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	hartrees
Energy at 0K	-204.984982
Energy at 298.15K	-204.997185
Nuclear repulsion energy	226.401381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3015	36.24
2	A	3343	3009	20.14
3	A	3289	2959	85.50
4	A	3286	2957	47.99
5	A	3277	2949	101.05
6	A	3273	2946	11.18
7	A	3269	2941	21.23
8	A	3229	2906	56.85
9	A	3211	2890	20.58
10	A	3196	2876	45.38
11	A	1657	1491	7.10
12	A	1656	1490	2.26
13	A	1644	1480	9.39
14	A	1638	1474	4.97
15	A	1637	1473	6.41
16	A	1569	1412	10.38
17	A	1514	1362	2.69
18	A	1494	1344	9.30
19	A	1467	1320	3.59
20	A	1436	1293	14.12
21	A	1403	1263	16.62
22	A	1359	1223	2.11
23	A	1308	1177	5.10
24	A	1265	1139	0.07
25	A	1197	1077	1.83
26	A	1176	1058	0.52
27	A	1146	1032	1.41
28	A	1086	978	2.00
29	A	1055	950	0.33
30	A	1014	912	2.15
31	A	989	890	3.50
32	A	932	839	1.68
33	A	849	764	3.88
34	A	766	689	6.84
35	A	707	637	7.50
36	A	642	578	1.03
37	A	529	476	0.20
38	A	403	362	0.18
39	A	383	345	0.33
40	A	234	211	0.08
41	A	199	179	0.31
42	A	120	108	3.17

Atom	x (Å)	y (Å)	z (Å)
S1	1.439	1.145	-0.603
C2	-1.696	-0.333	-0.691
H3	-1.145	-0.276	-1.623
H4	-2.115	-1.330	-0.605
H5	-2.522	0.368	-0.754
C6	-0.143	1.378	0.395
H7	-0.770	2.087	-0.121
H8	0.127	1.777	1.361
C9	-0.801	-0.011	0.518
H10	-1.416	-0.026	1.412
C11	1.422	-0.727	-0.387
H12	2.406	-1.044	-0.081
H13	1.184	-1.178	-1.336
C14	0.355	-1.023	0.681
H15	0.794	-0.910	1.667
H16	-0.001	-2.043	0.597

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4675	3.1201	4.3312	4.0395	1.8853	2.4494	2.4453	2.7587	3.6854	1.8839	2.4491	2.4485	2.7429	3.1287	3.6982
C2	3.4675		1.0840	1.0850	1.0849	2.5537	2.6537	3.4619	1.5391	2.1438	3.1581	4.2077	3.0699	2.5627	3.4773	2.7306
H3	3.1201	1.0840		1.7574	1.7507	2.7947	2.8246	3.8379	2.1845	3.0568	2.8849	3.9465	2.5137	2.8490	3.8705	3.0592
H4	4.3312	1.0850	1.7574		1.7525	3.4967	3.7048	4.3064	2.1751	2.5019	3.5952	4.5601	3.3824	2.8021	3.7150	2.5342
H5	4.0395	1.0849	1.7507	1.7525		2.8285	2.5352	3.6702	2.1736	2.4636	4.1097	5.1699	4.0571	3.5028	4.2992	3.7403
C6	1.8853	2.5537	2.7947	3.4967	2.8285		1.0782	1.0788	1.5420	2.1509	2.7369	3.5481	3.3599	2.4687	2.7798	3.4299
H7	2.4494	2.6537	2.8246	3.7048	2.5352	1.0782		1.7594	2.1940	2.6900	3.5767	4.4598	3.9939	3.4032	3.8238	4.2621
H8	2.4453	3.4619	3.8379	4.3064	3.6702	1.0788	1.7594		2.1831	2.3733	3.3165	3.9026	4.1375	2.8900	2.7848	3.8975
C9	2.7587	1.5391	2.1845	2.1751	2.1736	1.5420	2.1940	2.1831		1.0850	2.5043	3.4215	2.9559	1.5445	2.1605	2.1848
H10	3.6854	2.1438	3.0568	2.5019	2.4636	2.1509	2.6900	2.3733	1.0850		3.4319	4.2269	3.9541	2.1591	2.3928	2.5943
C11	1.8839	3.1581	2.8849	3.5952	4.1097	2.7369	3.5767	3.3165	2.5043	3.4319		1.0776	1.0781	1.5385	2.1550	2.1741
H12	2.4491	4.2077	3.9465	4.5601	5.1699	3.5481	4.4598	3.9026	3.4215	4.2269	1.0776		1.7569	2.1879	2.3814	2.6928
H13	2.4485	3.0699	2.5137	3.3824	4.0571	3.3599	3.9939	4.1375	2.9559	3.9541	1.0781	1.7569		2.1867	3.0401	2.4272
C14	2.7429	2.5627	2.8490	2.8021	3.5028	2.4687	3.4032	2.8900	1.5445	2.1591	1.5385	2.1879	2.1867		1.0846	1.0838
H15	3.1287	3.4773	3.8705	3.7150	4.2992	2.7798	3.8238	2.7848	2.1605	2.3928	2.1550	2.3814	3.0401	1.0846		1.7496
H16	3.6982	2.7306	3.0592	2.5342	3.7403	3.4299	4.2621	3.8975	2.1848	2.5943	2.1741	2.6928	2.4272	1.0838	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.396	S1	C6	H8	108.066
S1	C6	C9	106.779	S1	C11	H12	108.487
S1	C11	H13	108.423	S1	C11	C14	106.099
C2	C9	C6	111.961	C2	C9	H10	108.327
C2	C9	C14	112.418	H3	C2	H4	108.239
H3	C2	H5	107.653	H3	C2	C9	111.604
H4	C2	H5	107.738	H4	C2	C9	110.785
H5	C2	C9	110.674	C6	S1	C11	93.126
C6	C9	H10	108.679	C6	C9	C14	106.227
H7	C6	H8	109.315	H7	C6	C9	112.517
H8	C6	C9	111.596	C9	C14	C11	108.643
C9	C14	H15	109.274	C9	C14	H16	111.246
H10	C9	C14	109.141	C11	C14	H15	109.259
C11	C14	H16	110.812	H12	C11	H13	109.176
H12	C11	C14	112.305	H13	C11	C14	112.180
H15	C14	H16	107.574

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

using model chemistry: HF/LANL2DZ

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	0.142
2	C	-0.575
3	H	0.191
4	H	0.174
5	H	0.178
6	C	-0.619
7	H	0.221
8	H	0.228
9	C	-0.047
10	H	0.196
11	C	-0.609
12	H	0.228
13	H	0.221
14	C	-0.301
15	H	0.181
16	H	0.190

	x	y	z	Total
	-1.793	-1.762	1.303	2.831
CHELPG
AIM
ESP

	x	y	z
x	9.761	-0.260	-1.037
y	-0.260	10.079	-0.104
z	-1.037	-0.104	7.916

<r²>	168.572
(<r²>)^1/2	12.984

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

using model chemistry: HF/LANL2DZ

States and conformations

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