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	hartrees
Energy at 0K	-594.786699
Energy at 298.15K	-594.798605
Nuclear repulsion energy	313.827412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3008	16.30
2	A	3138	3002	14.27
3	A	3131	2995	30.31
4	A	3126	2991	26.89
5	A	3108	2974	27.09
6	A	3086	2953	4.24
7	A	3084	2951	58.03
8	A	3064	2932	35.29
9	A	3052	2920	19.95
10	A	3052	2920	11.20
11	A	1513	1448	6.57
12	A	1509	1444	1.40
13	A	1495	1430	7.47
14	A	1489	1425	4.80
15	A	1480	1416	5.15
16	A	1415	1354	11.65
17	A	1375	1316	3.98
18	A	1348	1290	2.22
19	A	1325	1268	3.00
20	A	1306	1249	6.72
21	A	1268	1213	14.79
22	A	1243	1189	4.95
23	A	1192	1140	1.99
24	A	1145	1095	0.29
25	A	1089	1042	1.83
26	A	1077	1030	0.96
27	A	1049	1004	0.43
28	A	1007	963	2.57
29	A	969	927	0.17
30	A	942	901	0.36
31	A	910	871	5.15
32	A	865	827	1.06
33	A	814	779	1.67
34	A	731	699	5.55
35	A	702	672	2.36
36	A	616	589	1.16
37	A	499	477	0.11
38	A	377	361	0.15
39	A	352	336	0.17
40	A	232	222	0.07
41	A	193	185	0.24
42	A	110	105	2.22

Atom	x (Å)	y (Å)	z (Å)
S1	-1.461	-0.445	-0.262
C2	1.879	-0.308	-0.816
H3	1.207	-0.241	-1.675
H4	2.645	0.465	-0.920
H5	2.376	-1.279	-0.864
C6	-0.023	-1.159	0.628
H7	0.223	-2.124	0.183
H8	-0.294	-1.315	1.673
C9	1.120	-0.150	0.498
H10	1.818	-0.297	1.328
C11	-0.745	1.242	-0.315
H12	-1.503	1.961	-0.004
H13	-0.449	1.474	-1.339
C14	0.452	1.222	0.629
H15	0.105	1.358	1.657
H16	1.148	2.035	0.403

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3879	3.0259	4.2563	3.9724	1.8358	2.4187	2.4212	2.7061	3.6475	1.8338	2.4199	2.4227	2.6896	3.0637	3.6606
C2	3.3879		1.0925	1.0927	1.0924	2.5349	2.6525	3.4544	1.5254	2.1451	3.0880	4.1516	2.9779	2.5418	3.4691	2.7396
H3	3.0259	1.0925		1.7699	1.7617	2.7678	2.8222	3.8235	2.1765	3.0654	2.8031	3.8703	2.4076	2.8312	3.8563	3.0818
H4	4.2563	1.0927	1.7699		1.7652	3.4858	3.7122	4.3051	2.1715	2.5141	3.5298	4.5029	3.2811	2.7892	3.7270	2.5407
H5	3.9724	1.0924	1.7617	1.7652		2.8275	2.5385	3.6835	2.1698	2.4658	4.0496	5.1262	3.9736	3.4905	4.2972	3.7541
C6	1.8358	2.5349	2.7678	3.4858	2.8275		1.0905	1.0909	1.5299	2.1503	2.6793	3.5102	3.3149	2.4282	2.7226	3.4095
H7	2.4187	2.6525	2.8222	3.7122	2.5385	1.0905		1.7728	2.1907	2.6823	3.5375	4.4376	3.9641	3.3831	3.7831	4.2659
H8	2.4212	3.4544	3.8235	4.3051	3.6835	1.0909	1.7728		2.1769	2.3706	3.2708	3.8734	4.1087	2.8438	2.7035	3.8627
C9	2.7061	1.5254	2.1765	2.1715	2.1698	1.5299	2.1907	2.1769		1.0953	2.4648	3.4030	2.9110	1.5311	2.1556	2.1870
H10	3.6475	2.1451	3.0654	2.5141	2.4658	2.1503	2.6823	2.3706	1.0953		3.4120	4.2308	3.9238	2.1594	2.4049	2.5969
C11	1.8338	3.0880	2.8031	3.5298	4.0496	2.6793	3.5375	3.2708	2.4648	3.4120		1.0894	1.0909	1.5249	2.1506	2.1744
H12	2.4199	4.1516	3.8703	4.5029	5.1262	3.5102	4.4376	3.8734	3.4030	4.2308	1.0894		1.7690	2.1834	2.3884	2.6828
H13	2.4227	2.9779	2.4076	3.2811	3.9736	3.3149	3.9641	4.1087	2.9110	3.9238	1.0909	1.7690		2.1794	3.0491	2.4290
C14	2.6896	2.5418	2.8312	2.7892	3.4905	2.4282	3.3831	2.8438	1.5311	2.1594	1.5249	2.1834	2.1794		1.0936	1.0936
H15	3.0637	3.4691	3.8563	3.7270	4.2972	2.7226	3.7831	2.7035	2.1556	2.4049	2.1506	2.3884	3.0491	1.0936		1.7660
H16	3.6606	2.7396	3.0818	2.5407	3.7541	3.4095	4.2659	3.8627	2.1870	2.5969	2.1744	2.6828	2.4290	1.0936	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.809	S1	C6	H8	108.972
S1	C6	C9	106.678	S1	C11	H12	109.082
S1	C11	H13	109.212	S1	C11	C14	106.044
C2	C9	C6	112.127	C2	C9	H10	108.757
C2	C9	C14	112.526	H3	C2	H4	108.182
H3	C2	H5	107.468	H3	C2	C9	111.404
H4	C2	H5	107.762	H4	C2	C9	110.994
H5	C2	C9	110.873	C6	S1	C11	93.796
C6	C9	H10	108.856	C6	C9	C14	104.985
H7	C6	H8	108.718	H7	C6	C9	112.357
H8	C6	C9	111.220	C9	C14	C11	107.519
C9	C14	H15	109.294	C9	C14	H16	111.785
H10	C9	C14	109.485	C11	C14	H15	109.319
C11	C14	H16	111.206	H12	C11	H13	108.459
H12	C11	C14	112.195	H13	C11	C14	111.775
H15	C14	H16	107.691

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

using model chemistry: mPW1PW91/6-311G**

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	S	0.058
2	C	-0.292
3	H	0.140
4	H	0.123
5	H	0.126
6	C	-0.352
7	H	0.164
8	H	0.171
9	C	-0.277
10	H	0.144
11	C	-0.378
12	H	0.170
13	H	0.167
14	C	-0.249
15	H	0.148
16	H	0.139

	x	y	z	Total
	1.975	0.823	0.701	2.251
CHELPG
AIM
ESP

	x	y	z
x	11.356	0.144	0.460
y	0.144	10.821	-0.241
z	0.460	-0.241	9.063

<r²>	193.614
(<r²>)^1/2	13.915

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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