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	hartrees
Energy at 0K	-592.761083
Energy at 298.15K	-592.773344
HF Energy	-592.761083
Nuclear repulsion energy	313.333843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	2969	27.03
2	A	3262	2964	19.63
3	A	3237	2941	59.54
4	A	3225	2930	94.44
5	A	3222	2927	11.61
6	A	3215	2921	41.44
7	A	3209	2916	11.48
8	A	3184	2893	46.59
9	A	3169	2879	18.26
10	A	3165	2876	24.67
11	A	1637	1488	1.74
12	A	1632	1483	3.78
13	A	1617	1469	4.05
14	A	1615	1467	6.93
15	A	1609	1462	1.83
16	A	1545	1404	6.77
17	A	1495	1358	4.48
18	A	1476	1341	1.16
19	A	1448	1316	5.61
20	A	1418	1289	7.09
21	A	1383	1256	18.90
22	A	1341	1219	2.41
23	A	1294	1175	2.38
24	A	1243	1130	0.14
25	A	1169	1062	1.27
26	A	1156	1051	0.27
27	A	1118	1016	0.50
28	A	1063	966	0.92
29	A	1035	940	0.13
30	A	996	905	0.86
31	A	973	884	2.25
32	A	919	835	0.90
33	A	848	770	1.84
34	A	778	707	5.31
35	A	746	678	4.52
36	A	658	597	0.63
37	A	532	483	0.08
38	A	402	366	0.07
39	A	378	343	0.19
40	A	243	221	0.08
41	A	204	186	0.24
42	A	119	108	2.70

Atom	x (Å)	y (Å)	z (Å)
S1	1.623	-0.394	-0.011
C2	-2.267	-0.209	0.417
H3	-1.961	0.006	1.437
H4	-3.014	0.524	0.119
H5	-2.720	-1.196	0.389
C6	-0.010	-1.192	-0.049
H7	-0.220	-1.420	0.990
H8	-0.035	-2.119	-0.609
C9	-1.058	-0.156	-0.523
H10	-1.393	-0.347	-1.539
C11	0.759	1.109	0.529
H12	1.415	1.974	0.526
H13	0.354	0.958	1.525
C14	-0.346	1.208	-0.511
H15	0.168	1.318	-1.462
H16	-1.033	2.041	-0.389

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.9181	3.8855	4.7286	4.4349	1.8176	2.3343	2.4662	2.7397	3.3817	1.8158	2.4372	2.4082	2.5874	2.6748	3.6232
C2	3.9181		1.0861	1.0883	1.0863	2.5055	2.4464	3.1112	1.5334	2.1471	3.3033	4.2827	3.0756	2.5615	3.4341	2.6905
H3	3.8855	1.0861		1.7649	1.7665	2.7287	2.2941	3.5221	2.1643	3.0499	3.0724	4.0127	2.5040	2.8009	3.8279	2.8871
H4	4.7286	1.0883	1.7649		1.7659	3.4633	3.5133	4.0477	2.1681	2.4764	3.8403	4.6782	3.6750	2.8249	3.6401	2.5463
H5	4.4349	1.0863	1.7665	1.7659		2.7456	2.5814	3.0093	2.1635	2.4899	4.1766	5.2130	3.9220	3.4967	4.2529	3.7328
C6	1.8176	2.5055	2.7287	3.4633	2.7456		1.0837	1.0835	1.5481	2.2018	2.4938	3.5190	2.6890	2.4667	2.8854	3.4078
H7	2.3343	2.4464	2.2941	3.5133	2.5814	1.0837		1.7543	2.1425	2.9870	2.7508	3.7959	2.5041	3.0288	3.6953	3.8131
H8	2.4662	3.1112	3.5221	4.0477	3.0093	1.0835	1.7543		2.2150	2.4182	3.5136	4.4881	3.7647	3.3424	3.5465	4.2835
C9	2.7397	1.5334	2.1643	2.1681	2.1635	1.5481	2.1425	2.2150		1.0865	2.4514	3.4281	2.7257	1.5379	2.1337	2.2010
H10	3.3817	2.1471	3.0499	2.4764	2.4899	2.2018	2.9870	2.4182	1.0865		3.3214	4.1879	3.7610	2.1378	2.2834	2.6753
C11	1.8158	3.3033	3.0724	3.8403	4.1766	2.4938	2.7508	3.5136	2.4514	3.3214		1.0856	1.0862	1.5213	2.0876	2.2189
H12	2.4372	4.2827	4.0127	4.6782	5.2130	3.5190	3.7959	4.4881	3.4281	4.1879	1.0856		1.7774	2.1829	2.4368	2.6142
H13	2.4082	3.0756	2.5040	3.6750	3.9220	2.6890	2.5041	3.7647	2.7257	3.7610	1.0862	1.7774		2.1678	3.0145	2.5997
C14	2.5874	2.5615	2.8009	2.8249	3.4967	2.4667	3.0288	3.3424	1.5379	2.1378	1.5213	2.1829	2.1678		1.0864	1.0867
H15	2.6748	3.4341	3.8279	3.6401	4.2529	2.8854	3.6953	3.5465	2.1337	2.2834	2.0876	2.4368	3.0145	1.0864		1.7654
H16	3.6232	2.6905	2.8871	2.5463	3.7328	3.4078	3.8131	4.2835	2.2010	2.6753	2.2189	2.6142	2.5997	1.0867	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	104.265	S1	C6	H8	114.038
S1	C6	C9	108.711	S1	C11	H12	111.801
S1	C11	H13	109.590	S1	C11	C14	101.308
C2	C9	C6	108.793	C2	C9	H10	108.880
C2	C9	C14	113.025	H3	C2	H4	108.519
H3	C2	H5	108.808	H3	C2	C9	110.256
H4	C2	H5	108.600	H4	C2	C9	110.428
H5	C2	C9	110.180	C6	S1	C11	86.686
C6	C9	H10	112.199	C6	C9	C14	106.127
H7	C6	H8	108.096	H7	C6	C9	107.684
H8	C6	C9	113.461	C9	C14	C11	106.509
C9	C14	H15	107.545	C9	C14	H16	112.861
H10	C9	C14	107.858	C11	C14	H15	105.144
C11	C14	H16	115.585	H12	C11	H13	109.850
H12	C11	C14	112.650	H13	C11	C14	111.381
H15	C14	H16	108.663

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

using model chemistry: HF/TZVP

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	-0.113
2	C	-0.348
3	H	0.101
4	H	0.086
5	H	0.090
6	C	-0.262
7	H	0.117
8	H	0.114
9	C	0.107
10	H	0.106
11	C	-0.214
12	H	0.117
13	H	0.111
14	C	-0.207
15	H	0.098
16	H	0.097

	x	y	z	Total
	2.016	0.871	0.746	2.320
CHELPG
AIM
ESP

	x	y	z
x	10.958	0.013	0.421
y	0.013	10.722	-0.270
z	0.421	-0.270	9.026

<r²>	195.204
(<r²>)^1/2	13.972

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

using model chemistry: HF/TZVP

States and conformations

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