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	hartrees
Energy at 0K	-594.737774
Energy at 298.15K	-594.749592
Nuclear repulsion energy	311.793684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3009	21.91
2	A	3149	3006	12.48
3	A	3135	2993	20.80
4	A	3123	2982	27.91
5	A	3111	2970	23.88
6	A	3086	2946	25.17
7	A	3068	2929	16.01
8	A	3068	2929	18.92
9	A	3057	2919	40.67
10	A	3054	2916	6.54
11	A	1504	1436	1.07
12	A	1498	1430	5.29
13	A	1490	1422	5.70
14	A	1485	1418	3.82
15	A	1481	1414	2.42
16	A	1410	1346	3.31
17	A	1383	1320	1.70
18	A	1360	1298	0.53
19	A	1323	1263	0.05
20	A	1302	1243	4.77
21	A	1287	1229	22.11
22	A	1240	1184	4.22
23	A	1204	1149	7.86
24	A	1166	1113	0.50
25	A	1116	1065	0.25
26	A	1077	1028	2.08
27	A	1049	1001	1.07
28	A	1043	995	3.33
29	A	974	930	2.64
30	A	962	918	1.42
31	A	915	873	0.80
32	A	866	826	1.34
33	A	857	818	2.31
34	A	709	677	1.72
35	A	652	622	2.57
36	A	528	504	0.77
37	A	463	442	0.08
38	A	410	392	0.58
39	A	283	270	0.98
40	A	253	241	0.17
41	A	238	227	0.15
42	A	94	90	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.267	0.127	0.208
H2	-2.210	0.011	1.293
H3	-2.843	1.030	-0.017
H4	-2.816	-0.727	-0.195
S5	0.117	-1.284	-0.068
C6	1.662	-0.374	0.282
H7	2.490	-0.851	-0.244
H8	1.867	-0.416	1.354
C9	-0.876	0.229	-0.396
H10	-0.961	0.330	-1.483
C11	1.419	1.060	-0.180
H12	1.574	1.130	-1.262
H13	2.117	1.754	0.299
C14	-0.033	1.378	0.150
H15	-0.357	2.333	-0.274
H16	-0.164	1.436	1.237

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0929	1.0949	1.0924	2.7836	3.9614	4.8770	4.3240	1.5192	2.1454	3.8217	4.2329	4.6762	2.5604	2.9572	2.6815
H2	1.0929		1.7765	1.7679	2.9907	4.0207	5.0196	4.0999	2.1632	3.0604	4.0549	4.7011	4.7692	2.8132	3.3587	2.4936
H3	1.0949	1.7765		1.7662	3.7578	4.7287	5.6598	5.1145	2.1576	2.4860	4.2655	4.5905	5.0222	2.8364	2.8185	2.9854
H4	1.0924	1.7679	1.7662		2.9884	4.5179	5.3080	4.9428	2.1721	2.4933	4.5971	4.8851	5.5435	3.5063	3.9267	3.7093
S5	2.7836	2.9907	3.7578	2.9884		1.8276	2.4188	2.4168	1.8392	2.4019	2.6844	3.0623	3.6555	2.6750	3.6545	3.0297
C6	3.9614	4.0207	4.7287	4.5179	1.8276		1.0908	1.0925	2.6957	3.2394	1.5264	2.1569	2.1754	2.4412	3.4230	2.7426
H7	4.8770	5.0196	5.6598	5.3080	2.4188	1.0908		1.7701	3.5383	3.8522	2.1920	2.4079	2.6867	3.3894	4.2719	3.8036
H8	4.3240	4.0999	5.1145	4.9428	2.4168	1.0925	1.7701		3.3174	4.0750	2.1760	3.0527	2.4255	2.8772	3.8932	2.7511
C9	1.5192	2.1632	2.1576	2.1721	1.8392	2.6957	3.5383	3.3174		1.0948	2.4508	2.7507	3.4300	1.5260	2.1712	2.1516
H10	2.1454	3.0604	2.4860	2.4933	2.4019	3.2394	3.8522	4.0750	1.0948		2.8102	2.6681	3.8309	2.1507	2.4171	3.0421
C11	3.8217	4.0549	4.2655	4.5971	2.6844	1.5264	2.1920	2.1760	2.4508	2.8102		1.0948	1.0938	1.5226	2.1874	2.1576
H12	4.2329	4.7011	4.5905	4.8851	3.0623	2.1569	2.4079	3.0527	2.7507	2.6681	1.0948		1.7658	2.1534	2.4811	3.0591
H13	4.6762	4.7692	5.0222	5.5435	3.6555	2.1754	2.6867	2.4255	3.4300	3.8309	1.0938	1.7658		2.1874	2.6047	2.4867
C14	2.5604	2.8132	2.8364	3.5063	2.6750	2.4412	3.3894	2.8772	1.5260	2.1507	1.5226	2.1534	2.1874		1.0945	1.0963
H15	2.9572	3.3587	2.8185	3.9267	3.6545	3.4230	4.2719	3.8932	2.1712	2.4171	2.1874	2.4811	2.6047	1.0945		1.7676
H16	2.6815	2.4936	2.9854	3.7093	3.0297	2.7426	3.8036	2.7511	2.1516	3.0421	2.1576	3.0591	2.4867	1.0963	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.603	C1	C9	H10	109.238
C1	C9	C14	114.447	H2	C1	H3	108.587
H2	C1	H4	107.993	H2	C1	C9	110.759
H3	C1	H4	107.701	H3	C1	C9	110.191
H4	C1	C9	111.499	S5	C6	H7	109.340
S5	C6	H8	109.105	S5	C6	C11	105.980
S5	C9	H10	107.152	S5	C9	C14	104.907
C6	S5	C9	94.641	C6	C11	H12	109.646
C6	C11	H13	111.173	C6	C11	C14	106.386
H7	C6	H8	108.341	H7	C6	C11	112.701
H8	C6	C11	111.302	C9	C14	C11	107.012
C9	C14	H15	110.819	C9	C14	H16	109.167
H10	C9	C14	109.186	C11	C14	H15	112.371
C11	C14	H16	109.882	H12	C11	H13	107.570
H12	C11	C14	109.641	H13	C11	C14	112.417
H15	C14	H16	107.569

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

using model chemistry: mPW1PW91/6-31G(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	-0.467
2	H	0.155
3	H	0.141
4	H	0.155
5	S	-0.151
6	C	-0.268
7	H	0.156
8	H	0.154
9	C	-0.039
10	H	0.137
11	C	-0.266
12	H	0.142
13	H	0.135
14	C	-0.255
15	H	0.133
16	H	0.137

	x	y	z	Total
	0.369	2.090	0.010	2.122
CHELPG
AIM
ESP

	x	y	z
x	11.666	-0.105	0.214
y	-0.105	10.573	-0.025
z	0.214	-0.025	8.521

<r²>	202.346
(<r²>)^1/2	14.225

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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