	8.58
13	A	1547	1476	0.93
14	A	1537	1467	12.16
15	A	1531	1462	5.58
16	A	1466	1399	11.91
17	A	1403	1340	2.47
18	A	1394	1331	1.16
19	A	1364	1302	4.12
20	A	1325	1265	12.83
21	A	1315	1255	12.11
22	A	1265	1208	6.49
23	A	1228	1172	10.66
24	A	1174	1120	0.73
25	A	1129	1077	0.06
26	A	1112	1061	2.39
27	A	1066	1018	8.19
28	A	1041	993	1.32
29	A	1005	960	5.97
30	A	974	930	5.94
31	A	913	871	1.40
32	A	879	839	1.69
33	A	858	819	4.87
34	A	663	633	3.81
35	A	620	592	4.45
36	A	534	510	1.28
37	A	462	441	0.08
38	A	411	393	0.91
39	A	293	279	1.68
40	A	265	253	0.26
41	A	245	234	0.19
42	A	96	91	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.274	0.141	0.225
H2	-2.174	0.009	1.306
H3	-2.854	1.051	0.027
H4	-2.829	-0.711	-0.177
S5	0.115	-1.331	-0.075
C6	1.696	-0.344	0.305
H7	2.530	-0.825	-0.206
H8	1.852	-0.365	1.385
C9	-0.896	0.252	-0.416
H10	-0.976	0.345	-1.503
C11	1.424	1.079	-0.196
H12	1.560	1.120	-1.282
H13	2.112	1.792	0.272
C14	-0.040	1.391	0.149
H15	-0.362	2.351	-0.269
H16	-0.162	1.421	1.239

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0939	1.0968	1.0939	2.8221	4.0002	4.9189	4.3160	1.5238	2.1704	3.8380	4.2337	4.6863	2.5608	2.9633	2.6700
H2	1.0939		1.7844	1.7748	2.9905	4.0126	5.0109	4.0442	2.1583	3.0719	4.0426	4.6765	4.7553	2.7927	3.3533	2.4589
H3	1.0968	1.7844		1.7740	3.8075	4.7668	5.7056	5.0985	2.1602	2.5225	4.2833	4.6035	5.0264	2.8368	2.8257	2.9754
H4	1.0939	1.7748	1.7740		3.0104	4.5655	5.3604	4.9475	2.1730	2.5113	4.6146	4.8821	5.5570	3.5079	3.9334	3.6972
S5	2.8221	2.9905	3.8075	3.0104		1.9022	2.4712	2.4667	1.9092	2.4571	2.7457	3.0909	3.7230	2.7357	3.7181	3.0629
C6	4.0002	4.0126	4.7668	4.5655	1.9022		1.0901	1.0910	2.7558	3.2987	1.5336	2.1641	2.1764	2.4593	3.4395	2.7278
H7	4.9189	5.0109	5.7056	5.3604	2.4712	1.0901		1.7897	3.5973	3.9164	2.2019	2.4250	2.6922	3.4115	4.2957	3.7921
H8	4.3160	4.0442	5.0985	4.9475	2.4667	1.0910	1.7897		3.3434	4.1036	2.1833	3.0664	2.4405	2.8616	3.8747	2.6959
C9	1.5238	2.1583	2.1602	2.1730	1.9092	2.7558	3.5973	3.3434		1.0931	2.4728	2.7446	3.4484	1.5330	2.1710	2.1558
H10	2.1704	3.0719	2.5225	2.5113	2.4571	3.2987	3.9164	4.1036	1.0931		2.8294	2.6603	3.8438	2.1676	2.4338	3.0558
C11	3.8380	4.0426	4.2833	4.6146	2.7457	1.5336	2.2019	2.1833	2.4728	2.8294		1.0956	1.0952	1.5358	2.1937	2.1656
H12	4.2337	4.6765	4.6035	4.8821	3.0909	2.1641	2.4250	3.0664	2.7446	2.6603	1.0956		1.7806	2.1634	2.4970	3.0676
H13	4.6863	4.7553	5.0264	5.5570	3.7230	2.1764	2.6922	2.4405	3.4484	3.8438	1.0952	1.7806		2.1922	2.5934	2.4984
C14	2.5608	2.7927	2.8368	3.5079	2.7357	2.4593	3.4115	2.8616	1.5330	2.1676	1.5358	2.1634	2.1922		1.0958	1.0969
H15	2.9633	3.3533	2.8257	3.9334	3.7181	3.4395	4.2957	3.8747	2.1710	2.4338	2.1937	2.4970	2.5934	1.0958		1.7826
H16	2.6700	2.4589	2.9754	3.6972	3.0629	2.7278	3.7921	2.6959	2.1558	3.0558	2.1656	3.0676	2.4984	1.0969	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.082	C1	C9	H10	110.998
C1	C9	C14	113.809	H2	C1	H3	109.085
H2	C1	H4	108.425	H2	C1	C9	109.993
H3	C1	H4	108.152	H3	C1	C9	109.975
H4	C1	C9	111.156	S5	C6	H7	108.272
S5	C6	H8	107.907	S5	C6	C11	105.596
S5	C9	H10	106.670	S5	C9	C14	104.737
C6	S5	C9	92.614	C6	C11	H12	109.671
C6	C11	H13	110.665	C6	C11	C14	106.495
H7	C6	H8	110.284	H7	C6	C11	113.034
H8	C6	C11	111.467	C9	C14	C11	107.380
C9	C14	H15	110.243	C9	C14	H16	108.985
H10	C9	C14	110.133	C11	C14	H15	111.860
C11	C14	H16	109.560	H12	C11	H13	108.736
H12	C11	C14	109.468	H13	C11	C14	111.775
H15	C14	H16	108.769

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

using model chemistry: mPW1PW91/3-21G

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	-0.603
2	H	0.230
3	H	0.218
4	H	0.230
5	S	0.246
6	C	-0.668
7	H	0.257
8	H	0.254
9	C	-0.505
10	H	0.258
11	C	-0.438
12	H	0.235
13	H	0.233
14	C	-0.407
15	H	0.231
16	H	0.231

	x	y	z	Total
	0.349	2.462	0.054	2.488
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>	207.011
(<r²>)^1/2	14.388

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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