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	hartrees
Energy at 0K	-592.692027
Energy at 298.15K	-592.703747
Nuclear repulsion energy	313.175015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3017	11.87
2	A	3051	3013	7.39
3	A	3040	3003	16.85
4	A	3026	2989	20.58
5	A	3015	2978	20.58
6	A	2987	2951	21.11
7	A	2970	2934	22.98
8	A	2967	2931	11.67
9	A	2961	2925	20.72
10	A	2948	2912	13.41
11	A	1427	1409	4.74
12	A	1421	1404	9.43
13	A	1410	1392	10.74
14	A	1406	1389	11.69
15	A	1400	1383	6.39
16	A	1342	1325	13.50
17	A	1322	1306	1.34
18	A	1301	1285	0.50
19	A	1259	1244	3.64
20	A	1247	1232	3.79
21	A	1232	1217	18.61
22	A	1193	1178	5.28
23	A	1161	1146	10.28
24	A	1137	1123	1.30
25	A	1092	1078	0.92
26	A	1042	1029	2.43
27	A	1025	1013	3.25
28	A	1004	992	4.07
29	A	940	928	2.36
30	A	934	923	3.52
31	A	898	887	1.27
32	A	844	834	0.05
33	A	836	826	5.97
34	A	689	680	1.18
35	A	633	625	2.80
36	A	516	510	1.11
37	A	454	449	0.08
38	A	409	404	1.06
39	A	280	276	1.02
40	A	263	260	0.17
41	A	238	235	0.26
42	A	98	97	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.243	0.127	0.207
H2	-2.170	0.004	1.300
H3	-2.829	1.037	-0.006
H4	-2.805	-0.731	-0.192
S5	0.117	-1.282	-0.070
C6	1.652	-0.359	0.289
H7	2.496	-0.841	-0.225
H8	1.841	-0.383	1.374
C9	-0.872	0.233	-0.398
H10	-0.950	0.340	-1.495
C11	1.402	1.053	-0.190
H12	1.534	1.103	-1.285
H13	2.112	1.764	0.265
C14	-0.034	1.362	0.155
H15	-0.371	2.334	-0.244
H16	-0.159	1.388	1.255

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1022	1.1032	1.1006	2.7625	3.9259	4.8561	4.2784	1.5027	2.1481	3.7822	4.1768	4.6528	2.5311	2.9288	2.6514
H2	1.1022		1.7912	1.7804	2.9595	3.9696	4.9807	4.0304	2.1496	3.0679	4.0101	4.6485	4.7436	2.7776	3.3238	2.4413
H3	1.1032	1.7912		1.7783	3.7495	4.7023	5.6503	5.0726	2.1517	2.4963	4.2351	4.5467	5.0012	2.8177	2.7887	2.9731
H4	1.1006	1.7804	1.7783		2.9755	4.4976	5.3017	4.9152	2.1697	2.5067	4.5697	4.8354	5.5323	3.4896	3.9140	3.6854
S5	2.7625	2.9595	3.7495	2.9755		1.8262	2.4244	2.4221	1.8384	2.4081	2.6682	3.0283	3.6561	2.6581	3.6530	2.9932
C6	3.9259	3.9696	4.7023	4.4976	1.8262		1.0995	1.1016	2.6817	3.2312	1.5124	2.1517	2.1725	2.4136	3.4106	2.6956
H7	4.8561	4.9807	5.6503	5.3017	2.4244	1.0995		1.7874	3.5390	3.8576	2.1874	2.4138	2.6779	3.3767	4.2782	3.7694
H8	4.2784	4.0304	5.0726	4.9152	2.4221	1.1016	1.7874		3.2986	4.0675	2.1682	3.0615	2.4312	2.8372	3.8595	2.6746
C9	1.5027	2.1496	2.1517	2.1697	1.8384	2.6817	3.5390	3.2986		1.1047	2.4265	2.7076	3.4185	1.5110	2.1656	2.1388
H10	2.1481	3.0679	2.4963	2.5067	2.4081	3.2312	3.8576	4.0675	1.1047		2.7831	2.6069	3.8079	2.1465	2.4244	3.0471
C11	3.7822	4.0101	4.2351	4.5697	2.6682	1.5124	2.1874	2.1682	2.4265	2.7831		1.1043	1.1023	1.5097	2.1886	2.1537
H12	4.1768	4.6485	4.5467	4.8354	3.0283	2.1517	2.4138	3.0615	2.7076	2.6069	1.1043		1.7816	2.1455	2.4964	3.0661
H13	4.6528	4.7436	5.0012	5.5323	3.6561	2.1725	2.6779	2.4312	3.4185	3.8079	1.1023	1.7816		2.1864	2.5984	2.5060
C14	2.5311	2.7776	2.8177	3.4896	2.6581	2.4136	3.3767	2.8372	1.5110	2.1465	1.5097	2.1455	2.1864		1.1033	1.1068
H15	2.9288	3.3238	2.7887	3.9140	3.6530	3.4106	4.2782	3.8595	2.1656	2.4244	2.1886	2.4964	2.5984	1.1033		1.7849
H16	2.6514	2.4413	2.9731	3.6854	2.9932	2.6956	3.7694	2.6746	2.1388	3.0471	2.1537	3.0661	2.5060	1.1068	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.152	C1	C9	H10	110.005
C1	C9	C14	114.251	H2	C1	H3	108.625
H2	C1	H4	107.853	H2	C1	C9	110.277
H3	C1	H4	107.600	H3	C1	C9	110.386
H4	C1	C9	111.984	S5	C6	H7	109.399
S5	C6	H8	109.119	S5	C6	C11	105.722
S5	C9	H10	107.165	S5	C9	C14	104.619
C6	S5	C9	94.068	C6	C11	H12	109.649
C6	C11	H13	111.416	C6	C11	C14	106.003
H7	C6	H8	108.602	H7	C6	C11	112.801
H8	C6	C11	111.116	C9	C14	C11	106.890
C9	C14	H15	110.893	C9	C14	H16	108.590
H10	C9	C14	109.308	C11	C14	H15	112.842
C11	C14	H16	109.837	H12	C11	H13	107.682
H12	C11	C14	109.341	H13	C11	C14	112.727
H15	C14	H16	107.727

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

using model chemistry: LSDA/6-311G**

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	-0.370
2	H	0.163
3	H	0.148
4	H	0.166
5	S	0.124
6	C	-0.452
7	H	0.195
8	H	0.194
9	C	-0.432
10	H	0.203
11	C	-0.330
12	H	0.171
13	H	0.168
14	C	-0.282
15	H	0.167
16	H	0.167

	x	y	z	Total
	0.378	2.085	0.010	2.119
CHELPG
AIM
ESP

	x	y	z
x	12.703	-0.121	0.240
y	-0.121	11.683	-0.008
z	0.240	-0.008	8.944

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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