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	hartrees
Energy at 0K	-43.084125
Energy at 298.15K	-43.096224
Nuclear repulsion energy	133.780187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3018	53.28
2	A	3310	2983	124.85
3	A	3290	2965	103.01
4	A	3284	2960	73.06
5	A	3278	2955	21.09
6	A	3270	2947	40.44
7	A	3261	2940	10.28
8	A	3229	2910	62.13
9	A	3214	2897	74.43
10	A	3204	2888	48.57
11	A	1643	1481	0.82
12	A	1634	1473	9.22
13	A	1630	1469	6.76
14	A	1627	1466	5.11
15	A	1625	1464	3.78
16	A	1561	1407	4.00
17	A	1514	1364	1.46
18	A	1492	1345	2.89
19	A	1457	1313	1.01
20	A	1433	1292	11.68
21	A	1407	1268	45.57
22	A	1349	1216	6.93
23	A	1317	1187	6.11
24	A	1267	1142	0.82
25	A	1210	1091	0.50
26	A	1171	1055	3.86
27	A	1137	1025	9.28
28	A	1119	1009	1.42
29	A	1069	963	3.36
30	A	1039	936	6.98
31	A	958	864	2.13
32	A	942	849	3.00
33	A	911	821	4.09
34	A	712	642	7.06
35	A	652	587	10.19
36	A	565	509	0.76
37	A	489	441	0.05
38	A	434	391	0.84
39	A	300	270	1.42
40	A	259	233	0.31
41	A	244	220	0.16
42	A	96	86	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.278	0.049	0.198
H2	2.218	0.194	1.276
H3	2.827	-0.874	0.001
H4	2.847	0.875	-0.224
S5	-0.119	1.560	-0.124
C6	-1.724	0.635	0.255
H7	-2.531	1.101	-0.298
H8	-1.923	0.720	1.318
C9	0.872	-0.038	-0.422
H10	0.953	-0.150	-1.500
C11	-1.482	-0.834	-0.166
H12	-1.660	-0.944	-1.235
H13	-2.168	-1.501	0.354
C14	-0.010	-1.169	0.156
H15	0.284	-2.129	-0.268
H16	0.132	-1.225	1.236

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0890	1.0922	1.0888	2.8516	4.0450	4.9476	4.3991	1.5387	2.1632	3.8794	4.3067	4.7107	2.5915	2.9895	2.7028
H2	1.0890		1.7711	1.7638	3.0475	4.0962	5.0849	4.1747	2.1791	3.0700	4.1023	4.7583	4.7917	2.8416	3.3944	2.5237
H3	1.0922	1.7711		1.7642	3.8237	4.8018	5.7187	5.1810	2.1682	2.5084	4.3131	4.6552	5.0469	2.8563	2.8490	2.9855
H4	1.0888	1.7638	1.7642		3.0453	4.6022	5.3830	5.0154	2.1840	2.5032	4.6545	4.9641	5.5793	3.5328	3.9494	3.7304
S5	2.8516	3.0475	3.8237	3.0453		1.8908	2.4615	2.4574	1.9035	2.4424	2.7548	3.1431	3.7140	2.7450	3.7138	3.1093
C6	4.0450	4.0962	4.8018	4.6022	1.8908		1.0837	1.0850	2.7664	3.2954	1.5468	2.1720	2.1836	2.4906	3.4563	2.8047
H7	4.9476	5.0849	5.7187	5.3830	2.4615	1.0837		1.7685	3.5910	3.8916	2.2046	2.4121	2.7066	3.4228	4.2848	3.8542
H8	4.3991	4.1747	5.1810	5.0154	2.4574	1.0850	1.7685		3.3790	4.1191	2.1935	3.0591	2.4334	2.9294	3.9377	2.8309
C9	1.5387	2.1791	2.1682	2.1840	1.9035	2.7664	3.5910	3.3790		1.0863	2.4989	2.8100	3.4625	1.5465	2.1785	2.1698
H10	2.1632	3.0700	2.5084	2.5032	2.4424	3.2954	3.8916	4.1191	1.0863		2.8591	2.7433	3.8728	2.1686	2.4250	3.0514
C11	3.8794	4.1023	4.3131	4.6545	2.7548	1.5468	2.2046	2.1935	2.4989	2.8591		1.0895	1.0889	1.5443	2.1928	2.1732
H12	4.3067	4.7583	4.6552	4.9641	3.1431	2.1720	2.4121	3.0591	2.8100	2.7433	1.0895		1.7590	2.1701	2.4737	3.0650
H13	4.7107	4.7917	5.0469	5.5793	3.7140	2.1836	2.7066	2.4334	3.4625	3.8728	1.0889	1.7590		2.1930	2.6066	2.4782
C14	2.5915	2.8416	2.8563	3.5328	2.7450	2.4906	3.4228	2.9294	1.5465	2.1686	1.5443	2.1701	2.1930		1.0900	1.0906
H15	2.9895	3.3944	2.8490	3.9494	3.7138	3.4563	4.2848	3.9377	2.1785	2.4250	2.1928	2.4737	2.6066	1.0900		1.7609
H16	2.7028	2.5237	2.9855	3.7304	3.1093	2.8047	3.8542	2.8309	2.1698	3.0514	2.1732	3.0650	2.4782	1.0906	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.432	C1	C9	H10	109.789
C1	C9	C14	114.279	H2	C1	H3	108.584
H2	C1	H4	108.165	H2	C1	C9	110.891
H3	C1	H4	107.973	H3	C1	C9	109.838
H4	C1	C9	111.296	S5	C6	H7	108.638
S5	C6	H8	108.270	S5	C6	C11	106.095
S5	C9	H10	106.322	S5	C9	C14	104.963
C6	S5	C9	93.619	C6	C11	H12	109.734
C6	C11	H13	110.681	C6	C11	C14	107.364
H7	C6	H8	109.262	H7	C6	C11	112.693
H8	C6	C11	111.707	C9	C14	C11	107.900
C9	C14	H15	110.237	C9	C14	H16	109.520
H10	C9	C14	109.678	C11	C14	H15	111.531
C11	C14	H16	109.934	H12	C11	H13	107.701
H12	C11	C14	109.754	H13	C11	C14	111.607
H15	C14	H16	107.712

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

using model chemistry: HF/CEP-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	-0.249
2	H	0.114
3	H	0.098
4	H	0.135
5	S	0.067
6	C	-0.469
7	H	0.168
8	H	0.140
9	C	-0.364
10	H	0.147
11	C	-0.077
12	H	0.087
13	H	0.144
14	C	-0.162
15	H	0.125
16	H	0.097

	x	y	z	Total
	-0.460	-2.753	0.111	2.793
CHELPG
AIM
ESP

	x	y	z
x	11.359	-0.153	-0.523
y	-0.153	10.251	0.071
z	-0.523	0.071	7.153

<r²>	160.349
(<r²>)^1/2	12.663

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

using model chemistry: HF/CEP-31G

States and conformations

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