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	hartrees
Energy at 0K	-592.781676
Energy at 298.15K	-592.793867
HF Energy	-592.781676
Nuclear repulsion energy	312.325434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2947	28.00
2	A	3235	2932	54.99
3	A	3215	2914	67.61
4	A	3214	2913	52.24
5	A	3205	2905	23.81
6	A	3195	2896	29.30
7	A	3180	2882	6.69
8	A	3168	2872	24.98
9	A	3161	2865	58.75
10	A	3155	2859	13.65
11	A	1632	1479	0.47
12	A	1615	1464	5.80
13	A	1612	1461	3.40
14	A	1609	1459	5.26
15	A	1606	1456	2.70
16	A	1538	1394	2.40
17	A	1507	1366	1.82
18	A	1478	1339	0.79
19	A	1443	1308	0.07
20	A	1423	1290	3.89
21	A	1402	1270	26.66
22	A	1345	1219	3.32
23	A	1307	1184	4.12
24	A	1257	1140	0.86
25	A	1188	1077	0.09
26	A	1162	1054	1.99
27	A	1118	1014	4.07
28	A	1095	993	0.23
29	A	1051	952	1.80
30	A	1026	930	2.01
31	A	954	865	0.53
32	A	929	842	1.60
33	A	905	820	1.47
34	A	749	679	3.27
35	A	689	624	3.83
36	A	567	514	0.45
37	A	497	450	0.05
38	A	441	399	0.52
39	A	306	277	0.80
40	A	271	246	0.13
41	A	257	233	0.15
42	A	95	86	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.274	0.122	0.209
H2	-2.222	0.008	1.284
H3	-2.846	1.017	-0.014
H4	-2.818	-0.724	-0.191
S5	0.124	-1.281	-0.070
C6	1.666	-0.371	0.283
H7	2.490	-0.841	-0.232
H8	1.863	-0.410	1.345
C9	-0.880	0.223	-0.392
H10	-0.968	0.321	-1.466
C11	1.418	1.062	-0.177
H12	1.577	1.132	-1.247
H13	2.106	1.750	0.300
C14	-0.037	1.378	0.143
H15	-0.359	2.320	-0.285
H16	-0.166	1.448	1.218

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0819	1.0852	1.0824	2.7919	3.9711	4.8798	4.3228	1.5214	2.1333	3.8294	4.2394	4.6733	2.5656	2.9569	2.6863
H2	1.0819		1.7586	1.7508	2.9994	4.0326	5.0219	4.1071	2.1579	3.0385	4.0619	4.7017	4.7682	2.8198	3.3588	2.5107
H3	1.0852	1.7586		1.7498	3.7552	4.7298	5.6538	5.1046	2.1534	2.4733	4.2674	4.5933	5.0154	2.8359	2.8209	2.9806
H4	1.0824	1.7508	1.7498		2.9961	4.5223	5.3088	4.9364	2.1662	2.4778	4.5971	4.8863	5.5319	3.5012	3.9143	3.7055
S5	2.7919	2.9994	3.7552	2.9961		1.8252	2.4122	2.4055	1.8370	2.3894	2.6796	3.0534	3.6409	2.6726	3.6402	3.0317
C6	3.9711	4.0326	4.7298	4.5223	1.8252		1.0791	1.0802	2.7001	3.2366	1.5259	2.1469	2.1668	2.4455	3.4158	2.7462
H7	4.8798	5.0219	5.6538	5.3088	2.4122	1.0791		1.7504	3.5372	3.8506	2.1845	2.3986	2.6727	3.3837	4.2555	3.7942
H8	4.3228	4.1071	5.1046	4.9364	2.4055	1.0802	1.7504		3.3077	4.0556	2.1634	3.0289	2.4116	2.8724	3.8790	2.7542
C9	1.5214	2.1579	2.1534	2.1662	1.8370	2.7001	3.5372	3.3077		1.0819	2.4559	2.7559	3.4240	1.5262	2.1634	2.1452
H10	2.1333	3.0385	2.4733	2.4778	2.3894	3.2366	3.8506	4.0556	1.0819		2.8112	2.6801	3.8218	2.1381	2.4001	3.0193
C11	3.8294	4.0619	4.2674	4.5971	2.6796	1.5259	2.1845	2.1634	2.4559	2.8112		1.0839	1.0833	1.5236	2.1801	2.1466
H12	4.2394	4.7017	4.5933	4.8863	3.0534	2.1469	2.3986	3.0289	2.7559	2.6801	1.0839		1.7476	2.1451	2.4672	3.0364
H13	4.6733	4.7682	5.0154	5.5319	3.6409	2.1668	2.6727	2.4116	3.4240	3.8218	1.0833	1.7476		2.1809	2.5964	2.4696
C14	2.5656	2.8198	2.8359	3.5012	2.6726	2.4455	3.3837	2.8724	1.5262	2.1381	1.5236	2.1451	2.1809		1.0841	1.0850
H15	2.9569	3.3588	2.8209	3.9143	3.6402	3.4158	4.2555	3.8790	2.1634	2.4001	2.1801	2.4672	2.5964	1.0841		1.7491
H16	2.6863	2.5107	2.9806	3.7055	3.0317	2.7462	3.7942	2.7542	2.1452	3.0193	2.1466	3.0364	2.4696	1.0850	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	112.128	C1	C9	H10	108.889
C1	C9	C14	114.671	H2	C1	H3	108.480
H2	C1	H4	107.978	H2	C1	C9	110.844
H3	C1	H4	107.653	H3	C1	C9	110.288
H4	C1	C9	111.480	S5	C6	H7	109.627
S5	C6	H8	109.071	S5	C6	C11	105.839
S5	C9	H10	107.029	S5	C9	C14	104.865
C6	S5	C9	94.999	C6	C11	H12	109.530
C6	C11	H13	111.154	C6	C11	C14	106.629
H7	C6	H8	108.313	H7	C6	C11	112.857
H8	C6	C11	111.066	C9	C14	C11	107.269
C9	C14	H15	110.814	C9	C14	H16	109.306
H10	C9	C14	108.932	C11	C14	H15	112.349
C11	C14	H16	109.603	H12	C11	H13	107.491
H12	C11	C14	109.556	H13	C11	C14	112.467
H15	C14	H16	107.479

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

using model chemistry: HF/Def2TZVPP

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	-0.209
2	H	0.056
3	H	0.055
4	H	0.070
5	S	-0.133
6	C	-0.089
7	H	0.071
8	H	0.063
9	C	0.081
10	H	0.042
11	C	-0.083
12	H	0.049
13	H	0.052
14	C	-0.124
15	H	0.050
16	H	0.048

	x	y	z	Total
	0.395	2.129	-0.001	2.165
CHELPG
AIM
ESP

	x	y	z
x	12.222	-0.094	0.249
y	-0.094	11.034	-0.046
z	0.249	-0.046	8.886

<r²>	202.887
(<r²>)^1/2	14.244

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

using model chemistry: HF/Def2TZVPP

States and conformations

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