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	hartrees
Energy at 0K	-591.265951
Energy at 298.15K	-591.277606
Nuclear repulsion energy	304.930238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3071	10.98
2	A	3072	3044	24.62
3	A	3051	3024	30.42
4	A	3048	3021	13.61
5	A	3039	3011	9.16
6	A	3029	3001	14.85
7	A	3019	2991	3.19
8	A	2994	2967	17.12
9	A	2984	2956	23.83
10	A	2976	2949	16.21
11	A	1516	1503	10.01
12	A	1504	1490	7.63
13	A	1496	1483	0.85
14	A	1487	1473	10.64
15	A	1482	1468	4.06
16	A	1412	1399	10.03
17	A	1352	1340	2.50
18	A	1345	1332	0.87
19	A	1313	1301	2.45
20	A	1274	1263	16.53
21	A	1263	1252	8.23
22	A	1217	1206	5.87
23	A	1177	1166	12.61
24	A	1127	1117	0.76
25	A	1086	1076	0.19
26	A	1069	1060	2.54
27	A	1028	1019	6.77
28	A	1003	994	1.91
29	A	969	960	5.27
30	A	938	929	5.03
31	A	885	876	1.37
32	A	849	842	1.60
33	A	829	821	4.67
34	A	632	626	3.60
35	A	589	583	4.59
36	A	514	510	1.32
37	A	443	439	0.16
38	A	397	394	1.05
39	A	281	278	1.76
40	A	260	258	0.28
41	A	237	235	0.20
42	A	94	93	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.290	0.142	0.227
H2	-2.186	0.011	1.318
H3	-2.878	1.058	0.026
H4	-2.847	-0.720	-0.177
S5	0.116	-1.345	-0.076
C6	1.711	-0.342	0.309
H7	2.553	-0.828	-0.205
H8	1.865	-0.360	1.399
C9	-0.905	0.258	-0.419
H10	-0.983	0.350	-1.516
C11	1.432	1.087	-0.200
H12	1.564	1.124	-1.297
H13	2.127	1.809	0.267
C14	-0.040	1.400	0.152
H15	-0.365	2.371	-0.266
H16	-0.161	1.427	1.252

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1034	1.1065	1.1034	2.8449	4.0309	4.9578	4.3460	1.5329	2.1883	3.8641	4.2592	4.7212	2.5792	2.9861	2.6895
H2	1.1034		1.8009	1.7909	3.0136	4.0406	5.0476	4.0683	2.1723	3.0968	4.0684	4.7049	4.7892	2.8096	3.3752	2.4715
H3	1.1065	1.8009		1.7897	3.8403	4.8059	5.7532	5.1371	2.1749	2.5428	4.3162	4.6352	5.0667	2.8615	2.8503	3.0036
H4	1.1034	1.7909	1.7897		3.0304	4.5995	5.4009	4.9816	2.1882	2.5321	4.6455	4.9106	5.5978	3.5336	3.9653	3.7239
S5	2.8449	3.0136	3.8403	3.0304		1.9225	2.4938	2.4903	1.9313	2.4811	2.7678	3.1113	3.7556	2.7588	3.7514	3.0855
C6	4.0309	4.0406	4.8059	4.5995	1.9225		1.0998	1.1009	2.7808	3.3271	1.5426	2.1794	2.1912	2.4749	3.4641	2.7422
H7	4.9578	5.0476	5.7532	5.4009	2.4938	1.0998		1.8076	3.6303	3.9508	2.2186	2.4448	2.7123	3.4369	4.3298	3.8170
H8	4.3460	4.0683	5.1371	4.9816	2.4903	1.1009	1.8076		3.3704	4.1370	2.1999	3.0922	2.4611	2.8780	3.8993	2.7052
C9	1.5329	2.1723	2.1749	2.1882	1.9313	2.7808	3.6303	3.3704		1.1033	2.4895	2.7597	3.4739	1.5424	2.1859	2.1705
H10	2.1883	3.0968	2.5428	2.5321	2.4811	3.3271	3.9508	4.1370	1.1033		2.8478	2.6715	3.8704	2.1849	2.4548	3.0813
C11	3.8641	4.0684	4.3162	4.6455	2.7678	1.5426	2.2186	2.1999	2.4895	2.8478		1.1053	1.1051	1.5455	2.2096	2.1818
H12	4.2592	4.7049	4.6352	4.9106	3.1113	2.1794	2.4448	3.0922	2.7597	2.6715	1.1053		1.7974	2.1788	2.5175	3.0922
H13	4.7212	4.7892	5.0667	5.5978	3.7556	2.1912	2.7123	2.4611	3.4739	3.8704	1.1051	1.7974		2.2080	2.6096	2.5200
C14	2.5792	2.8096	2.8615	3.5336	2.7588	2.4749	3.4369	2.8780	1.5424	2.1849	1.5455	2.1788	2.2080		1.1057	1.1068
H15	2.9861	3.3752	2.8503	3.9653	3.7514	3.4641	4.3298	3.8993	2.1859	2.4548	2.2096	2.5175	2.6096	1.1057		1.7993
H16	2.6895	2.4715	3.0036	3.7239	3.0855	2.7422	3.8170	2.7052	2.1705	3.0813	2.1818	3.0922	2.5200	1.1068	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	109.885	C1	C9	H10	111.165
C1	C9	C14	114.002	H2	C1	H3	109.155
H2	C1	H4	108.497	H2	C1	C9	109.900
H3	C1	H4	108.165	H3	C1	C9	109.919
H4	C1	C9	111.156	S5	C6	H7	108.094
S5	C6	H8	107.796	S5	C6	C11	105.501
S5	C9	H10	106.477	S5	C9	C14	104.605
C6	S5	C9	92.372	C6	C11	H12	109.684
C6	C11	H13	110.617	C6	C11	C14	106.532
H7	C6	H8	110.440	H7	C6	C11	113.134
H8	C6	C11	111.560	C9	C14	C11	107.455
C9	C14	H15	110.181	C9	C14	H16	108.922
H10	C9	C14	110.245	C11	C14	H15	111.828
C11	C14	H16	109.583	H12	C11	H13	108.804
H12	C11	C14	109.436	H13	C11	C14	111.737
H15	C14	H16	108.826

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

using model chemistry: PBEPBE/3-21G

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	-0.576
2	H	0.219
3	H	0.207
4	H	0.218
5	S	0.219
6	C	-0.627
7	H	0.242
8	H	0.239
9	C	-0.463
10	H	0.241
11	C	-0.410
12	H	0.222
13	H	0.218
14	C	-0.381
15	H	0.216
16	H	0.217

	x	y	z	Total
	0.334	2.410	0.053	2.434
CHELPG
AIM
ESP

	x	y	z
x	11.198	-0.129	0.377
y	-0.129	10.145	-0.033
z	0.377	-0.033	7.594

<r²>	209.878
(<r²>)^1/2	14.487

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

using model chemistry: PBEPBE/3-21G

States and conformations

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