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	hartrees
Energy at 0K	-594.707157
Energy at 298.15K	-594.718776
Nuclear repulsion energy	309.314327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3021	17.67
2	A	3024	3015	19.12
3	A	3020	3011	33.53
4	A	3011	3002	30.50
5	A	2994	2985	42.78
6	A	2982	2973	13.77
7	A	2981	2972	36.83
8	A	2961	2952	28.81
9	A	2957	2948	36.22
10	A	2939	2930	13.35
11	A	1476	1471	4.64
12	A	1471	1466	1.22
13	A	1462	1457	5.10
14	A	1453	1449	1.55
15	A	1448	1444	3.68
16	A	1377	1372	6.75
17	A	1337	1333	6.25
18	A	1305	1301	2.92
19	A	1274	1270	3.20
20	A	1260	1256	6.64
21	A	1208	1204	5.55
22	A	1192	1188	7.11
23	A	1138	1135	1.17
24	A	1110	1107	0.19
25	A	1046	1043	0.57
26	A	1032	1029	0.66
27	A	1005	1002	0.50
28	A	953	950	1.14
29	A	926	923	0.29
30	A	894	892	0.90
31	A	869	866	2.30
32	A	827	824	0.54
33	A	762	760	1.53
34	A	684	681	3.82
35	A	640	638	2.66
36	A	572	570	0.61
37	A	474	473	0.24
38	A	366	365	0.16
39	A	342	341	0.19
40	A	216	216	0.08
41	A	188	188	0.20
42	A	99	98	2.13

Atom	x (Å)	y (Å)	z (Å)
S1	-1.496	-0.459	-0.261
C2	1.938	-0.307	-0.808
H3	1.293	-0.232	-1.691
H4	2.715	0.464	-0.886
H5	2.434	-1.285	-0.842
C6	-0.011	-1.178	0.621
H7	0.237	-2.138	0.156
H8	-0.279	-1.355	1.668
C9	1.133	-0.146	0.499
H10	1.821	-0.284	1.346
C11	-0.770	1.263	-0.313
H12	-1.533	1.975	0.015
H13	-0.495	1.499	-1.346
C14	0.454	1.242	0.621
H15	0.123	1.393	1.657
H16	1.151	2.055	0.374

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4803	3.1421	4.3560	4.0571	1.8711	2.4484	2.4504	2.7546	3.6896	1.8685	2.4497	2.4515	2.7332	3.1189	3.7047
C2	3.4803		1.0968	1.0975	1.0972	2.5688	2.6789	3.4847	1.5425	2.1572	3.1690	4.2341	3.0770	2.5765	3.5005	2.7557
H3	3.1421	1.0968		1.7766	1.7697	2.8180	2.8564	3.8751	2.1974	3.0836	2.8965	3.9706	2.5119	2.8670	3.9008	3.0851
H4	4.3560	1.0975	1.7766		1.7725	3.5216	3.7418	4.3359	2.1891	2.5190	3.6214	4.5976	3.4038	2.8261	3.7478	2.5626
H5	4.0571	1.0972	1.7697	1.7725		2.8506	2.5591	3.6962	2.1875	2.4829	4.1273	5.2051	4.0717	3.5271	4.3302	3.7788
C6	1.8711	2.5688	2.8180	3.5216	2.8506		1.0946	1.0951	1.5463	2.1634	2.7218	3.5536	3.3572	2.4643	2.7755	3.4444
H7	2.4484	2.6789	2.8564	3.7418	2.5591	1.0946		1.7792	2.2116	2.7135	3.5773	4.4796	4.0018	3.4183	3.8384	4.2968
H8	2.4504	3.4847	3.8751	4.3359	3.6962	1.0951	1.7792		2.1966	2.3790	3.3194	3.9235	4.1563	2.8944	2.7776	3.9172
C9	2.7546	1.5425	2.1974	2.1891	2.1875	1.5463	2.2116	2.1966		1.1001	2.5034	3.4408	2.9595	1.5495	2.1746	2.2040
H10	3.6896	2.1572	3.0836	2.5190	2.4829	2.1634	2.7135	2.3790	1.1001		3.4440	4.2570	3.9738	2.1732	2.4064	2.6201
C11	1.8685	3.1690	2.8965	3.6214	4.1273	2.7218	3.5773	3.3194	2.5034	3.4440		1.0938	1.0949	1.5401	2.1669	2.1888
H12	2.4497	4.2341	3.9706	4.5976	5.2051	3.5536	4.4796	3.9235	3.4408	4.2570	1.0938		1.7768	2.2027	2.4032	2.7083
H13	2.4515	3.0770	2.5119	3.4038	4.0717	3.3572	4.0018	4.1563	2.9595	3.9738	1.0949	1.7768		2.1989	3.0676	2.4451
C14	2.7332	2.5765	2.8670	2.8261	3.5271	2.4643	3.4183	2.8944	1.5495	2.1732	1.5401	2.2027	2.1989		1.0980	1.0986
H15	3.1189	3.5005	3.9008	3.7478	4.3302	2.7755	3.8384	2.7776	2.1746	2.4064	2.1669	2.4032	3.0676	1.0980		1.7710
H16	3.7047	2.7557	3.0851	2.5626	3.7788	3.4444	4.2968	3.9172	2.2040	2.6201	2.1888	2.7083	2.4451	1.0986	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.436	S1	C6	H8	108.554
S1	C6	C9	107.041	S1	C11	H12	108.739
S1	C11	H13	108.813	S1	C11	C14	106.213
C2	C9	C6	112.536	C2	C9	H10	108.270
C2	C9	C14	112.875	H3	C2	H4	108.118
H3	C2	H5	107.530	H3	C2	C9	111.613
H4	C2	H5	107.721	H4	C2	C9	110.904
H5	C2	C9	110.793	C6	S1	C11	93.409
C6	C9	H10	108.495	C6	C9	C14	105.508
H7	C6	H8	108.681	H7	C6	C9	112.619
H8	C6	C9	111.387	C9	C14	C11	108.244
C9	C14	H15	109.259	C9	C14	H16	111.542
H10	C9	C14	109.032	C11	C14	H15	109.308
C11	C14	H16	110.991	H12	C11	H13	108.544
H12	C11	C14	112.394	H13	C11	C14	112.023
H15	C14	H16	107.468

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

using model chemistry: BLYP/cc-pVTZ

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	-0.135
2	C	-0.283
3	H	0.097
4	H	0.083
5	H	0.085
6	C	-0.142
7	H	0.087
8	H	0.099
9	C	-0.021
10	H	0.075
11	C	-0.157
12	H	0.099
13	H	0.095
14	C	-0.139
15	H	0.081
16	H	0.075

	x	y	z	Total
	1.797	0.764	0.673	2.066
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	199.777
(<r²>)^1/2	14.134

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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