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	hartrees
Energy at 0K	-594.771670
Energy at 298.15K	-594.783581
Nuclear repulsion energy	313.810237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3002	19.94
2	A	3139	2996	17.38
3	A	3134	2991	37.10
4	A	3127	2984	32.26
5	A	3110	2968	32.10
6	A	3089	2948	5.10
7	A	3087	2946	64.85
8	A	3068	2928	39.23
9	A	3056	2917	27.18
10	A	3054	2915	7.92
11	A	1532	1462	7.91
12	A	1526	1456	1.24
13	A	1513	1444	8.00
14	A	1506	1437	4.67
15	A	1494	1426	5.59
16	A	1430	1365	12.12
17	A	1386	1323	4.41
18	A	1358	1296	2.17
19	A	1334	1273	3.15
20	A	1316	1256	7.95
21	A	1279	1220	16.66
22	A	1252	1195	5.45
23	A	1200	1145	2.17
24	A	1153	1100	0.39
25	A	1097	1047	2.16
26	A	1085	1036	0.93
27	A	1054	1006	0.37
28	A	1012	965	2.56
29	A	976	931	0.16
30	A	946	903	0.46
31	A	915	873	5.56
32	A	870	830	1.09
33	A	816	779	1.68
34	A	733	699	5.60
35	A	703	671	2.47
36	A	617	589	1.15
37	A	500	477	0.11
38	A	379	362	0.14
39	A	354	338	0.17
40	A	235	224	0.08
41	A	194	185	0.25
42	A	111	106	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	-1.462	-0.445	-0.261
C2	1.881	-0.307	-0.814
H3	1.214	-0.244	-1.676
H4	2.645	0.466	-0.920
H5	2.383	-1.276	-0.861
C6	-0.023	-1.159	0.626
H7	0.223	-2.124	0.180
H8	-0.293	-1.320	1.670
C9	1.119	-0.150	0.498
H10	1.817	-0.298	1.330
C11	-0.745	1.242	-0.315
H12	-1.501	1.962	-0.005
H13	-0.450	1.476	-1.339
C14	0.452	1.221	0.628
H15	0.106	1.360	1.657
H16	1.147	2.035	0.404

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3913	3.0342	4.2590	3.9796	1.8356	2.4195	2.4219	2.7073	3.6483	1.8334	2.4205	2.4240	2.6895	3.0651	3.6612
C2	3.3913		1.0924	1.0928	1.0925	2.5340	2.6531	3.4524	1.5245	2.1442	3.0888	4.1520	2.9812	2.5407	3.4683	2.7395
H3	3.0342	1.0924		1.7680	1.7599	2.7690	2.8224	3.8248	2.1785	3.0666	2.8101	3.8769	2.4167	2.8352	3.8611	3.0861
H4	4.2590	1.0928	1.7680		1.7631	3.4859	3.7137	4.3049	2.1723	2.5160	3.5301	4.5021	3.2828	2.7887	3.7263	2.5410
H5	3.9796	1.0925	1.7599	1.7631		2.8305	2.5437	3.6835	2.1705	2.4651	4.0521	5.1287	3.9784	3.4903	4.2977	3.7537
C6	1.8356	2.5340	2.7690	3.4859	2.8305		1.0906	1.0909	1.5296	2.1505	2.6777	3.5106	3.3145	2.4275	2.7249	3.4095
H7	2.4195	2.6531	2.8224	3.7137	2.5437	1.0906		1.7700	2.1913	2.6834	3.5367	4.4385	3.9649	3.3830	3.7855	4.2669
H8	2.4219	3.4524	3.8248	4.3049	3.6835	1.0909	1.7700		2.1764	2.3691	3.2721	3.8776	4.1105	2.8456	2.7090	3.8647
C9	2.7073	1.5245	2.1785	2.1723	2.1705	1.5296	2.1913	2.1764		1.0958	2.4644	3.4031	2.9122	1.5306	2.1561	2.1876
H10	3.6483	2.1442	3.0666	2.5160	2.4651	2.1505	2.6834	2.3691	1.0958		3.4116	4.2308	3.9252	2.1593	2.4046	2.5980
C11	1.8334	3.0888	2.8101	3.5301	4.0521	2.6777	3.5367	3.2721	2.4644	3.4116		1.0895	1.0909	1.5243	2.1507	2.1742
H12	2.4205	4.1520	3.8769	4.5021	5.1287	3.5106	4.4385	3.8776	3.4031	4.2308	1.0895		1.7664	2.1830	2.3889	2.6811
H13	2.4240	2.9812	2.4167	3.2828	3.9784	3.3145	3.9649	4.1105	2.9122	3.9252	1.0909	1.7664		2.1790	3.0488	2.4289
C14	2.6895	2.5407	2.8352	2.7887	3.4903	2.4275	3.3830	2.8456	1.5306	2.1593	1.5243	2.1830	2.1790		1.0938	1.0939
H15	3.0651	3.4683	3.8611	3.7263	4.2977	2.7249	3.7855	2.7090	2.1561	2.4046	2.1507	2.3889	3.0488	1.0938		1.7640
H16	3.6612	2.7395	3.0861	2.5410	3.7537	3.4095	4.2669	3.8647	2.1876	2.5980	2.1742	2.6811	2.4289	1.0939	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.878	S1	C6	H8	109.031
S1	C6	C9	106.771	S1	C11	H12	109.146
S1	C11	H13	109.335	S1	C11	C14	106.083
C2	C9	C6	112.137	C2	C9	H10	108.728
C2	C9	C14	112.529	H3	C2	H4	108.018
H3	C2	H5	107.314	H3	C2	C9	111.639
H4	C2	H5	107.571	H4	C2	C9	111.120
H5	C2	C9	110.991	C6	S1	C11	93.741
C6	C9	H10	108.873	C6	C9	C14	104.983
H7	C6	H8	108.458	H7	C6	C9	112.428
H8	C6	C9	111.199	C9	C14	C11	107.550
C9	C14	H15	109.356	C9	C14	H16	111.854
H10	C9	C14	109.488	C11	C14	H15	109.361
C11	C14	H16	111.224	H12	C11	H13	108.217
H12	C11	C14	112.205	H13	C11	C14	111.794
H15	C14	H16	107.472

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	0.106
2	C	-0.645
3	H	0.245
4	H	0.224
5	H	0.228
6	C	-0.571
7	H	0.255
8	H	0.258
9	C	-0.287
10	H	0.229
11	C	-0.587
12	H	0.259
13	H	0.254
14	C	-0.440
15	H	0.240
16	H	0.233

	x	y	z	Total
	1.992	0.831	0.715	2.274
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	193.772
(<r²>)^1/2	13.920

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-)