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	hartrees
Energy at 0K	-594.687178
Energy at 298.15K	-594.699001
Nuclear repulsion energy	315.074396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3010	12.19
2	A	3139	3006	23.88
3	A	3136	3004	25.31
4	A	3133	3001	7.65
5	A	3111	2980	21.09
6	A	3082	2952	10.54
7	A	3079	2949	49.80
8	A	3063	2934	31.48
9	A	3054	2925	19.78
10	A	3052	2923	8.56
11	A	1508	1444	3.96
12	A	1496	1433	1.47
13	A	1483	1420	3.26
14	A	1475	1413	4.11
15	A	1467	1405	3.19
16	A	1393	1334	11.24
17	A	1362	1304	4.31
18	A	1334	1278	1.00
19	A	1312	1256	3.34
20	A	1289	1235	5.04
21	A	1246	1194	10.75
22	A	1224	1173	5.92
23	A	1178	1128	1.43
24	A	1128	1080	0.19
25	A	1072	1027	0.39
26	A	1060	1015	0.89
27	A	1035	991	0.49
28	A	1002	959	1.48
29	A	961	920	0.34
30	A	938	899	0.24
31	A	899	861	2.22
32	A	857	821	0.82
33	A	813	779	1.15
34	A	729	698	4.74
35	A	705	675	2.13
36	A	607	581	1.43
37	A	493	472	0.07
38	A	364	348	0.17
39	A	341	326	0.12
40	A	242	232	0.09
41	A	185	178	0.37
42	A	110	105	2.43

Atom	x (Å)	y (Å)	z (Å)
S1	-1.443	-0.442	-0.265
C2	1.846	-0.313	-0.830
H3	1.146	-0.253	-1.668
H4	2.604	0.463	-0.960
H5	2.344	-1.283	-0.887
C6	-0.028	-1.151	0.645
H7	0.211	-2.126	0.218
H8	-0.304	-1.289	1.692
C9	1.118	-0.152	0.499
H10	1.831	-0.302	1.317
C11	-0.734	1.239	-0.316
H12	-1.495	1.959	-0.016
H13	-0.428	1.470	-1.338
C14	0.455	1.218	0.637
H15	0.099	1.348	1.663
H16	1.150	2.034	0.419

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3398	2.9514	4.2055	3.9295	1.8259	2.4097	2.4178	2.6890	3.6395	1.8249	2.4148	2.4162	2.6783	3.0503	3.6503
C2	3.3398		1.0933	1.0928	1.0924	2.5277	2.6564	3.4548	1.5242	2.1472	3.0539	4.1211	2.9334	2.5360	3.4676	2.7481
H3	2.9514	1.0933		1.7717	1.7627	2.7453	2.8179	3.8038	2.1703	3.0632	2.7546	3.8206	2.3566	2.8204	3.8413	3.0959
H4	4.2055	1.0928	1.7717		1.7669	3.4800	3.7170	4.3083	2.1719	2.5237	3.4873	4.4645	3.2172	2.7824	3.7335	2.5467
H5	3.9295	1.0924	1.7627	1.7669		2.8273	2.5458	3.6969	2.1695	2.4668	4.0202	5.1000	3.9328	3.4859	4.2975	3.7600
C6	1.8259	2.5277	2.7453	3.4800	2.8273		1.0911	1.0915	1.5274	2.1514	2.6704	3.5015	3.3106	2.4180	2.7016	3.4034
H7	2.4097	2.6564	2.8179	3.7170	2.5458	1.0911		1.7718	2.1905	2.6753	3.5353	4.4332	3.9697	3.3792	3.7644	4.2693
H8	2.4178	3.4548	3.8038	4.3083	3.6969	1.0915	1.7718		2.1766	2.3819	3.2565	3.8580	4.0996	2.8242	2.6681	3.8442
C9	2.6890	1.5242	2.1703	2.1719	2.1695	1.5274	2.1905	2.1766		1.0951	2.4554	3.3984	2.8976	1.5286	2.1545	2.1877
H10	3.6395	2.1472	3.0632	2.5237	2.4668	2.1514	2.6753	2.3819	1.0951		3.4090	4.2369	3.9105	2.1610	2.4172	2.5943
C11	1.8249	3.0539	2.7546	3.4873	4.0202	2.6704	3.5353	3.2565	2.4554	3.4090		1.0899	1.0917	1.5236	2.1502	2.1730
H12	2.4148	4.1211	3.8206	4.4645	5.1000	3.5015	4.4332	3.8580	3.3984	4.2369	1.0899		1.7679	2.1850	2.3943	2.6809
H13	2.4162	2.9334	2.3566	3.2172	3.9328	3.3106	3.9697	4.0996	2.8976	3.9105	1.0917	1.7679		2.1774	3.0493	2.4275
C14	2.6783	2.5360	2.8204	2.7824	3.4859	2.4180	3.3792	2.8242	1.5286	2.1610	1.5236	2.1850	2.1774		1.0938	1.0937
H15	3.0503	3.4676	3.8413	3.7335	4.2975	2.7016	3.7644	2.6681	2.1545	2.4172	2.1502	2.3943	3.0493	1.0938		1.7669
H16	3.6503	2.7481	3.0959	2.5467	3.7600	3.4034	4.2693	3.8442	2.1877	2.5943	2.1730	2.6809	2.4275	1.0937	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.775	S1	C6	H8	109.342
S1	C6	C9	106.281	S1	C11	H12	109.278
S1	C11	H13	109.289	S1	C11	C14	105.886
C2	C9	C6	111.852	C2	C9	H10	109.024
C2	C9	C14	112.343	H3	C2	H4	108.283
H3	C2	H5	107.501	H3	C2	C9	110.949
H4	C2	H5	107.910	H4	C2	C9	111.115
H5	C2	C9	110.941	C6	S1	C11	94.018
C6	C9	H10	109.124	C6	C9	C14	104.598
H7	C6	H8	108.540	H7	C6	C9	112.489
H8	C6	C9	111.337	C9	C14	C11	107.121
C9	C14	H15	109.368	C9	C14	H16	112.017
H10	C9	C14	109.798	C11	C14	H15	109.375
C11	C14	H16	111.187	H12	C11	H13	108.266
H12	C11	C14	112.392	H13	C11	C14	111.667
H15	C14	H16	107.749

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.149
2	C	-0.409
3	H	0.147
4	H	0.124
5	H	0.128
6	C	-0.231
7	H	0.136
8	H	0.136
9	C	-0.032
10	H	0.095
11	C	-0.236
12	H	0.141
13	H	0.138
14	C	-0.227
15	H	0.124
16	H	0.115

	x	y	z	Total
	1.863	0.796	0.716	2.148
CHELPG
AIM
ESP

	x	y	z
x	10.884	0.055	0.253
y	0.055	10.412	-0.170
z	0.253	-0.170	9.052

<r²>	191.105
(<r²>)^1/2	13.824

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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