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	hartrees
Energy at 0K	-592.607629
Energy at 298.15K	-592.619337
Nuclear repulsion energy	312.646961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3022	12.25
2	A	3068	3011	9.63
3	A	3065	3008	15.46
4	A	3047	2990	20.55
5	A	3035	2978	21.30
6	A	3004	2948	21.40
7	A	2990	2934	20.21
8	A	2984	2928	22.11
9	A	2981	2925	14.04
10	A	2969	2914	11.69
11	A	1462	1434	3.52
12	A	1456	1429	8.34
13	A	1445	1418	8.55
14	A	1440	1413	8.22
15	A	1434	1407	5.65
16	A	1371	1345	10.83
17	A	1343	1318	0.92
18	A	1319	1295	0.21
19	A	1275	1251	0.58
20	A	1262	1238	3.59
21	A	1245	1222	21.04
22	A	1206	1184	5.22
23	A	1173	1151	9.38
24	A	1149	1128	1.14
25	A	1104	1083	0.55
26	A	1050	1031	1.34
27	A	1034	1015	2.22
28	A	1015	996	3.49
29	A	948	930	1.94
30	A	945	928	4.26
31	A	906	889	1.05
32	A	853	837	0.04
33	A	845	829	5.14
34	A	696	683	1.19
35	A	639	627	2.39
36	A	519	509	0.95
37	A	454	446	0.11
38	A	410	402	0.89
39	A	280	274	1.11
40	A	263	258	0.27
41	A	243	238	0.31
42	A	100	98	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-2.247	0.128	0.206
H2	-2.176	0.001	1.301
H3	-2.832	1.042	-0.006
H4	-2.811	-0.731	-0.197
S5	0.116	-1.283	-0.069
C6	1.654	-0.362	0.287
H7	2.503	-0.843	-0.228
H8	1.852	-0.386	1.373
C9	-0.872	0.232	-0.399
H10	-0.954	0.345	-1.497
C11	1.405	1.055	-0.190
H12	1.538	1.107	-1.287
H13	2.118	1.764	0.267
C14	-0.034	1.364	0.157
H15	-0.373	2.338	-0.242
H16	-0.158	1.392	1.259

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1043	1.1054	1.1030	2.7664	3.9331	4.8675	4.2926	1.5061	2.1498	3.7892	4.1856	4.6629	2.5361	2.9326	2.6587
H2	1.1043		1.7944	1.7837	2.9635	3.9793	4.9941	4.0471	2.1547	3.0728	4.0202	4.6604	4.7565	2.7852	3.3307	2.4510
H3	1.1054	1.7944		1.7825	3.7551	4.7097	5.6619	5.0866	2.1565	2.4973	4.2412	4.5544	5.0103	2.8215	2.7897	2.9781
H4	1.1030	1.7837	1.7825		2.9813	4.5062	5.3145	4.9315	2.1739	2.5088	4.5784	4.8453	5.5440	3.4964	3.9193	3.6955
S5	2.7664	2.9635	3.7551	2.9813		1.8279	2.4319	2.4283	1.8391	2.4157	2.6729	3.0367	3.6621	2.6616	3.6587	2.9989
C6	3.9331	3.9793	4.7097	4.5062	1.8279		1.1024	1.1044	2.6842	3.2379	1.5156	2.1564	2.1766	2.4179	3.4178	2.7028
H7	4.8675	4.9941	5.6619	5.3145	2.4319	1.1024		1.7873	3.5459	3.8691	2.1926	2.4202	2.6814	3.3842	4.2884	3.7792
H8	4.2926	4.0471	5.0866	4.9315	2.4283	1.1044	1.7873		3.3073	4.0795	2.1723	3.0669	2.4330	2.8453	3.8701	2.6855
C9	1.5061	2.1547	2.1565	2.1739	1.8391	2.6842	3.5459	3.3073		1.1074	2.4302	2.7136	3.4253	1.5143	2.1700	2.1446
H10	2.1498	3.0728	2.4973	2.5088	2.4157	3.2379	3.8691	4.0795	1.1074		2.7889	2.6143	3.8164	2.1500	2.4264	3.0533
C11	3.7892	4.0202	4.2412	4.5784	2.6729	1.5156	2.1926	2.1723	2.4302	2.7889		1.1065	1.1048	1.5123	2.1937	2.1580
H12	4.1856	4.6604	4.5544	4.8453	3.0367	2.1564	2.4202	3.0669	2.7136	2.6143	1.1065		1.7842	2.1501	2.5022	3.0725
H13	4.6629	4.7565	5.0103	5.5440	3.6621	2.1766	2.6814	2.4330	3.4253	3.8164	1.1048	1.7842		2.1918	2.6068	2.5113
C14	2.5361	2.7852	2.8215	3.4964	2.6616	2.4179	3.3842	2.8453	1.5143	2.1500	1.5123	2.1501	2.1918		1.1058	1.1088
H15	2.9326	3.3307	2.7897	3.9193	3.6587	3.4178	4.2884	3.8701	2.1700	2.4264	2.1937	2.5022	2.6068	1.1058		1.7869
H16	2.6587	2.4510	2.9781	3.6955	2.9989	2.7028	3.7792	2.6855	2.1446	3.0533	2.1580	3.0725	2.5113	1.1088	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.194	C1	C9	H10	109.749
C1	C9	C14	114.210	H2	C1	H3	108.600
H2	C1	H4	107.827	H2	C1	C9	110.324
H3	C1	H4	107.641	H3	C1	C9	110.396
H4	C1	C9	111.934	S5	C6	H7	109.685
S5	C6	H8	109.319	S5	C6	C11	105.768
S5	C9	H10	107.535	S5	C9	C14	104.652
C6	S5	C9	94.104	C6	C11	H12	109.669
C6	C11	H13	111.361	C6	C11	C14	105.984
H7	C6	H8	108.174	H7	C6	C11	112.802
H8	C6	C11	111.043	C9	C14	C11	106.831
C9	C14	H15	110.870	C9	C14	H16	108.703
H10	C9	C14	109.203	C11	C14	H15	112.921
C11	C14	H16	109.882	H12	C11	H13	107.582
H12	C11	C14	109.400	H13	C11	C14	112.826
H15	C14	H16	107.579

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: LSDA/6-31G*

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	C	-0.535
2	H	0.187
3	H	0.175
4	H	0.189
5	S	0.071
6	C	-0.474
7	H	0.203
8	H	0.200
9	C	-0.259
10	H	0.190
11	C	-0.330
12	H	0.179
13	H	0.176
14	C	-0.319
15	H	0.173
16	H	0.172

	x	y	z	Total
	0.395	2.104	0.004	2.141
CHELPG
AIM
ESP

	x	y	z
x	11.530	-0.131	0.250
y	-0.131	10.478	-0.023
z	0.250	-0.023	8.381

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)