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	hartrees
Energy at 0K	-594.772214
Energy at 298.15K	-594.784028
Nuclear repulsion energy	310.882718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3019	17.93
2	A	3107	3014	29.34
3	A	3106	3013	19.19
4	A	3099	3006	25.05
5	A	3078	2985	28.27
6	A	3057	2965	5.46
7	A	3054	2963	59.32
8	A	3037	2946	32.81
9	A	3029	2938	26.76
10	A	3021	2930	8.70
11	A	1481	1437	3.60
12	A	1479	1434	1.64
13	A	1465	1421	4.84
14	A	1458	1414	2.57
15	A	1451	1407	3.08
16	A	1398	1356	7.44
17	A	1360	1319	5.07
18	A	1335	1295	0.78
19	A	1305	1266	3.58
20	A	1283	1244	5.76
21	A	1239	1201	7.08
22	A	1220	1183	9.72
23	A	1172	1136	0.92
24	A	1129	1095	0.06
25	A	1070	1038	0.50
26	A	1052	1021	1.05
27	A	1036	1005	0.33
28	A	992	962	1.50
29	A	955	926	0.20
30	A	928	900	0.55
31	A	889	863	2.53
32	A	849	823	0.60
33	A	799	775	1.47
34	A	711	690	4.45
35	A	677	656	2.78
36	A	601	583	0.79
37	A	492	477	0.17
38	A	377	366	0.16
39	A	352	342	0.13
40	A	228	221	0.11
41	A	195	189	0.21
42	A	109	106	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	-1.479	-0.455	-0.263
C2	1.905	-0.313	-0.816
H3	1.238	-0.251	-1.691
H4	2.680	0.465	-0.920
H5	2.408	-1.293	-0.852
C6	-0.015	-1.164	0.634
H7	0.232	-2.140	0.190
H8	-0.288	-1.321	1.689
C9	1.130	-0.145	0.497
H10	1.831	-0.285	1.338
C11	-0.760	1.254	-0.313
H12	-1.525	1.975	0.009
H13	-0.477	1.492	-1.350
C14	0.456	1.235	0.622
H15	0.119	1.381	1.662
H16	1.155	2.055	0.382

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4326	3.0770	4.3103	4.0200	1.8573	2.4435	2.4453	2.7352	3.6817	1.8554	2.4461	2.4453	2.7182	3.1037	3.6955
C2	3.4326		1.1020	1.1024	1.1021	2.5527	2.6739	3.4785	1.5340	2.1556	3.1319	4.2045	3.0363	2.5615	3.4922	2.7576
H3	3.0770	1.1020		1.7845	1.7765	2.7948	2.8489	3.8597	2.1932	3.0870	2.8558	3.9344	2.4694	2.8581	3.8930	3.1020
H4	4.3103	1.1024	1.7845		1.7799	3.5120	3.7428	4.3363	2.1870	2.5265	3.5807	4.5630	3.3477	2.8132	3.7497	2.5594
H5	4.0200	1.1021	1.7765	1.7799		2.8458	2.5569	3.7047	2.1847	2.4793	4.1000	5.1852	4.0407	3.5175	4.3253	3.7820
C6	1.8573	2.5527	2.7948	3.5120	2.8458		1.1002	1.1009	1.5394	2.1634	2.7015	3.5390	3.3475	2.4457	2.7485	3.4347
H7	2.4435	2.6739	2.8489	3.7428	2.5569	1.1002		1.7855	2.2093	2.7052	3.5712	4.4779	4.0080	3.4102	3.8182	4.2996
H8	2.4453	3.4785	3.8597	4.3363	3.7047	1.1009	1.7855		2.1941	2.3847	3.2960	3.9014	4.1459	2.8689	2.7334	3.8974
C9	2.7352	1.5340	2.1932	2.1870	2.1847	1.5394	2.2093	2.1941		1.1046	2.4864	3.4319	2.9451	1.5407	2.1693	2.2031
H10	3.6817	2.1556	3.0870	2.5265	2.4793	2.1634	2.7052	2.3847	1.1046		3.4367	4.2592	3.9646	2.1719	2.4111	2.6174
C11	1.8554	3.1319	2.8558	3.5807	4.1000	2.7015	3.5712	3.2960	2.4864	3.4367		1.0995	1.1010	1.5339	2.1652	2.1885
H12	2.4461	4.2045	3.9344	4.5630	5.1852	3.5390	4.4779	3.9014	3.4319	4.2592	1.0995		1.7825	2.2017	2.4056	2.7062
H13	2.4453	3.0363	2.4694	3.3477	4.0407	3.3475	4.0080	4.1459	2.9451	3.9646	1.1010	1.7825		2.1968	3.0723	2.4455
C14	2.7182	2.5615	2.8581	2.8132	3.5175	2.4457	3.4102	2.8689	1.5407	2.1719	1.5339	2.2017	2.1968		1.1029	1.1031
H15	3.1037	3.4922	3.8930	3.7497	4.3253	2.7485	3.8182	2.7334	2.1693	2.4111	2.1652	2.4056	3.0723	1.1029		1.7784
H16	3.6955	2.7576	3.1020	2.5594	3.7820	3.4347	4.2996	3.8974	2.2031	2.6174	2.1885	2.7062	2.4455	1.1031	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.707	S1	C6	H8	108.806
S1	C6	C9	106.899	S1	C11	H12	109.059
S1	C11	H13	108.925	S1	C11	C14	106.255
C2	C9	C6	112.321	C2	C9	H10	108.462
C2	C9	C14	112.841	H3	C2	H4	108.096
H3	C2	H5	107.411	H3	C2	C9	111.562
H4	C2	H5	107.680	H4	C2	C9	111.043
H5	C2	C9	110.877	C6	S1	C11	93.381
C6	C9	H10	108.703	C6	C9	C14	105.131
H7	C6	H8	108.426	H7	C6	C9	112.584
H8	C6	C9	111.324	C9	C14	C11	107.936
C9	C14	H15	109.166	C9	C14	H16	111.815
H10	C9	C14	109.268	C11	C14	H15	109.311
C11	C14	H16	111.128	H12	C11	H13	108.201
H12	C11	C14	112.401	H13	C11	C14	111.916
H15	C14	H16	107.451

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B3LYP/cc-pVDZ

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	S	-0.085
2	C	0.028
3	H	0.029
4	H	0.015
5	H	0.018
6	C	-0.025
7	H	0.034
8	H	0.041
9	C	-0.114
10	H	-0.014
11	C	-0.073
12	H	0.042
13	H	0.045
14	C	0.043
15	H	0.012
16	H	0.005

	x	y	z	Total
	1.724	0.738	0.639	1.981
CHELPG
AIM
ESP

	x	y	z
x	10.937	-0.011	0.397
y	-0.011	10.749	-0.299
z	0.397	-0.299	8.932

<r²>	196.985
(<r²>)^1/2	14.035

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)