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	hartrees
Energy at 0K	-206.628028
Energy at 298.15K	-206.639806
Nuclear repulsion energy	224.839843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3048	33.80
2	A	3164	3041	19.42
3	A	3136	3014	46.17
4	A	3124	3003	49.21
5	A	3112	2991	31.94
6	A	3099	2979	6.69
7	A	3095	2975	63.53
8	A	3059	2940	51.62
9	A	3042	2924	17.61
10	A	3039	2921	27.30
11	A	1532	1473	9.63
12	A	1524	1465	3.21
13	A	1515	1456	9.75
14	A	1506	1447	3.54
15	A	1503	1444	9.54
16	A	1438	1383	17.49
17	A	1382	1328	2.48
18	A	1358	1306	9.57
19	A	1332	1280	1.58
20	A	1312	1261	8.96
21	A	1271	1221	11.84
22	A	1247	1198	4.21
23	A	1193	1146	4.56
24	A	1152	1107	0.08
25	A	1098	1055	0.95
26	A	1074	1032	1.39
27	A	1059	1018	1.21
28	A	1011	971	4.13
29	A	975	937	0.36
30	A	942	905	1.50
31	A	911	875	5.50
32	A	864	831	2.09
33	A	797	766	3.59
34	A	702	675	7.01
35	A	647	622	4.00
36	A	584	561	0.78
37	A	486	467	0.25
38	A	378	363	0.30
39	A	353	339	0.39
40	A	226	217	0.07
41	A	193	186	0.35
42	A	108	104	2.27

Atom	x (Å)	y (Å)	z (Å)
S1	1.455	1.154	-0.617
C2	-1.690	-0.338	-0.703
H3	-1.120	-0.258	-1.637
H4	-2.096	-1.356	-0.633
H5	-2.538	0.357	-0.771
C6	-0.148	1.386	0.401
H7	-0.783	2.105	-0.126
H8	0.130	1.790	1.379
C9	-0.808	-0.009	0.521
H10	-1.439	-0.023	1.422
C11	1.414	-0.743	-0.389
H12	2.413	-1.073	-0.095
H13	1.147	-1.197	-1.348
C14	0.357	-1.019	0.700
H15	0.811	-0.879	1.691
H16	-0.004	-2.054	0.640

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4820	3.1081	4.3484	4.0744	1.9127	2.4801	2.4787	2.7868	3.7310	1.9110	2.4799	2.4810	2.7680	3.1425	3.7421
C2	3.4820		1.0970	1.0981	1.0980	2.5633	2.6687	3.4893	1.5449	2.1633	3.1464	4.2133	3.0342	2.5740	3.5044	2.7558
H3	3.1081	1.0970		1.7794	1.7717	2.7927	2.8245	3.8534	2.1944	3.0845	2.8652	3.9398	2.4706	2.8670	3.8967	3.1070
H4	4.3484	1.0981	1.7794		1.7740	3.5189	3.7357	4.3469	2.1924	2.5357	3.5717	4.5505	3.3253	2.8122	3.7520	2.5465
H5	4.0744	1.0980	1.7717	1.7740		2.8540	2.5596	3.7141	2.1904	2.4825	4.1198	5.1978	4.0408	3.5268	4.3363	3.7717
C6	1.9127	2.5633	2.7927	3.5189	2.8540		1.0936	1.0941	1.5478	2.1676	2.7564	3.5853	3.3777	2.4759	2.7778	3.4522
H7	2.4801	2.6687	2.8245	3.7357	2.5596	1.0936		1.7881	2.2101	2.7121	3.6059	4.5069	4.0148	3.4259	3.8395	4.3000
H8	2.4787	3.4893	3.8534	4.3469	3.7141	1.0941	1.7881		2.2019	2.3980	3.3450	3.9473	4.1701	2.8982	2.7716	3.9167
C9	2.7868	1.5449	2.1944	2.1924	2.1904	1.5478	2.2101	2.2019		1.1005	2.5108	3.4480	2.9542	1.5522	2.1784	2.2011
H10	3.7310	2.1633	3.0845	2.5357	2.4825	2.1676	2.7121	2.3980	1.1005		3.4556	4.2719	3.9676	2.1770	2.4223	2.6071
C11	1.9110	3.1464	2.8652	3.5717	4.1198	2.7564	3.6059	3.3450	2.5108	3.4556		1.0928	1.0935	1.5428	2.1702	2.1889
H12	2.4799	4.2133	3.9398	4.5505	5.1978	3.5853	4.5069	3.9473	3.4480	4.2719	1.0928		1.7852	2.2057	2.4077	2.7112
H13	2.4810	3.0342	2.4706	3.3253	4.0408	3.3777	4.0148	4.1701	2.9542	3.9676	1.0935	1.7852		2.2023	3.0737	2.4521
C14	2.7680	2.5740	2.8670	2.8122	3.5268	2.4759	3.4259	2.8982	1.5522	2.1770	1.5428	2.2057	2.2023		1.0986	1.0984
H15	3.1425	3.5044	3.8967	3.7520	4.3363	2.7778	3.8395	2.7716	2.1784	2.4223	2.1702	2.4077	3.0737	1.0986		1.7749
H16	3.7421	2.7558	3.1070	2.5465	3.7717	3.4522	4.3000	3.9167	2.2011	2.6071	2.1889	2.7112	2.4521	1.0984	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.053	S1	C6	H8	107.926
S1	C6	C9	106.802	S1	C11	H12	108.189
S1	C11	H13	108.235	S1	C11	C14	106.043
C2	C9	C6	111.954	C2	C9	H10	108.552
C2	C9	C14	112.422	H3	C2	H4	108.318
H3	C2	H5	107.639	H3	C2	C9	111.197
H4	C2	H5	107.763	H4	C2	C9	110.966
H5	C2	C9	110.815	C6	S1	C11	92.251
C6	C9	H10	108.684	C6	C9	C14	106.008
H7	C6	H8	109.641	H7	C6	C9	112.452
H8	C6	C9	111.759	C9	C14	C11	108.434
C9	C14	H15	109.334	C9	C14	H16	111.132
H10	C9	C14	109.124	C11	C14	H15	109.332
C11	C14	H16	110.813	H12	C11	H13	109.476
H12	C11	C14	112.498	H13	C11	C14	112.185
H15	C14	H16	107.772

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

using model chemistry: B3LYP/LANL2DZ

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	0.143
2	C	-0.673
3	H	0.226
4	H	0.197
5	H	0.201
6	C	-0.667
7	H	0.236
8	H	0.245
9	C	-0.003
10	H	0.199
11	C	-0.663
12	H	0.243
13	H	0.246
14	C	-0.333
15	H	0.198
16	H	0.204

	x	y	z	Total
	-1.619	-1.561	1.178	2.539
CHELPG
AIM
ESP

	x	y	z
x	10.162	-0.139	-1.027
y	-0.139	10.377	-0.165
z	-1.027	-0.165	8.205

<r²>	169.251
(<r²>)^1/2	13.010

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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