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	hartrees
Energy at 0K	-592.709138
Energy at 298.15K	-592.721375
Nuclear repulsion energy	313.557408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2959	22.26
2	A	3261	2953	16.68
3	A	3243	2937	50.24
4	A	3231	2926	59.83
5	A	3224	2919	28.88
6	A	3214	2910	28.10
7	A	3211	2907	29.67
8	A	3184	2883	43.57
9	A	3169	2870	23.20
10	A	3167	2867	16.20
11	A	1634	1480	2.37
12	A	1630	1476	3.00
13	A	1615	1462	2.43
14	A	1611	1459	5.11
15	A	1605	1454	1.60
16	A	1543	1397	6.39
17	A	1492	1351	5.72
18	A	1472	1333	0.60
19	A	1445	1308	5.79
20	A	1414	1281	5.78
21	A	1377	1247	17.69
22	A	1338	1211	2.50
23	A	1291	1169	2.44
24	A	1241	1123	0.08
25	A	1165	1055	0.94
26	A	1153	1044	0.31
27	A	1116	1010	0.38
28	A	1062	962	0.80
29	A	1033	935	0.11
30	A	995	901	0.72
31	A	971	879	1.80
32	A	916	829	0.96
33	A	847	767	1.84
34	A	779	705	5.11
35	A	748	677	4.42
36	A	657	595	0.58
37	A	532	482	0.08
38	A	400	362	0.08
39	A	376	341	0.18
40	A	244	221	0.05
41	A	204	185	0.28
42	A	119	108	2.81

Atom	x (Å)	y (Å)	z (Å)
S1	-1.463	-0.455	-0.259
C2	1.918	-0.294	-0.797
H3	1.283	-0.223	-1.674
H4	2.683	0.475	-0.870
H5	2.414	-1.259	-0.828
C6	-0.018	-1.166	0.609
H7	0.236	-2.115	0.155
H8	-0.282	-1.343	1.644
C9	1.118	-0.139	0.499
H10	1.798	-0.279	1.336
C11	-0.775	1.236	-0.316
H12	-1.531	1.941	0.002
H13	-0.496	1.475	-1.334
C14	0.438	1.230	0.618
H15	0.100	1.373	1.641
H16	1.117	2.044	0.382

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4277	3.0979	4.2927	4.0003	1.8287	2.4109	2.4087	2.7084	3.6343	1.8266	2.4120	2.4116	2.6875	3.0645	3.6490
C2	3.4277		1.0854	1.0863	1.0860	2.5470	2.6558	3.4494	1.5308	2.1358	3.1348	4.1871	3.0404	2.5527	3.4677	2.7376
H3	3.0979	1.0854		1.7582	1.7520	2.7915	2.8319	3.8353	2.1806	3.0537	2.8651	3.9257	2.4823	2.8423	3.8641	3.0645
H4	4.2927	1.0863	1.7582		1.7552	3.4895	3.7074	4.2914	2.1682	2.4935	3.5841	4.5463	3.3643	2.7978	3.7128	2.5459
H5	4.0003	1.0860	1.7520	1.7552		2.8264	2.5380	3.6583	2.1668	2.4538	4.0818	5.1476	4.0248	3.4921	4.2869	3.7491
C6	1.8287	2.5470	2.7915	3.4895	2.8264		1.0823	1.0827	1.5357	2.1485	2.6827	3.5091	3.3127	2.4396	2.7434	3.4127
H7	2.4109	2.6558	2.8319	3.7074	2.5380	1.0823		1.7554	2.1912	2.6847	3.5318	4.4275	3.9544	3.3835	3.7939	4.2575
H8	2.4087	3.4494	3.8353	4.2914	3.6583	1.0827	1.7554		2.1726	2.3569	3.2763	3.8787	4.1049	2.8624	2.7429	3.8761
C9	2.7084	1.5308	2.1806	2.1682	2.1668	1.5357	2.1912	2.1726		1.0872	2.4777	3.4048	2.9271	1.5338	2.1509	2.1862
H10	3.6343	2.1358	3.0537	2.4935	2.4538	2.1485	2.6847	2.3569	1.0872		3.4122	4.2179	3.9322	2.1548	2.3887	2.6016
C11	1.8266	3.1348	2.8651	3.5841	4.0818	2.6827	3.5318	3.2763	2.4777	3.4122		1.0816	1.0823	1.5307	2.1473	2.1729
H12	2.4120	4.1871	3.9257	4.5463	5.1476	3.5091	4.4275	3.8787	3.4048	4.2179	1.0816		1.7531	2.1819	2.3805	2.6774
H13	2.4116	3.0404	2.4823	3.3643	4.0248	3.3127	3.9544	4.1049	2.9271	3.9322	1.0823	1.7531		2.1772	3.0349	2.4227
C14	2.6875	2.5527	2.8423	2.7978	3.4921	2.4396	3.3835	2.8624	1.5338	2.1548	1.5307	2.1819	2.1772		1.0863	1.0862
H15	3.0645	3.4677	3.8641	3.7128	4.2869	2.7434	3.7939	2.7429	2.1509	2.3887	2.1473	2.3805	3.0349	1.0863		1.7523
H16	3.6490	2.7376	3.0645	2.5459	3.7491	3.4127	4.2575	3.8761	2.1862	2.6016	2.1729	2.6774	2.4227	1.0862	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.128	S1	C6	H8	108.943
S1	C6	C9	106.904	S1	C11	H12	109.383
S1	C11	H13	109.316	S1	C11	C14	106.019
C2	C9	C6	112.322	C2	C9	H10	108.140
C2	C9	C14	112.811	H3	C2	H4	108.118
H3	C2	H5	107.585	H3	C2	C9	111.796
H4	C2	H5	107.802	H4	C2	C9	110.740
H5	C2	C9	110.645	C6	S1	C11	94.434
C6	C9	H10	108.793	C6	C9	C14	105.271
H7	C6	H8	108.348	H7	C6	C9	112.487
H8	C6	C9	110.964	C9	C14	C11	107.902
C9	C14	H15	109.163	C9	C14	H16	111.984
H10	C9	C14	109.415	C11	C14	H15	109.089
C11	C14	H16	111.133	H12	C11	H13	108.222
H12	C11	C14	112.136	H13	C11	C14	111.713
H15	C14	H16	107.527

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-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	S	-0.121
2	C	-0.420
3	H	0.152
4	H	0.133
5	H	0.136
6	C	-0.276
7	H	0.153
8	H	0.153
9	C	-0.083
10	H	0.122
11	C	-0.277
12	H	0.157
13	H	0.151
14	C	-0.251
15	H	0.137
16	H	0.132

	x	y	z	Total
	1.974	0.861	0.727	2.273
CHELPG
AIM
ESP

	x	y	z
x	10.441	0.013	0.278
y	0.013	10.092	-0.191
z	0.278	-0.191	8.699

<r²>	194.820
(<r²>)^1/2	13.958

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

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

States and conformations

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