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	hartrees
Energy at 0K	-591.574152
Energy at 298.15K	-591.585784
Nuclear repulsion energy	305.323900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3075	14.62
2	A	3083	3066	11.49
3	A	3049	3032	24.55
4	A	3036	3019	31.59
5	A	3032	3016	22.19
6	A	3024	3008	22.98
7	A	3018	3001	8.51
8	A	2983	2966	27.27
9	A	2975	2959	23.76
10	A	2965	2949	7.90
11	A	1540	1531	5.94
12	A	1527	1518	3.30
13	A	1509	1501	4.17
14	A	1499	1491	3.14
15	A	1493	1485	5.74
16	A	1420	1412	10.28
17	A	1367	1360	4.34
18	A	1328	1321	8.56
19	A	1297	1290	4.32
20	A	1279	1272	6.46
21	A	1227	1220	3.64
22	A	1207	1200	13.40
23	A	1161	1154	1.01
24	A	1131	1125	0.30
25	A	1072	1067	0.91
26	A	1051	1045	2.07
27	A	1006	1000	0.73
28	A	960	955	1.01
29	A	931	926	0.56
30	A	896	891	1.88
31	A	868	863	3.21
32	A	826	821	1.14
33	A	765	761	2.99
34	A	672	668	6.76
35	A	609	606	4.76
36	A	546	543	2.12
37	A	468	466	0.45
38	A	370	368	0.42
39	A	347	345	0.14
40	A	231	230	0.12
41	A	187	186	0.16
42	A	112	112	3.12

Atom	x (Å)	y (Å)	z (Å)
S1	-1.524	-0.450	-0.267
C2	1.859	-0.358	-0.880
H3	1.114	-0.323	-1.691
H4	2.613	0.429	-1.048
H5	2.365	-1.337	-0.920
C6	0.003	-1.182	0.694
H7	0.221	-2.169	0.264
H8	-0.284	-1.276	1.750
C9	1.161	-0.167	0.496
H10	1.902	-0.310	1.304
C11	-0.716	1.322	-0.305
H12	-1.471	2.041	0.037
H13	-0.433	1.532	-1.344
C14	0.515	1.249	0.637
H15	0.187	1.395	1.680
H16	1.241	2.040	0.383

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4387	3.0007	4.3004	4.0414	1.9471	2.5058	2.5075	2.8057	3.7718	1.9485	2.5103	2.5063	2.8035	3.1811	3.7780
C2	3.4387		1.1017	1.1030	1.1030	2.5688	2.6966	3.5143	1.5545	2.1853	3.1280	4.2054	3.0062	2.5864	3.5240	2.7801
H3	3.0007	1.1017		1.7956	1.7854	2.7683	2.8342	3.8351	2.1935	3.0976	2.8244	3.9062	2.4396	2.8720	3.8951	3.1469
H4	4.3004	1.1030	1.7956		1.7884	3.5270	3.7675	4.3734	2.2012	2.5657	3.5257	4.5226	3.2522	2.8127	3.7757	2.5541
H5	4.0414	1.1030	1.7854	1.7884		2.8647	2.5869	3.7617	2.1968	2.4941	4.1164	5.2005	4.0295	3.5408	4.3552	3.7908
C6	1.9471	2.5688	2.7683	3.5270	2.8647		1.0981	1.0984	1.5529	2.1772	2.7911	3.6049	3.4223	2.4854	2.7651	3.4664
H7	2.5058	2.6966	2.8342	3.7675	2.5869	1.0981		1.8053	2.2246	2.7144	3.6597	4.5430	4.0881	3.4511	3.8348	4.3332
H8	2.5075	3.5143	3.8351	4.3734	3.7617	1.0984	1.8053		2.2119	2.4316	3.3414	3.9177	4.1814	2.8734	2.7131	3.8982
C9	2.8057	1.5545	2.1935	2.2012	2.1968	1.5529	2.2246	2.2119		1.1058	2.5266	3.4662	2.9685	1.5628	2.1881	2.2113
H10	3.7718	2.1853	3.0976	2.5657	2.4941	2.1772	2.7144	2.4316	1.1058		3.4800	4.3026	3.9822	2.1912	2.4470	2.6091
C11	1.9485	3.1280	2.8244	3.5257	4.1164	2.7911	3.6597	3.3414	2.5266	3.4800		1.0971	1.0973	1.5514	2.1818	2.1959
H12	2.5103	4.2054	3.9062	4.5226	5.2005	3.6049	4.5430	3.9177	3.4662	4.3026	1.0971		1.8019	2.2204	2.4218	2.7350
H13	2.5063	3.0062	2.4396	3.2522	4.0295	3.4223	4.0881	4.1814	2.9685	3.9822	1.0973	1.8019		2.2136	3.0897	2.4587
C14	2.8035	2.5864	2.8720	2.8127	3.5408	2.4854	3.4511	2.8734	1.5628	2.1912	1.5514	2.2204	2.2136		1.1031	1.1039
H15	3.1811	3.5240	3.8951	3.7757	4.3552	2.7651	3.8348	2.7131	2.1881	2.4470	2.1818	2.4218	3.0897	1.1031		1.7917
H16	3.7780	2.7801	3.1469	2.5541	3.7908	3.4664	4.3332	3.8982	2.2113	2.6091	2.1959	2.7350	2.4587	1.1039	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	107.445	S1	C6	H8	107.555
S1	C6	C9	106.021	S1	C11	H12	107.719
S1	C11	H13	107.426	S1	C11	C14	105.899
C2	C9	C6	111.514	C2	C9	H10	109.294
C2	C9	C14	112.132	H3	C2	H4	109.066
H3	C2	H5	108.159	H3	C2	C9	110.171
H4	C2	H5	108.330	H4	C2	C9	110.698
H5	C2	C9	110.352	C6	S1	C11	91.527
C6	C9	H10	108.780	C6	C9	C14	105.819
H7	C6	H8	110.557	H7	C6	C9	112.976
H8	C6	C9	111.935	C9	C14	C11	108.453
C9	C14	H15	109.103	C9	C14	H16	110.867
H10	C9	C14	109.194	C11	C14	H15	109.395
C11	C14	H16	110.450	H12	C11	H13	110.388
H12	C11	C14	112.809	H13	C11	C14	112.252
H15	C14	H16	108.550

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

using model chemistry: BLYP/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	S	0.167
2	C	-0.507
3	H	0.200
4	H	0.173
5	H	0.177
6	C	-0.528
7	H	0.210
8	H	0.209
9	C	-0.214
10	H	0.187
11	C	-0.552
12	H	0.214
13	H	0.212
14	C	-0.325
15	H	0.189
16	H	0.186

	x	y	z	Total
	2.170	0.895	0.754	2.465
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>	202.043
(<r²>)^1/2	14.214

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

using model chemistry: BLYP/3-21G

States and conformations

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