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	hartrees
Energy at 0K	-594.756153
Energy at 298.15K	-594.767978
Nuclear repulsion energy	310.910402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3018	19.92
2	A	3148	3017	19.78
3	A	3131	3000	27.39
4	A	3122	2992	31.86
5	A	3111	2981	26.52
6	A	3084	2955	30.12
7	A	3071	2943	10.83
8	A	3066	2939	26.46
9	A	3055	2927	40.10
10	A	3049	2922	17.27
11	A	1490	1427	0.69
12	A	1477	1415	6.62
13	A	1469	1408	5.03
14	A	1468	1407	9.13
15	A	1464	1403	2.22
16	A	1395	1337	5.71
17	A	1374	1317	1.34
18	A	1349	1293	0.31
19	A	1309	1254	0.19
20	A	1288	1235	3.20
21	A	1275	1222	19.20
22	A	1232	1181	4.06
23	A	1195	1145	7.49
24	A	1163	1115	0.57
25	A	1114	1068	0.47
26	A	1072	1027	1.85
27	A	1047	1003	0.73
28	A	1034	991	4.00
29	A	967	926	2.45
30	A	958	919	1.49
31	A	912	874	0.99
32	A	862	826	0.92
33	A	853	818	2.54
34	A	701	672	1.93
35	A	643	616	3.21
36	A	529	507	0.58
37	A	461	442	0.13
38	A	411	394	0.57
39	A	286	274	0.99
40	A	253	242	0.14
41	A	236	226	0.10
42	A	94	90	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.269	0.127	0.212
H2	-2.207	0.006	1.301
H3	-2.847	1.035	-0.009
H4	-2.822	-0.728	-0.195
S5	0.120	-1.292	-0.070
C6	1.668	-0.368	0.286
H7	2.501	-0.844	-0.241
H8	1.867	-0.407	1.364
C9	-0.881	0.231	-0.396
H10	-0.969	0.329	-1.487
C11	1.418	1.064	-0.180
H12	1.578	1.132	-1.265
H13	2.113	1.763	0.303
C14	-0.036	1.380	0.145
H15	-0.359	2.337	-0.287
H16	-0.169	1.444	1.235

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0970	1.0991	1.0965	2.7923	3.9684	4.8888	4.3267	1.5187	2.1488	3.8247	4.2415	4.6787	2.5618	2.9631	2.6817
H2	1.0970		1.7842	1.7759	2.9967	4.0232	5.0270	4.0961	2.1653	3.0674	4.0568	4.7094	4.7696	2.8175	3.3713	2.4950
H3	1.0991	1.7842		1.7729	3.7709	4.7372	5.6736	5.1179	2.1590	2.4918	4.2693	4.6010	5.0236	2.8373	2.8219	2.9817
H4	1.0965	1.7759	1.7729		2.9975	4.5298	5.3244	4.9519	2.1742	2.4942	4.6035	4.8955	5.5508	3.5106	3.9329	3.7150
S5	2.7923	2.9967	3.7709	2.9975		1.8381	2.4294	2.4280	1.8513	2.4125	2.6924	3.0711	3.6673	2.6850	3.6665	3.0452
C6	3.9684	4.0232	4.7372	4.5298	1.8381		1.0952	1.0966	2.7059	3.2532	1.5262	2.1598	2.1771	2.4444	3.4280	2.7490
H7	4.8888	5.0270	5.6736	5.3244	2.4294	1.0952		1.7802	3.5524	3.8691	2.1944	2.4096	2.6915	3.3954	4.2778	3.8137
H8	4.3267	4.0961	5.1179	4.9519	2.4280	1.0966	1.7802		3.3256	4.0884	2.1792	3.0601	2.4279	2.8806	3.8999	2.7548
C9	1.5187	2.1653	2.1590	2.1742	1.8513	2.7059	3.5524	3.3256		1.0987	2.4553	2.7594	3.4357	1.5259	2.1722	2.1541
H10	2.1488	3.0674	2.4918	2.4942	2.4125	3.2532	3.8691	4.0884	1.0987		2.8191	2.6798	3.8423	2.1541	2.4172	3.0486
C11	3.8247	4.0568	4.2693	4.6035	2.6924	1.5262	2.1944	2.1792	2.4553	2.8191		1.0986	1.0981	1.5230	2.1889	2.1606
H12	4.2415	4.7094	4.6010	4.8955	3.0711	2.1598	2.4096	3.0601	2.7594	2.6798	1.0986		1.7732	2.1571	2.4818	3.0660
H13	4.6787	4.7696	5.0236	5.5508	3.6673	2.1771	2.6915	2.4279	3.4357	3.8423	1.0981	1.7732		2.1884	2.6058	2.4859
C14	2.5618	2.8175	2.8373	3.5106	2.6850	2.4444	3.3954	2.8806	1.5259	2.1541	1.5230	2.1571	2.1884		1.0987	1.1000
H15	2.9631	3.3713	2.8219	3.9329	3.6665	3.4280	4.2778	3.8999	2.1722	2.4172	2.1889	2.4818	2.6058	1.0987		1.7748
H16	2.6817	2.4950	2.9817	3.7150	3.0452	2.7490	3.8137	2.7548	2.1541	3.0486	2.1606	3.0660	2.4859	1.1000	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.527	C1	C9	H10	109.311
C1	C9	C14	114.582	H2	C1	H3	108.668
H2	C1	H4	108.114	H2	C1	C9	110.716
H3	C1	H4	107.697	H3	C1	C9	110.088
H4	C1	C9	111.455	S5	C6	H7	109.196
S5	C6	H8	109.022	S5	C6	C11	105.944
S5	C9	H10	106.945	S5	C9	C14	104.908
C6	S5	C9	94.348	C6	C11	H12	109.670
C6	C11	H13	111.065	C6	C11	C14	106.577
H7	C6	H8	108.627	H7	C6	C11	112.641
H8	C6	C11	111.321	C9	C14	C11	107.279
C9	C14	H15	110.655	C9	C14	H16	109.163
H10	C9	C14	109.235	C11	C14	H15	112.200
C11	C14	H16	109.868	H12	C11	H13	107.648
H12	C11	C14	109.679	H13	C11	C14	112.198
H15	C14	H16	107.653

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-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	C	0.597
2	H	-0.076
3	H	-0.091
4	H	-0.126
5	S	0.251
6	C	0.154
7	H	-0.156
8	H	-0.181
9	C	-0.099
10	H	-0.352
11	C	0.600
12	H	-0.292
13	H	-0.176
14	C	0.516
15	H	-0.258
16	H	-0.311

	x	y	z	Total
	0.363	2.102	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	13.469	-0.087	0.132
y	-0.087	12.294	-0.024
z	0.132	-0.024	10.066

<r²>	203.836
(<r²>)^1/2	14.277

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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