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	hartrees
Energy at 0K	-592.529706
Energy at 298.15K	-592.541433
Nuclear repulsion energy	308.605025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3040	9.03
2	A	3090	3027	14.57
3	A	3070	3008	18.81
4	A	3052	2990	28.53
5	A	3041	2979	17.69
6	A	3028	2967	18.04
7	A	3009	2948	7.49
8	A	2989	2928	19.68
9	A	2980	2920	24.78
10	A	2971	2911	14.14
11	A	1476	1446	16.52
12	A	1473	1443	0.56
13	A	1465	1435	12.80
14	A	1461	1432	14.37
15	A	1455	1425	4.17
16	A	1394	1366	17.43
17	A	1352	1325	2.96
18	A	1335	1308	0.52
19	A	1303	1276	3.92
20	A	1270	1244	5.44
21	A	1258	1232	17.56
22	A	1217	1192	5.18
23	A	1186	1162	10.89
24	A	1162	1139	0.04
25	A	1115	1092	0.83
26	A	1074	1052	0.18
27	A	1053	1031	5.90
28	A	1027	1006	4.97
29	A	967	948	7.86
30	A	963	944	2.03
31	A	913	894	1.61
32	A	865	848	0.78
33	A	852	835	5.84
34	A	660	646	2.41
35	A	601	589	4.32
36	A	523	512	1.21
37	A	448	439	0.27
38	A	410	402	1.24
39	A	281	275	2.03
40	A	264	259	0.32
41	A	237	232	0.23
42	A	98	96	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.263	0.129	0.217
H2	-2.175	-0.003	1.311
H3	-2.855	1.042	0.019
H4	-2.827	-0.731	-0.183
S5	0.128	-1.325	-0.073
C6	1.689	-0.328	0.299
H7	2.539	-0.804	-0.213
H8	1.861	-0.351	1.388
C9	-0.897	0.247	-0.406
H10	-0.973	0.335	-1.506
C11	1.402	1.079	-0.193
H12	1.540	1.128	-1.291
H13	2.098	1.808	0.262
C14	-0.048	1.377	0.148
H15	-0.386	2.349	-0.259
H16	-0.177	1.412	1.250

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1047	1.1064	1.1030	2.8141	3.9794	4.9115	4.3144	1.5063	2.1626	3.8089	4.2114	4.6733	2.5435	2.9461	2.6582
H2	1.1047		1.7953	1.7849	2.9947	4.0075	5.0189	4.0522	2.1544	3.0808	4.0286	4.6741	4.7576	2.7892	3.3459	2.4493
H3	1.1064	1.7953		1.7848	3.8101	4.7548	5.7069	5.1053	2.1564	2.5241	4.2633	4.5871	5.0179	2.8303	2.8077	2.9710
H4	1.1030	1.7849	1.7848		3.0163	4.5590	5.3666	4.9588	2.1745	2.5141	4.5998	4.8729	5.5580	3.5031	3.9302	3.6968
S5	2.8141	2.9947	3.8101	3.0163		1.8887	2.4706	2.4667	1.9058	2.4538	2.7232	3.0809	3.7155	2.7165	3.7144	3.0549
C6	3.9794	4.0075	4.7548	4.5590	1.8887		1.1009	1.1028	2.7409	3.2833	1.5176	2.1609	2.1749	2.4384	3.4324	2.7224
H7	4.9115	5.0189	5.7069	5.3666	2.4706	1.1009		1.7963	3.5986	3.9121	2.1998	2.4280	2.6913	3.4032	4.3014	3.7983
H8	4.3144	4.0522	5.1053	4.9588	2.4667	1.1028	1.7963		3.3439	4.1080	2.1806	3.0770	2.4463	2.8581	3.8797	2.6983
C9	1.5063	2.1544	2.1564	2.1745	1.9058	2.7409	3.5986	3.3439		1.1063	2.4544	2.7381	3.4425	1.5180	2.1685	2.1486
H10	2.1626	3.0808	2.5241	2.5141	2.4538	3.2833	3.9121	4.1080	1.1063		2.8137	2.6432	3.8370	2.1623	2.4404	3.0637
C11	3.8089	4.0286	4.2633	4.5998	2.7232	1.5176	2.1998	2.1806	2.4544	2.8137		1.1076	1.1057	1.5194	2.1944	2.1648
H12	4.2114	4.6741	4.5871	4.8729	3.0809	2.1609	2.4280	3.0770	2.7381	2.6432	1.1076		1.7852	2.1572	2.5030	3.0794
H13	4.6733	4.7576	5.0179	5.5580	3.7155	2.1749	2.6913	2.4463	3.4425	3.8370	1.1057	1.7852		2.1916	2.5948	2.5109
C14	2.5435	2.7892	2.8303	3.5031	2.7165	2.4384	3.4032	2.8581	1.5180	2.1623	1.5194	2.1572	2.1916		1.1067	1.1098
H15	2.9461	3.3459	2.8077	3.9302	3.7144	3.4324	4.3014	3.8797	2.1685	2.4404	2.1944	2.5030	2.5948	1.1067		1.7881
H16	2.6582	2.4493	2.9710	3.6968	3.0549	2.7224	3.7983	2.6983	2.1486	3.0637	2.1648	3.0794	2.5109	1.1098	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.573	C1	C9	H10	110.810
C1	C9	C14	114.498	H2	C1	H3	108.567
H2	C1	H4	107.892	H2	C1	C9	110.250
H3	C1	H4	107.761	H3	C1	C9	110.303
H4	C1	C9	111.956	S5	C6	H7	108.575
S5	C6	H8	108.203	S5	C6	C11	105.636
S5	C9	H10	106.039	S5	C9	C14	104.443
C6	S5	C9	92.494	C6	C11	H12	109.817
C6	C11	H13	111.031	C6	C11	C14	106.811
H7	C6	H8	109.206	H7	C6	C11	113.339
H8	C6	C11	111.666	C9	C14	C11	107.812
C9	C14	H15	110.440	C9	C14	H16	108.707
H10	C9	C14	109.975	C11	C14	H15	112.410
C11	C14	H16	109.864	H12	C11	H13	107.530
H12	C11	C14	109.404	H13	C11	C14	112.243
H15	C14	H16	107.558

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

using model chemistry: LSDA/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	0.181
3	H	0.168
4	H	0.182
5	S	0.184
6	C	-0.548
7	H	0.203
8	H	0.201
9	C	-0.375
10	H	0.196
11	C	-0.308
12	H	0.177
13	H	0.173
14	C	-0.292
15	H	0.171
16	H	0.171

	x	y	z	Total
	0.368	2.433	0.022	2.461
CHELPG
AIM
ESP

	x	y	z
x	11.483	-0.160	0.307
y	-0.160	10.532	-0.014
z	0.307	-0.014	8.215

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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