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	hartrees
Energy at 0K	-594.754190
Energy at 298.15K	-594.766077
Nuclear repulsion energy	313.188163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3020	14.09
2	A	3146	3014	13.17
3	A	3140	3009	28.27
4	A	3137	3006	25.54
5	A	3118	2988	24.11
6	A	3090	2961	7.83
7	A	3087	2958	61.34
8	A	3070	2942	36.10
9	A	3058	2931	6.54
10	A	3055	2928	25.83
11	A	1494	1431	3.39
12	A	1492	1430	3.41
13	A	1474	1413	6.47
14	A	1470	1408	4.82
15	A	1463	1402	4.12
16	A	1401	1343	11.76
17	A	1362	1305	3.50
18	A	1337	1281	1.03
19	A	1310	1255	2.51
20	A	1287	1233	3.81
21	A	1251	1199	7.82
22	A	1229	1178	7.02
23	A	1182	1133	1.32
24	A	1128	1081	0.16
25	A	1078	1033	0.34
26	A	1065	1020	0.59
27	A	1042	998	0.44
28	A	1006	964	1.83
29	A	963	923	0.30
30	A	941	902	0.34
31	A	899	862	2.32
32	A	858	823	1.09
33	A	814	780	1.49
34	A	729	699	5.06
35	A	701	672	2.25
36	A	614	588	0.81
37	A	496	476	0.13
38	A	378	362	0.16
39	A	354	339	0.16
40	A	230	221	0.06
41	A	189	181	0.20
42	A	112	107	2.38

Atom	x (Å)	y (Å)	z (Å)
S1	-1.462	-0.450	-0.263
C2	1.880	-0.308	-0.817
H3	1.203	-0.250	-1.678
H4	2.644	0.472	-0.928
H5	2.386	-1.281	-0.859
C6	-0.019	-1.160	0.632
H7	0.229	-2.130	0.187
H8	-0.291	-1.315	1.683
C9	1.121	-0.147	0.497
H10	1.824	-0.291	1.331
C11	-0.751	1.245	-0.313
H12	-1.514	1.962	0.007
H13	-0.461	1.484	-1.343
C14	0.453	1.225	0.626
H15	0.110	1.366	1.659
H16	1.150	2.042	0.392

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3908	3.0236	4.2606	3.9816	1.8404	2.4257	2.4296	2.7090	3.6550	1.8386	2.4277	2.4301	2.6944	3.0757	3.6683
C2	3.3908		1.0973	1.0975	1.0973	2.5364	2.6564	3.4609	1.5260	2.1489	3.0968	4.1660	2.9950	2.5439	3.4745	2.7417
H3	3.0236	1.0973		1.7787	1.7700	2.7670	2.8212	3.8286	2.1788	3.0728	2.8138	3.8880	2.4266	2.8369	3.8662	3.0893
H4	4.2606	1.0975	1.7787		1.7733	3.4914	3.7216	4.3157	2.1757	2.5215	3.5360	4.5151	3.2924	2.7901	3.7308	2.5376
H5	3.9816	1.0973	1.7700	1.7733		2.8324	2.5437	3.6919	2.1737	2.4686	4.0645	5.1459	3.9980	3.4964	4.3051	3.7594
C6	1.8404	2.5364	2.7670	3.4914	2.8324		1.0959	1.0962	1.5308	2.1539	2.6859	3.5180	3.3295	2.4316	2.7302	3.4167
H7	2.4257	2.6564	2.8212	3.7216	2.5437	1.0959		1.7813	2.1967	2.6904	3.5501	4.4519	3.9844	3.3916	3.7959	4.2773
H8	2.4296	3.4609	3.8286	4.3157	3.6919	1.0962	1.7813		2.1826	2.3760	3.2783	3.8786	4.1248	2.8501	2.7110	3.8739
C9	2.7090	1.5260	2.1788	2.1757	2.1737	1.5308	2.1967	2.1826		1.1002	2.4693	3.4106	2.9235	1.5319	2.1598	2.1913
H10	3.6550	2.1489	3.0728	2.5215	2.4686	2.1539	2.6904	2.3760	1.1002		3.4189	4.2389	3.9393	2.1622	2.4065	2.6026
C11	1.8386	3.0968	2.8138	3.5360	4.0645	2.6859	3.5501	3.2783	2.4693	3.4189		1.0950	1.0962	1.5263	2.1551	2.1782
H12	2.4277	4.1660	3.8880	4.5151	5.1459	3.5180	4.4519	3.8786	3.4106	4.2389	1.0950		1.7775	2.1894	2.3919	2.6928
H13	2.4301	2.9950	2.4266	3.2924	3.9980	3.3295	3.9844	4.1248	2.9235	3.9393	1.0962	1.7775		2.1857	3.0582	2.4328
C14	2.6944	2.5439	2.8369	2.7901	3.4964	2.4316	3.3916	2.8501	1.5319	2.1622	1.5263	2.1894	2.1857		1.0982	1.0986
H15	3.0757	3.4745	3.8662	3.7308	4.3051	2.7302	3.7959	2.7110	2.1598	2.4065	2.1551	2.3919	3.0582	1.0982		1.7731
H16	3.6683	2.7417	3.0893	2.5376	3.7594	3.4167	4.2773	3.8739	2.1913	2.6026	2.1782	2.6928	2.4328	1.0986	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.735	S1	C6	H8	109.002
S1	C6	C9	106.578	S1	C11	H12	109.049
S1	C11	H13	109.167	S1	C11	C14	106.026
C2	C9	C6	112.142	C2	C9	H10	108.735
C2	C9	C14	112.585	H3	C2	H4	108.270
H3	C2	H5	107.514	H3	C2	C9	111.260
H4	C2	H5	107.794	H4	C2	C9	111.002
H5	C2	C9	110.851	C6	S1	C11	93.783
C6	C9	H10	108.797	C6	C9	C14	105.104
H7	C6	H8	108.699	H7	C6	C9	112.443
H8	C6	C9	111.293	C9	C14	C11	107.690
C9	C14	H15	109.298	C9	C14	H16	111.767
H10	C9	C14	109.368	C11	C14	H15	109.312
C11	C14	H16	111.117	H12	C11	H13	108.427
H12	C11	C14	112.234	H13	C11	C14	111.857
H15	C14	H16	107.630

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

using model chemistry: mPW1PW91/aug-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	0.323
2	C	0.555
3	H	-0.049
4	H	-0.152
5	H	-0.156
6	C	0.373
7	H	-0.190
8	H	-0.228
9	C	-0.197
10	H	-0.352
11	C	0.169
12	H	-0.158
13	H	-0.202
14	C	0.801
15	H	-0.286
16	H	-0.250

	x	y	z	Total
	1.911	0.813	0.732	2.202
CHELPG
AIM
ESP

	x	y	z
x	12.594	0.094	0.238
y	0.094	11.964	-0.140
z	0.238	-0.140	10.586

<r²>	194.264
(<r²>)^1/2	13.938

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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