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	hartrees
Energy at 0K	-594.773355
Energy at 298.15K	-594.785110
Nuclear repulsion energy	309.794939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3007	24.00
2	A	3115	3006	18.61
3	A	3097	2989	24.69
4	A	3086	2978	36.62
5	A	3074	2967	26.54
6	A	3059	2952	24.60
7	A	3039	2933	10.82
8	A	3038	2932	23.55
9	A	3030	2924	42.88
10	A	3025	2919	7.98
11	A	1502	1449	1.00
12	A	1497	1445	4.22
13	A	1489	1437	4.61
14	A	1485	1433	2.93
15	A	1482	1430	1.04
16	A	1411	1362	1.58
17	A	1376	1328	2.06
18	A	1357	1309	0.85
19	A	1324	1278	0.24
20	A	1297	1252	6.98
21	A	1282	1237	23.49
22	A	1234	1190	4.15
23	A	1195	1153	8.17
24	A	1152	1112	0.32
25	A	1104	1065	0.20
26	A	1069	1032	2.31
27	A	1037	1000	3.41
28	A	1028	992	0.63
29	A	974	940	2.02
30	A	950	917	1.35
31	A	900	868	0.61
32	A	863	832	1.55
33	A	844	815	1.56
34	A	682	658	2.28
35	A	625	603	3.40
36	A	526	508	0.73
37	A	459	443	0.11
38	A	409	394	0.60
39	A	282	272	1.00
40	A	250	241	0.16
41	A	235	227	0.13
42	A	94	91	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-2.281	0.127	0.211
H2	-2.226	0.017	1.299
H3	-2.860	1.029	-0.018
H4	-2.830	-0.730	-0.188
S5	0.122	-1.298	-0.069
C6	1.676	-0.369	0.284
H7	2.506	-0.843	-0.244
H8	1.881	-0.413	1.357
C9	-0.885	0.229	-0.397
H10	-0.972	0.324	-1.484
C11	1.425	1.072	-0.178
H12	1.588	1.146	-1.260
H13	2.116	1.768	0.307
C14	-0.038	1.387	0.145
H15	-0.361	2.340	-0.289
H16	-0.173	1.457	1.232

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0942	1.0965	1.0939	2.8073	3.9888	4.9051	4.3500	1.5259	2.1508	3.8438	4.2623	4.6943	2.5736	2.9722	2.6931
H2	1.0942		1.7781	1.7701	3.0183	4.0505	5.0507	4.1295	2.1720	3.0677	4.0770	4.7290	4.7859	2.8280	3.3760	2.5088
H3	1.0965	1.7781		1.7681	3.7827	4.7566	5.6875	5.1426	2.1641	2.4916	4.2878	4.6190	5.0412	2.8495	2.8348	2.9943
H4	1.0939	1.7701	1.7681		3.0083	4.5457	5.3376	4.9680	2.1791	2.4988	4.6208	4.9180	5.5638	3.5204	3.9416	3.7231
S5	2.8073	3.0183	3.7827	3.0083		1.8454	2.4337	2.4314	1.8585	2.4152	2.7067	3.0888	3.6773	2.6985	3.6769	3.0608
C6	3.9888	4.0505	4.7566	4.5457	1.8454		1.0916	1.0932	2.7171	3.2596	1.5339	2.1646	2.1821	2.4580	3.4379	2.7661
H7	4.9051	5.0507	5.6875	5.3376	2.4337	1.0916		1.7719	3.5597	3.8730	2.1998	2.4144	2.6970	3.4050	4.2841	3.8265
H8	4.3500	4.1295	5.1426	4.9680	2.4314	1.0932	1.7719		3.3374	4.0938	2.1842	3.0601	2.4322	2.8967	3.9135	2.7803
C9	1.5259	2.1720	2.1641	2.1791	1.8585	2.7171	3.5597	3.3374		1.0952	2.4682	2.7747	3.4455	1.5335	2.1776	2.1600
H10	2.1508	3.0677	2.4916	2.4988	2.4152	3.2596	3.8730	4.0938	1.0952		2.8302	2.6981	3.8516	2.1581	2.4221	3.0493
C11	3.8438	4.0770	4.2878	4.6208	2.7067	1.5339	2.1998	2.1842	2.4682	2.8302		1.0960	1.0952	1.5305	2.1931	2.1653
H12	4.2623	4.7290	4.6190	4.9180	3.0888	2.1646	2.4144	3.0601	2.7747	2.6981	1.0960		1.7671	2.1617	2.4832	3.0664
H13	4.6943	4.7859	5.0412	5.5638	3.6773	2.1821	2.6970	2.4322	3.4455	3.8516	1.0952	1.7671		2.1934	2.6113	2.4881
C14	2.5736	2.8280	2.8495	3.5204	2.6985	2.4580	3.4050	2.8967	1.5335	2.1581	1.5305	2.1617	2.1934		1.0959	1.0974
H15	2.9722	3.3760	2.8348	3.9416	3.6769	3.4379	4.2841	3.9135	2.1776	2.4221	2.1931	2.4832	2.6113	1.0959		1.7685
H16	2.6931	2.5088	2.9943	3.7231	3.0608	2.7661	3.8265	2.7803	2.1600	3.0493	2.1653	3.0664	2.4881	1.0974	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.716	C1	C9	H10	109.181
C1	C9	C14	114.539	H2	C1	H3	108.518
H2	C1	H4	107.997	H2	C1	C9	110.914
H3	C1	H4	107.649	H3	C1	C9	110.146
H4	C1	C9	111.499	S5	C6	H7	109.209
S5	C6	H8	108.956	S5	C6	C11	106.077
S5	C9	H10	106.842	S5	C9	C14	105.007
C6	S5	C9	94.373	C6	C11	H12	109.669
C6	C11	H13	111.095	C6	C11	C14	106.662
H7	C6	H8	108.389	H7	C6	C11	112.743
H8	C6	C11	111.382	C9	C14	C11	107.323
C9	C14	H15	110.724	C9	C14	H16	109.251
H10	C9	C14	109.225	C11	C14	H15	112.179
C11	C14	H16	109.871	H12	C11	H13	107.501
H12	C11	C14	109.666	H13	C11	C14	112.245
H15	C14	H16	107.475

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

using model chemistry: B3LYP/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	-0.400
2	H	0.128
3	H	0.113
4	H	0.127
5	S	-0.190
6	C	-0.191
7	H	0.125
8	H	0.125
9	C	0.044
10	H	0.102
11	C	-0.206
12	H	0.111
13	H	0.102
14	C	-0.196
15	H	0.100
16	H	0.106

	x	y	z	Total
	0.358	2.070	0.010	2.100
CHELPG
AIM
ESP

	x	y	z
x	11.808	-0.118	0.227
y	-0.118	10.685	-0.023
z	0.227	-0.023	8.559

<r²>	204.987
(<r²>)^1/2	14.317

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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