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	hartrees
Energy at 0K	-594.773666
Energy at 298.15K	-594.785523
Nuclear repulsion energy	311.588541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3001	25.32
2	A	3141	2998	29.64
3	A	3124	2982	33.51
4	A	3115	2973	41.50
5	A	3104	2962	31.29
6	A	3084	2944	31.27
7	A	3069	2929	11.88
8	A	3064	2924	27.40
9	A	3054	2915	52.69
10	A	3051	2912	7.91
11	A	1522	1453	2.71
12	A	1519	1450	6.68
13	A	1508	1439	7.53
14	A	1501	1433	6.28
15	A	1496	1428	4.59
16	A	1428	1362	6.13
17	A	1396	1332	1.31
18	A	1372	1310	0.61
19	A	1333	1272	0.43
20	A	1321	1260	5.35
21	A	1305	1245	27.43
22	A	1255	1198	5.41
23	A	1218	1162	7.80
24	A	1175	1122	0.82
25	A	1125	1074	0.41
26	A	1093	1043	3.88
27	A	1053	1005	0.68
28	A	1051	1003	4.96
29	A	983	939	2.63
30	A	967	923	2.14
31	A	917	875	1.05
32	A	876	836	3.04
33	A	861	822	2.27
34	A	702	670	1.95
35	A	646	616	3.34
36	A	531	507	0.88
37	A	464	443	0.07
38	A	415	396	0.87
39	A	287	274	0.89
40	A	259	248	0.10
41	A	244	233	0.23
42	A	93	89	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.265	0.128	0.207
H2	-2.211	0.009	1.291
H3	-2.842	1.031	-0.014
H4	-2.818	-0.722	-0.197
S5	0.117	-1.290	-0.067
C6	1.665	-0.369	0.280
H7	2.492	-0.842	-0.248
H8	1.872	-0.410	1.351
C9	-0.877	0.231	-0.396
H10	-0.959	0.331	-1.482
C11	1.417	1.063	-0.181
H12	1.571	1.135	-1.261
H13	2.112	1.758	0.297
C14	-0.035	1.377	0.151
H15	-0.359	2.333	-0.271
H16	-0.165	1.435	1.237

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0919	1.0941	1.0916	2.7861	3.9622	4.8766	4.3259	1.5168	2.1448	3.8184	4.2292	4.6718	2.5569	2.9532	2.6795
H2	1.0919		1.7736	1.7652	2.9919	4.0234	5.0213	4.1047	2.1621	3.0597	4.0541	4.6996	4.7683	2.8120	3.3567	2.4944
H3	1.0941	1.7736		1.7629	3.7617	4.7291	5.6588	5.1152	2.1563	2.4887	4.2626	4.5878	5.0173	2.8339	2.8155	2.9829
H4	1.0916	1.7652	1.7629		2.9927	4.5222	5.3118	4.9485	2.1712	2.4935	4.5956	4.8833	5.5409	3.5035	3.9223	3.7077
S5	2.7861	2.9919	3.7617	2.9927		1.8338	2.4234	2.4209	1.8464	2.4062	2.6898	3.0689	3.6606	2.6798	3.6596	3.0334
C6	3.9622	4.0234	4.7291	4.5222	1.8338		1.0897	1.0912	2.6982	3.2379	1.5246	2.1558	2.1738	2.4401	3.4209	2.7418
H7	4.8766	5.0213	5.6588	5.3118	2.4234	1.0897		1.7691	3.5391	3.8484	2.1884	2.4045	2.6837	3.3864	4.2675	3.8013
H8	4.3259	4.1047	5.1152	4.9485	2.4209	1.0912	1.7691		3.3198	4.0733	2.1733	3.0500	2.4229	2.8755	3.8901	2.7503
C9	1.5168	2.1621	2.1563	2.1712	1.8464	2.6982	3.5391	3.3198		1.0938	2.4497	2.7496	3.4279	1.5244	2.1690	2.1508
H10	2.1448	3.0597	2.4887	2.4935	2.4062	3.2379	3.8484	4.0733	1.0938		2.8062	2.6641	3.8257	2.1486	2.4159	3.0406
C11	3.8184	4.0541	4.2626	4.5956	2.6898	1.5246	2.1884	2.1733	2.4497	2.8062		1.0942	1.0934	1.5215	2.1853	2.1564
H12	4.2292	4.6996	4.5878	4.8833	3.0689	2.1558	2.4045	3.0500	2.7496	2.6641	1.0942		1.7637	2.1523	2.4788	3.0574
H13	4.6718	4.7683	5.0173	5.5409	3.6606	2.1738	2.6837	2.4229	3.4279	3.8257	1.0934	1.7637		2.1852	2.6001	2.4846
C14	2.5569	2.8120	2.8339	3.5035	2.6798	2.4401	3.3864	2.8755	1.5244	2.1486	1.5215	2.1523	2.1852		1.0941	1.0956
H15	2.9532	3.3567	2.8155	3.9223	3.6596	3.4209	4.2675	3.8901	2.1690	2.4159	2.1853	2.4788	2.6001	1.0941		1.7659
H16	2.6795	2.4944	2.9829	3.7077	3.0334	2.7418	3.8013	2.7503	2.1508	3.0406	2.1564	3.0574	2.4846	1.0956	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.497	C1	C9	H10	109.418
C1	C9	C14	114.442	H2	C1	H3	108.453
H2	C1	H4	107.884	H2	C1	C9	110.899
H3	C1	H4	107.521	H3	C1	C9	110.302
H4	C1	C9	111.652	S5	C6	H7	109.324
S5	C6	H8	109.065	S5	C6	C11	106.068
S5	C9	H10	107.054	S5	C9	C14	104.909
C6	S5	C9	94.307	C6	C11	H12	109.722
C6	C11	H13	111.194	C6	C11	C14	106.460
H7	C6	H8	108.420	H7	C6	C11	112.603
H8	C6	C11	111.287	C9	C14	C11	107.081
C9	C14	H15	110.782	C9	C14	H16	109.261
H10	C9	C14	109.199	C11	C14	H15	112.303
C11	C14	H16	109.901	H12	C11	H13	107.464
H12	C11	C14	109.658	H13	C11	C14	112.341
H15	C14	H16	107.497

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

using model chemistry: mPW1PW91/6-311G*

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	-0.634
2	H	0.235
3	H	0.222
4	H	0.237
5	S	0.114
6	C	-0.577
7	H	0.255
8	H	0.253
9	C	-0.405
10	H	0.252
11	C	-0.456
12	H	0.234
13	H	0.232
14	C	-0.425
15	H	0.231
16	H	0.231

	x	y	z	Total
	0.390	2.143	0.006	2.178
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>	203.164
(<r²>)^1/2	14.254

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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