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	hartrees
Energy at 0K	-594.728768
Energy at 298.15K	-594.740427
HF Energy	-594.728768
Nuclear repulsion energy	309.944006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3015	47.94
2	A	3058	3015	10.85
3	A	3040	2997	35.83
4	A	3032	2990	42.96
5	A	3021	2979	32.69
6	A	2999	2957	32.11
7	A	2984	2943	31.16
8	A	2984	2942	16.39
9	A	2975	2933	56.46
10	A	2971	2930	8.34
11	A	1473	1453	1.56
12	A	1471	1450	4.27
13	A	1460	1440	6.18
14	A	1458	1438	4.08
15	A	1454	1433	1.10
16	A	1382	1362	3.13
17	A	1348	1329	2.29
18	A	1327	1309	0.48
19	A	1297	1279	0.13
20	A	1267	1249	4.50
21	A	1256	1238	19.17
22	A	1210	1193	3.90
23	A	1169	1153	7.70
24	A	1127	1111	0.27
25	A	1080	1065	0.22
26	A	1050	1036	1.98
27	A	1015	1001	4.06
28	A	1006	992	0.68
29	A	957	944	2.00
30	A	930	917	1.74
31	A	882	869	0.74
32	A	850	838	1.57
33	A	828	816	1.59
34	A	658	648	2.01
35	A	602	594	3.47
36	A	518	511	0.66
37	A	450	444	0.19
38	A	404	398	0.63
39	A	279	275	1.05
40	A	249	245	0.17
41	A	231	228	0.08
42	A	86	85	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.276	0.127	0.215
H2	-2.209	0.011	1.302
H3	-2.853	1.033	-0.006
H4	-2.828	-0.728	-0.185
S5	0.122	-1.300	-0.072
C6	1.674	-0.364	0.291
H7	2.508	-0.840	-0.229
H8	1.866	-0.400	1.367
C9	-0.885	0.231	-0.399
H10	-0.973	0.326	-1.487
C11	1.422	1.071	-0.182
H12	1.580	1.135	-1.264
H13	2.114	1.771	0.300
C14	-0.038	1.385	0.143
H15	-0.364	2.338	-0.289
H16	-0.172	1.449	1.231

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0945	1.0970	1.0941	2.8054	3.9810	4.9011	4.3311	1.5237	2.1530	3.8365	4.2513	4.6877	2.5678	2.9662	2.6835
H2	1.0945		1.7804	1.7719	3.0068	4.0300	5.0320	4.0962	2.1664	3.0668	4.0627	4.7124	4.7736	2.8183	3.3694	2.4941
H3	1.0970	1.7804		1.7707	3.7819	4.7474	5.6839	5.1197	2.1613	2.4959	4.2787	4.6098	5.0307	2.8408	2.8250	2.9813
H4	1.0941	1.7719	1.7707		3.0073	4.5418	5.3376	4.9549	2.1770	2.4996	4.6147	4.9060	5.5587	3.5151	3.9351	3.7142
S5	2.8054	3.0068	3.7819	3.0073		1.8483	2.4351	2.4336	1.8618	2.4183	2.7059	3.0787	3.6789	2.6988	3.6773	3.0563
C6	3.9810	4.0300	4.7474	4.5418	1.8483		1.0922	1.0939	2.7168	3.2629	1.5316	2.1624	2.1797	2.4524	3.4342	2.7531
H7	4.9011	5.0320	5.6839	5.3376	2.4351	1.0922		1.7761	3.5628	3.8813	2.1989	2.4158	2.6931	3.4025	4.2845	3.8153
H8	4.3311	4.0962	5.1197	4.9549	2.4336	1.0939	1.7761		3.3299	4.0910	2.1817	3.0601	2.4318	2.8831	3.9008	2.7554
C9	1.5237	2.1664	2.1613	2.1770	1.8618	2.7168	3.5628	3.3299		1.0958	2.4647	2.7650	3.4429	1.5310	2.1737	2.1558
H10	2.1530	3.0668	2.4959	2.4996	2.4183	3.2629	3.8813	4.0910	1.0958		2.8273	2.6877	3.8480	2.1572	2.4195	3.0476
C11	3.8365	4.0627	4.2787	4.6147	2.7059	1.5316	2.1989	2.1817	2.4647	2.8273		1.0961	1.0957	1.5284	2.1925	2.1629
H12	4.2513	4.7124	4.6098	4.9060	3.0787	2.1624	2.4158	3.0601	2.7650	2.6877	1.0961		1.7704	2.1594	2.4854	3.0650
H13	4.6877	4.7736	5.0307	5.5587	3.6789	2.1797	2.6931	2.4318	3.4429	3.8480	1.0957	1.7704		2.1918	2.6091	2.4892
C14	2.5678	2.8183	2.8408	3.5151	2.6988	2.4524	3.4025	2.8831	1.5310	2.1572	1.5284	2.1594	2.1918		1.0962	1.0975
H15	2.9662	3.3694	2.8250	3.9351	3.6773	3.4342	4.2845	3.9008	2.1737	2.4195	2.1925	2.4854	2.6091	1.0962		1.7714
H16	2.6835	2.4941	2.9813	3.7142	3.0563	2.7531	3.8153	2.7554	2.1558	3.0476	2.1629	3.0650	2.4892	1.0975	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.735	C1	C9	H10	109.243
C1	C9	C14	114.449	H2	C1	H3	108.651
H2	C1	H4	108.068	H2	C1	C9	110.490
H3	C1	H4	107.770	H3	C1	C9	110.171
H4	C1	C9	111.592	S5	C6	H7	109.384
S5	C6	H8	109.076	S5	C6	C11	106.008
S5	C9	H10	107.086	S5	C9	C14	104.991
C6	S5	C9	94.354	C6	C11	H12	109.609
C6	C11	H13	111.051	C6	C11	C14	106.534
H7	C6	H8	108.456	H7	C6	C11	112.756
H8	C6	C11	111.087	C9	C14	C11	107.318
C9	C14	H15	110.618	C9	C14	H16	109.046
H10	C9	C14	109.022	C11	C14	H15	112.405
C11	C14	H16	109.752	H12	C11	H13	107.677
H12	C11	C14	109.540	H13	C11	C14	112.418
H15	C14	H16	107.668

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

using model chemistry: B97D3/cc-pVTZ

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	-0.250
2	H	0.085
3	H	0.078
4	H	0.091
5	S	-0.156
6	C	-0.128
7	H	0.090
8	H	0.090
9	C	-0.021
10	H	0.086
11	C	-0.139
12	H	0.072
13	H	0.076
14	C	-0.110
15	H	0.073
16	H	0.064

	x	y	z	Total
	0.349	1.989	-0.007	2.019
CHELPG
AIM
ESP

	x	y	z
x	13.323	-0.099	0.230
y	-0.099	11.970	-0.039
z	0.230	-0.039	9.350

<r²>	204.954
(<r²>)^1/2	14.316

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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