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	hartrees
Energy at 0K	-594.666108
Energy at 298.15K	-594.677925
Nuclear repulsion energy	312.052597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3007	25.34
2	A	3165	3005	15.10
3	A	3151	2992	23.99
4	A	3139	2980	32.32
5	A	3128	2969	26.72
6	A	3104	2947	27.45
7	A	3086	2929	14.45
8	A	3085	2929	23.14
9	A	3075	2919	38.84
10	A	3071	2915	10.34
11	A	1532	1454	1.66
12	A	1527	1449	6.30
13	A	1517	1440	5.43
14	A	1512	1435	4.24
15	A	1507	1430	3.85
16	A	1436	1363	4.12
17	A	1400	1329	1.31
18	A	1376	1307	0.54
19	A	1335	1267	0.26
20	A	1321	1254	5.22
21	A	1303	1237	25.70
22	A	1255	1191	4.66
23	A	1219	1157	6.57
24	A	1178	1118	0.59
25	A	1127	1070	0.24
26	A	1091	1036	2.25
27	A	1059	1005	0.55
28	A	1053	1000	4.19
29	A	984	934	2.82
30	A	970	921	1.98
31	A	921	874	0.92
32	A	875	831	1.84
33	A	865	821	2.33
34	A	711	675	1.82
35	A	652	619	2.92
36	A	525	498	0.65
37	A	459	436	0.09
38	A	410	389	0.69
39	A	283	269	0.97
40	A	258	245	0.17
41	A	242	230	0.21
42	A	96	91	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.263	0.128	0.204
H2	-2.206	0.008	1.289
H3	-2.837	1.034	-0.017
H4	-2.816	-0.722	-0.202
S5	0.117	-1.286	-0.066
C6	1.661	-0.369	0.281
H7	2.493	-0.843	-0.242
H8	1.868	-0.402	1.353
C9	-0.873	0.230	-0.397
H10	-0.955	0.338	-1.483
C11	1.414	1.061	-0.186
H12	1.556	1.124	-1.270
H13	2.116	1.757	0.282
C14	-0.033	1.373	0.158
H15	-0.364	2.332	-0.252
H16	-0.156	1.415	1.246

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0926	1.0945	1.0922	2.7818	3.9565	4.8746	4.3202	1.5175	2.1448	3.8137	4.2129	4.6726	2.5541	2.9452	2.6792
H2	1.0926		1.7761	1.7681	2.9845	4.0142	5.0147	4.0948	2.1601	3.0585	4.0484	4.6843	4.7696	2.8040	3.3422	2.4861
H3	1.0945	1.7761		1.7658	3.7561	4.7209	5.6547	5.1057	2.1553	2.4842	4.2541	4.5683	5.0138	2.8291	2.8029	2.9872
H4	1.0922	1.7681	1.7658		2.9893	4.5165	5.3098	4.9449	2.1714	2.4951	4.5900	4.8639	5.5404	3.5012	3.9171	3.7057
S5	2.7818	2.9845	3.7561	2.9893		1.8294	2.4232	2.4209	1.8405	2.4075	2.6844	3.0545	3.6573	2.6727	3.6551	3.0151
C6	3.9565	4.0142	4.7209	4.5165	1.8294		1.0908	1.0923	2.6911	3.2338	1.5244	2.1554	2.1737	2.4332	3.4179	2.7234
H7	4.8746	5.0147	5.6547	5.3098	2.4232	1.0908		1.7693	3.5363	3.8502	2.1890	2.4093	2.6787	3.3840	4.2712	3.7856
H8	4.3202	4.0948	5.1057	4.9449	2.4209	1.0923	1.7693		3.3127	4.0693	2.1714	3.0506	2.4223	2.8622	3.8770	2.7218
C9	1.5175	2.1601	2.1553	2.1714	1.8405	2.6911	3.5363	3.3127		1.0945	2.4430	2.7320	3.4248	1.5234	2.1687	2.1489
H10	2.1448	3.0585	2.4842	2.4951	2.4075	3.2338	3.8502	4.0693	1.0945		2.7959	2.6399	3.8156	2.1475	2.4169	3.0403
C11	3.8137	4.0484	4.2541	4.5900	2.6844	1.5244	2.1890	2.1714	2.4430	2.7959		1.0945	1.0936	1.5200	2.1867	2.1549
H12	4.2129	4.6843	4.5683	4.8639	3.0545	2.1554	2.4093	3.0506	2.7320	2.6399	1.0945		1.7669	2.1504	2.4858	3.0570
H13	4.6726	4.7696	5.0138	5.5404	3.6573	2.1737	2.6787	2.4223	3.4248	3.8156	1.0936	1.7669		2.1867	2.6009	2.4919
C14	2.5541	2.8040	2.8291	3.5012	2.6727	2.4332	3.3840	2.8622	1.5234	2.1475	1.5200	2.1504	2.1867		1.0944	1.0961
H15	2.9452	3.3422	2.8029	3.9171	3.6551	3.4179	4.2712	3.8770	2.1687	2.4169	2.1867	2.4858	2.6009	1.0944		1.7690
H16	2.6792	2.4861	2.9872	3.7057	3.0151	2.7234	3.7856	2.7218	2.1489	3.0403	2.1549	3.0570	2.4919	1.0961	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.512	C1	C9	H10	109.333
C1	C9	C14	114.263	H2	C1	H3	108.593
H2	C1	H4	108.044	H2	C1	C9	110.648
H3	C1	H4	107.707	H3	C1	C9	110.157
H4	C1	C9	111.584	S5	C6	H7	109.549
S5	C6	H8	109.302	S5	C6	C11	105.978
S5	C9	H10	107.491	S5	C9	C14	104.827
C6	S5	C9	94.327	C6	C11	H12	109.686
C6	C11	H13	111.185	C6	C11	C14	106.114
H7	C6	H8	108.280	H7	C6	C11	112.596
H8	C6	C11	111.085	C9	C14	C11	106.780
C9	C14	H15	110.813	C9	C14	H16	109.151
H10	C9	C14	109.134	C11	C14	H15	112.500
C11	C14	H16	109.849	H12	C11	H13	107.700
H12	C11	C14	109.595	H13	C11	C14	112.549
H15	C14	H16	107.719

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

using model chemistry: B1B95/6-31G*

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	-0.484
2	H	0.176
3	H	0.164
4	H	0.177
5	S	0.087
6	C	-0.465
7	H	0.196
8	H	0.192
9	C	-0.291
10	H	0.188
11	C	-0.316
12	H	0.173
13	H	0.171
14	C	-0.305
15	H	0.169
16	H	0.169

	x	y	z	Total
	0.380	2.096	0.001	2.130
CHELPG
AIM
ESP

	x	y	z
x	11.182	-0.122	0.260
y	-0.122	10.161	-0.032
z	0.260	-0.032	8.121

<r²>	202.031
(<r²>)^1/2	14.214

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

using model chemistry: B1B95/6-31G*

States and conformations

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