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	hartrees
Energy at 0K	-44.328186
Energy at 298.15K	-44.339962
Nuclear repulsion energy	137.028521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3027	32.50
2	A	3157	3022	37.88
3	A	3154	3019	29.56
4	A	3150	3015	25.89
5	A	3134	3000	22.10
6	A	3101	2968	18.37
7	A	3096	2964	78.29
8	A	3083	2951	34.07
9	A	3074	2943	9.45
10	A	3070	2938	28.94
11	A	1519	1454	4.39
12	A	1502	1438	2.33
13	A	1487	1423	5.33
14	A	1477	1414	8.04
15	A	1470	1407	3.68
16	A	1402	1342	11.02
17	A	1356	1298	4.44
18	A	1337	1280	0.80
19	A	1312	1255	3.27
20	A	1288	1233	3.54
21	A	1257	1203	19.99
22	A	1223	1171	3.60
23	A	1179	1128	2.17
24	A	1121	1073	0.16
25	A	1068	1022	1.16
26	A	1058	1013	0.44
27	A	1028	984	0.75
28	A	1002	959	3.27
29	A	959	918	0.34
30	A	938	898	0.14
31	A	898	860	6.82
32	A	856	819	1.62
33	A	814	779	1.78
34	A	727	696	5.06
35	A	705	675	1.47
36	A	598	573	2.34
37	A	488	467	0.18
38	A	363	347	0.17
39	A	334	320	0.12
40	A	265	254	0.11
41	A	186	178	0.40
42	A	104	100	1.99

Atom	x (Å)	y (Å)	z (Å)
S1	-1.465	-0.435	-0.267
C2	1.853	-0.321	-0.845
H3	1.141	-0.270	-1.685
H4	2.609	0.469	-0.985
H5	2.367	-1.294	-0.904
C6	-0.034	-1.163	0.649
H7	0.204	-2.147	0.219
H8	-0.312	-1.299	1.706
C9	1.130	-0.163	0.506
H10	1.852	-0.326	1.324
C11	-0.722	1.254	-0.322
H12	-1.480	1.993	-0.024
H13	-0.398	1.481	-1.349
C14	0.469	1.222	0.653
H15	0.102	1.347	1.685
H16	1.177	2.040	0.442

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3694	2.9710	4.2342	3.9775	1.8482	2.4391	2.4431	2.7213	3.6804	1.8463	2.4402	2.4455	2.7082	3.0730	3.6892
C2	3.3694		1.1019	1.1025	1.1023	2.5505	2.6810	3.4857	1.5401	2.1689	3.0633	4.1393	2.9266	2.5570	3.4995	2.7729
H3	2.9710	1.1019		1.7866	1.7776	2.7619	2.8328	3.8296	2.1932	3.0919	2.7665	3.8405	2.3557	2.8538	3.8794	3.1409
H4	4.2342	1.1025	1.7866		1.7821	3.5105	3.7525	4.3472	2.1929	2.5563	3.4858	4.4680	3.1931	2.7977	3.7657	2.5604
H5	3.9775	1.1023	1.7776	1.7821		2.8625	2.5818	3.7394	2.1896	2.4827	4.0461	5.1355	3.9423	3.5147	4.3364	3.7877
C6	1.8482	2.5505	2.7619	3.5105	2.8625		1.1001	1.1007	1.5418	2.1715	2.6943	3.5360	3.3342	2.4376	2.7190	3.4312
H7	2.4391	2.6810	2.8328	3.7525	2.5818	1.1001		1.7880	2.2085	2.6938	3.5661	4.4756	3.9978	3.4072	3.7908	4.3050
H8	2.4431	3.4857	3.8296	4.3472	3.7394	1.1007	1.7880		2.1931	2.4033	3.2859	3.8978	4.1311	2.8412	2.6784	3.8683
C9	2.7213	1.5401	2.1932	2.1929	2.1896	1.5418	2.2085	2.1931		1.1031	2.4746	3.4267	2.9114	1.5415	2.1744	2.2049
H10	3.6804	2.1689	3.0919	2.5563	2.4827	2.1715	2.6938	2.4033	1.1031		3.4395	4.2775	3.9329	2.1810	2.4478	2.6139
C11	1.8463	3.0633	2.7665	3.4858	4.0461	2.6943	3.5661	3.2859	2.4746	3.4395		1.0994	1.1005	1.5398	2.1711	2.1925
H12	2.4402	4.1393	3.8405	4.4680	5.1355	3.5360	4.4756	3.8978	3.4267	4.2775	1.0994		1.7851	2.2032	2.4168	2.6979
H13	2.4455	2.9266	2.3557	3.1931	3.9423	3.3342	3.9978	4.1311	2.9114	3.9329	1.1005	1.7851		2.1968	3.0770	2.4491
C14	2.7082	2.5570	2.8538	2.7977	3.5147	2.4376	3.4072	2.8412	1.5415	2.1810	1.5398	2.2032	2.1968		1.1020	1.1023
H15	3.0730	3.4995	3.8794	3.7657	4.3364	2.7190	3.7908	2.6784	2.1744	2.4478	2.1711	2.4168	3.0770	1.1020		1.7829
H16	3.6892	2.7729	3.1409	2.5604	3.7877	3.4312	4.3050	3.8683	2.2049	2.6139	2.1925	2.6979	2.4491	1.1023	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.984	S1	C6	H8	109.249
S1	C6	C9	106.432	S1	C11	H12	109.229
S1	C11	H13	109.565	S1	C11	C14	105.867
C2	C9	C6	111.703	C2	C9	H10	109.162
C2	C9	C14	112.147	H3	C2	H4	108.281
H3	C2	H5	107.505	H3	C2	C9	111.145
H4	C2	H5	107.857	H4	C2	C9	111.076
H5	C2	C9	110.832	C6	S1	C11	93.649
C6	C9	H10	109.245	C6	C9	C14	104.477
H7	C6	H8	108.668	H7	C6	C9	112.352
H8	C6	C9	111.086	C9	C14	C11	106.855
C9	C14	H15	109.553	C9	C14	H16	111.950
H10	C9	C14	110.007	C11	C14	H15	109.417
C11	C14	H16	111.080	H12	C11	H13	108.481
H12	C11	C14	112.108	H13	C11	C14	111.537
H15	C14	H16	107.967

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

using model chemistry: B1B95/CEP-31G*

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	-0.068
2	C	-0.513
3	H	0.172
4	H	0.154
5	H	0.160
6	C	-0.487
7	H	0.199
8	H	0.182
9	C	0.021
10	H	0.179
11	C	-0.427
12	H	0.200
13	H	0.172
14	C	-0.281
15	H	0.159
16	H	0.179

	x	y	z	Total
	1.967	0.800	0.770	2.259
CHELPG
AIM
ESP

	x	y	z
x	10.574	0.162	0.657
y	0.162	10.230	-0.334
z	0.657	-0.334	8.387

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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