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	hartrees
Energy at 0K	-592.625408
Energy at 298.15K	-592.637148
Nuclear repulsion energy	316.501789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3018	11.79
2	A	3061	3012	4.82
3	A	3059	3010	14.77
4	A	3052	3003	5.49
5	A	3034	2985	14.42
6	A	2995	2947	24.90
7	A	2992	2944	21.15
8	A	2982	2934	23.10
9	A	2976	2928	10.01
10	A	2972	2924	7.52
11	A	1436	1413	6.27
12	A	1424	1402	1.42
13	A	1407	1384	7.89
14	A	1401	1378	4.19
15	A	1390	1368	7.25
16	A	1343	1321	17.50
17	A	1309	1288	5.09
18	A	1280	1260	1.72
19	A	1262	1242	1.90
20	A	1233	1214	3.86
21	A	1199	1179	3.80
22	A	1179	1161	12.62
23	A	1140	1121	1.17
24	A	1079	1061	0.13
25	A	1037	1020	0.68
26	A	1030	1013	1.18
27	A	1006	989	1.00
28	A	982	966	2.21
29	A	937	922	0.69
30	A	922	907	0.01
31	A	868	855	2.48
32	A	836	822	1.05
33	A	810	797	0.84
34	A	723	711	4.98
35	A	694	683	1.23
36	A	602	593	2.27
37	A	488	480	0.12
38	A	369	363	0.21
39	A	337	332	0.10
40	A	244	240	0.07
41	A	185	182	0.28
42	A	121	119	2.66

Atom	x (Å)	y (Å)	z (Å)
S1	-1.434	-0.428	-0.264
C2	1.800	-0.318	-0.842
H3	1.062	-0.268	-1.662
H4	2.552	0.472	-1.004
H5	2.309	-1.292	-0.919
C6	-0.032	-1.146	0.648
H7	0.204	-2.133	0.217
H8	-0.311	-1.284	1.705
C9	1.113	-0.163	0.497
H10	1.846	-0.326	1.309
C11	-0.704	1.238	-0.313
H12	-1.466	1.979	-0.028
H13	-0.374	1.462	-1.342
C14	0.465	1.203	0.647
H15	0.098	1.324	1.682
H16	1.177	2.022	0.444

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.2872	2.8656	4.1531	3.8970	1.8205	2.4138	2.4232	2.6719	3.6394	1.8192	2.4187	2.4203	2.6640	3.0337	3.6502
C2	3.2872		1.1045	1.1027	1.1023	2.5020	2.6390	3.4465	1.5121	2.1517	2.9949	4.0747	2.8541	2.5121	3.4584	2.7415
H3	2.8656	1.1045		1.7892	1.7765	2.7024	2.7835	3.7759	2.1619	3.0738	2.6844	3.7562	2.2713	2.8022	3.8270	3.1134
H4	4.1531	1.1027	1.7892		1.7833	3.4676	3.7138	4.3154	2.1737	2.5471	3.4157	4.4009	3.1078	2.7596	3.7366	2.5276
H5	3.8970	1.1023	1.7765	1.7833		2.8203	2.5351	3.7085	2.1700	2.4729	3.9809	5.0740	3.8686	3.4755	4.3010	3.7583
C6	1.8205	2.5020	2.7024	3.4676	2.8203		1.1023	1.1027	1.5171	2.1535	2.6572	3.5050	3.2988	2.4014	2.6814	3.3977
H7	2.4138	2.6390	2.7835	3.7138	2.5351	1.1023		1.7896	2.1879	2.6749	3.5318	4.4459	3.9618	3.3741	3.7564	4.2741
H8	2.4232	3.4465	3.7759	4.3154	3.7085	1.1027	1.7896		2.1787	2.3933	3.2539	3.8714	4.1026	2.8118	2.6397	3.8389
C9	2.6719	1.5121	2.1619	2.1737	2.1700	1.5171	2.1879	2.1787		1.1062	2.4336	3.3940	2.8699	1.5195	2.1557	2.1869
H10	3.6394	2.1517	3.0738	2.5471	2.4729	2.1535	2.6749	2.3933	1.1062		3.4032	4.2512	3.8933	2.1639	2.4321	2.5903
C11	1.8192	2.9949	2.6844	3.4157	3.9809	2.6572	3.5318	3.2539	2.4336	3.4032		1.1005	1.1034	1.5137	2.1524	2.1747
H12	2.4187	4.0747	3.7562	4.4009	5.0740	3.5050	4.4459	3.8714	3.3940	4.2512	1.1005		1.7845	2.1883	2.4088	2.6856
H13	2.4203	2.8541	2.2713	3.1078	3.8686	3.2988	3.9618	4.1026	2.8699	3.8933	1.1034	1.7845		2.1746	3.0640	2.4313
C14	2.6640	2.5121	2.8022	2.7596	3.4755	2.4014	3.3741	2.8118	1.5195	2.1639	1.5137	2.1883	2.1746		1.1047	1.1044
H15	3.0337	3.4584	3.8270	3.7366	4.3010	2.6814	3.7564	2.6397	2.1557	2.4321	2.1524	2.4088	3.0640	1.1047		1.7848
H16	3.6502	2.7415	3.1134	2.5276	3.7583	3.3977	4.2741	3.8389	2.1869	2.5903	2.1747	2.6856	2.4313	1.1044	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.854	S1	C6	H8	109.522
S1	C6	C9	106.008	S1	C11	H12	109.396
S1	C11	H13	109.362	S1	C11	C14	105.762
C2	C9	C6	111.374	C2	C9	H10	109.555
C2	C9	C14	111.918	H3	C2	H4	108.310
H3	C2	H5	107.223	H3	C2	C9	110.457
H4	C2	H5	107.950	H4	C2	C9	111.508
H5	C2	C9	111.234	C6	S1	C11	93.783
C6	C9	H10	109.351	C6	C9	C14	104.529
H7	C6	H8	108.504	H7	C6	C9	112.322
H8	C6	C9	111.560	C9	C14	C11	106.708
C9	C14	H15	109.448	C9	C14	H16	111.934
H10	C9	C14	110.002	C11	C14	H15	109.586
C11	C14	H16	111.365	H12	C11	H13	108.130
H12	C11	C14	112.711	H13	C11	C14	111.423
H15	C14	H16	107.785

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

using model chemistry: LSDA/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	-0.194
2	C	-0.490
3	H	0.169
4	H	0.144
5	H	0.149
6	C	-0.251
7	H	0.154
8	H	0.154
9	C	-0.011
10	H	0.109
11	C	-0.255
12	H	0.161
13	H	0.155
14	C	-0.267
15	H	0.140
16	H	0.133

	x	y	z	Total
	1.888	0.777	0.718	2.164
CHELPG
AIM
ESP

	x	y	z
x	11.173	0.064	0.219
y	0.064	10.633	-0.165
z	0.219	-0.165	9.292

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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