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	hartrees
Energy at 0K	-592.711238
Energy at 298.15K	-592.723419
Nuclear repulsion energy	311.774191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	2957	23.83
2	A	3250	2943	45.57
3	A	3230	2925	47.93
4	A	3227	2922	51.39
5	A	3217	2913	28.37
6	A	3206	2903	28.35
7	A	3192	2890	6.47
8	A	3178	2878	25.43
9	A	3170	2870	52.39
10	A	3163	2864	15.35
11	A	1632	1477	0.76
12	A	1615	1463	4.67
13	A	1611	1458	2.38
14	A	1609	1457	4.66
15	A	1607	1455	1.40
16	A	1539	1393	1.67
17	A	1507	1364	1.77
18	A	1477	1338	0.92
19	A	1441	1305	0.61
20	A	1423	1288	6.07
21	A	1400	1268	30.21
22	A	1343	1216	3.86
23	A	1305	1182	4.84
24	A	1257	1138	0.87
25	A	1188	1076	0.07
26	A	1160	1051	2.14
27	A	1117	1011	4.03
28	A	1096	992	0.24
29	A	1048	949	2.02
30	A	1025	928	2.00
31	A	955	864	0.53
32	A	927	839	1.61
33	A	905	819	1.63
34	A	749	678	3.81
35	A	689	623	4.32
36	A	565	512	0.50
37	A	496	449	0.06
38	A	439	398	0.55
39	A	305	276	0.86
40	A	272	246	0.12
41	A	257	233	0.20
42	A	96	87	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	-2.273	0.125	0.209
H2	-2.223	0.015	1.287
H3	-2.843	1.023	-0.022
H4	-2.817	-0.724	-0.191
S5	0.120	-1.284	-0.068
C6	1.666	-0.376	0.281
H7	2.487	-0.844	-0.245
H8	1.872	-0.419	1.343
C9	-0.878	0.223	-0.394
H10	-0.967	0.322	-1.471
C11	1.422	1.064	-0.176
H12	1.585	1.140	-1.247
H13	2.108	1.751	0.310
C14	-0.036	1.381	0.145
H15	-0.356	2.325	-0.288
H16	-0.168	1.453	1.222

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0849	1.0875	1.0852	2.7915	3.9718	4.8792	4.3318	1.5236	2.1372	3.8319	4.2471	4.6746	2.5665	2.9604	2.6871
H2	1.0849		1.7640	1.7568	3.0023	4.0358	5.0267	4.1177	2.1632	3.0459	4.0647	4.7103	4.7669	2.8198	3.3620	2.5081
H3	1.0875	1.7640		1.7556	3.7554	4.7302	5.6515	5.1153	2.1539	2.4718	4.2674	4.5958	5.0152	2.8343	2.8201	2.9806
H4	1.0852	1.7568	1.7556		2.9922	4.5209	5.3052	4.9425	2.1676	2.4808	4.6004	4.8955	5.5348	3.5041	3.9199	3.7085
S5	2.7915	3.0023	3.7554	2.9922		1.8268	2.4140	2.4098	1.8372	2.3941	2.6876	3.0683	3.6482	2.6788	3.6474	3.0398
C6	3.9718	4.0358	4.7302	4.5209	1.8268		1.0817	1.0829	2.6991	3.2384	1.5304	2.1537	2.1723	2.4501	3.4213	2.7560
H7	4.8792	5.0267	5.6515	5.3052	2.4140	1.0817		1.7556	3.5330	3.8459	2.1867	2.3985	2.6807	3.3868	4.2573	3.8054
H8	4.3318	4.1177	5.1153	4.9425	2.4098	1.0829	1.7556		3.3153	4.0651	2.1704	3.0370	2.4151	2.8840	3.8929	2.7716
C9	1.5236	2.1632	2.1539	2.1676	1.8372	2.6991	3.5330	3.3153		1.0846	2.4583	2.7629	3.4274	1.5300	2.1684	2.1517
H10	2.1372	3.0459	2.4718	2.4808	2.3941	3.2384	3.8459	4.0651	1.0846		2.8166	2.6890	3.8301	2.1445	2.4046	3.0280
C11	3.8319	4.0647	4.2674	4.6004	2.6876	1.5304	2.1867	2.1704	2.4583	2.8166		1.0866	1.0858	1.5260	2.1819	2.1527
H12	4.2471	4.7103	4.5958	4.8955	3.0683	2.1537	2.3985	3.0370	2.7629	2.6890	1.0866		1.7530	2.1507	2.4679	3.0450
H13	4.6746	4.7669	5.0152	5.5348	3.6482	2.1723	2.6807	2.4151	3.4274	3.8301	1.0858	1.7530		2.1823	2.5998	2.4707
C14	2.5665	2.8198	2.8343	3.5041	2.6788	2.4501	3.3868	2.8840	1.5300	2.1445	1.5260	2.1507	2.1823		1.0865	1.0878
H15	2.9604	3.3620	2.8201	3.9199	3.6474	3.4213	4.2573	3.8929	2.1684	2.4046	2.1819	2.4679	2.5998	1.0865		1.7545
H16	2.6871	2.5081	2.9806	3.7085	3.0398	2.7560	3.8054	2.7716	2.1517	3.0280	2.1527	3.0450	2.4707	1.0878	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.987	C1	C9	H10	108.887
C1	C9	C14	114.381	H2	C1	H3	108.587
H2	C1	H4	108.105	H2	C1	C9	110.934
H3	C1	H4	107.813	H3	C1	C9	110.034
H4	C1	C9	111.264	S5	C6	H7	109.516
S5	C6	H8	109.137	S5	C6	C11	106.029
S5	C9	H10	107.229	S5	C9	C14	105.053
C6	S5	C9	94.897	C6	C11	H12	109.600
C6	C11	H13	111.135	C6	C11	C14	106.575
H7	C6	H8	108.397	H7	C6	C11	112.551
H8	C6	C11	111.149	C9	C14	C11	107.107
C9	C14	H15	110.797	C9	C14	H16	109.398
H10	C9	C14	109.017	C11	C14	H15	112.175
C11	C14	H16	109.756	H12	C11	H13	107.601
H12	C11	C14	109.668	H13	C11	C14	112.253
H15	C14	H16	107.595

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

using model chemistry: HF/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	C	-0.417
2	H	0.146
3	H	0.134
4	H	0.147
5	S	-0.126
6	C	-0.276
7	H	0.155
8	H	0.151
9	C	-0.092
10	H	0.140
11	C	-0.248
12	H	0.136
13	H	0.134
14	C	-0.248
15	H	0.132
16	H	0.132

	x	y	z	Total
	0.388	2.168	0.012	2.203
CHELPG
AIM
ESP

	x	y	z
x	11.201	-0.116	0.252
y	-0.116	10.169	-0.035
z	0.252	-0.035	8.285

<r²>	203.277
(<r²>)^1/2	14.258

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

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

States and conformations

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