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	hartrees
Energy at 0K	-591.751264
Energy at 298.15K	-591.763271
Nuclear repulsion energy	314.198374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3015	14.05
2	A	3149	3007	8.64
3	A	3139	2997	24.42
4	A	3136	2995	28.05
5	A	3133	2992	7.42
6	A	3101	2961	12.92
7	A	3096	2957	37.14
8	A	3087	2947	12.18
9	A	3078	2939	7.71
10	A	3060	2922	15.20
11	A	1570	1500	8.79
12	A	1554	1484	3.12
13	A	1537	1468	7.49
14	A	1529	1460	6.38
15	A	1520	1451	9.83
16	A	1455	1390	19.88
17	A	1397	1334	2.04
18	A	1359	1297	8.69
19	A	1339	1278	1.01
20	A	1327	1267	6.54
21	A	1280	1222	5.78
22	A	1257	1200	6.46
23	A	1203	1149	3.59
24	A	1166	1113	0.89
25	A	1111	1061	1.90
26	A	1096	1047	2.33
27	A	1059	1011	0.94
28	A	1003	958	1.84
29	A	976	932	0.29
30	A	939	897	1.61
31	A	916	875	3.75
32	A	865	826	1.08
33	A	817	780	2.53
34	A	724	691	6.45
35	A	689	658	2.68
36	A	616	588	1.58
37	A	507	484	0.16
38	A	383	365	0.17
39	A	355	339	0.04
40	A	270	258	0.18
41	A	201	192	0.14
42	A	136	129	2.64

Atom	x (Å)	y (Å)	z (Å)
S1	-1.447	-0.425	-0.264
C2	1.781	-0.351	-0.873
H3	1.013	-0.306	-1.652
H4	2.525	0.430	-1.060
H5	2.277	-1.324	-0.943
C6	-0.044	-1.146	0.681
H7	0.184	-2.136	0.279
H8	-0.320	-1.237	1.734
C9	1.134	-0.172	0.505
H10	1.874	-0.340	1.295
C11	-0.698	1.255	-0.317
H12	-1.442	1.994	-0.014
H13	-0.372	1.474	-1.336
C14	0.502	1.223	0.646
H15	0.149	1.361	1.674
H16	1.217	2.017	0.406

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.2865	2.8271	4.1404	3.8911	1.8390	2.4263	2.4344	2.7057	3.6703	1.8403	2.4318	2.4312	2.7099	3.0809	3.6749
C2	3.2865		1.0949	1.0945	1.0943	2.5261	2.6582	3.4639	1.5327	2.1705	3.0063	4.0776	2.8608	2.5345	3.4755	2.7496
H3	2.8271	1.0949		1.7829	1.7714	2.6954	2.7865	3.7562	2.1642	3.0706	2.6736	3.7418	2.2777	2.8072	3.8187	3.1098
H4	4.1404	1.0945	1.7829		1.7754	3.4810	3.7227	4.3219	2.1781	2.5619	3.4090	4.3904	3.0920	2.7627	3.7392	2.5253
H5	3.8911	1.0943	1.7714	1.7754		2.8384	2.5559	3.7305	2.1742	2.4776	3.9871	5.0699	3.8736	3.4877	4.3103	3.7553
C6	1.8390	2.5261	2.6954	3.4810	2.8384		1.0926	1.0928	1.5395	2.1700	2.6815	3.5068	3.3232	2.4321	2.7034	3.4161
H7	2.4263	2.6582	2.7865	3.7227	2.5559	1.0926		1.7836	2.1937	2.6676	3.5549	4.4486	3.9943	3.3946	3.7650	4.2812
H8	2.4344	3.4639	3.7562	4.3219	3.7305	1.0928	1.7836		2.1818	2.4103	3.2501	3.8412	4.0967	2.8129	2.6403	3.8354
C9	2.7057	1.5327	2.1642	2.1781	2.1742	1.5395	2.1937	2.1818		1.0956	2.4639	3.4056	2.8931	1.5386	2.1647	2.1924
H10	3.6703	2.1705	3.0706	2.5619	2.4776	2.1700	2.6676	2.4103	1.0956		3.4293	4.2610	3.9068	2.1791	2.4514	2.6031
C11	1.8403	3.0063	2.6736	3.4090	3.9871	2.6815	3.5549	3.2501	2.4639	3.4293		1.0913	1.0924	1.5388	2.1659	2.1835
H12	2.4318	4.0776	3.7418	4.3904	5.0699	3.5068	4.4486	3.8412	3.4056	4.2610	1.0913		1.7787	2.1924	2.4041	2.6913
H13	2.4312	2.8608	2.2777	3.0920	3.8736	3.3232	3.9943	4.0967	2.8931	3.9068	1.0924	1.7787		2.1810	3.0569	2.4195
C14	2.7099	2.5345	2.8072	2.7627	3.4877	2.4321	3.3946	2.8129	1.5386	2.1791	1.5388	2.1924	2.1810		1.0950	1.0944
H15	3.0809	3.4755	3.8187	3.7392	4.3103	2.7034	3.7650	2.6403	2.1647	2.4514	2.1659	2.4041	3.0569	1.0950		1.7821
H16	3.6749	2.7496	3.1098	2.5253	3.7553	3.4161	4.2812	3.8354	2.1924	2.6031	2.1835	2.6913	2.4195	1.0944	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.039	S1	C6	H8	109.632
S1	C6	C9	106.084	S1	C11	H12	109.431
S1	C11	H13	109.328	S1	C11	C14	106.294
C2	C9	C6	110.621	C2	C9	H10	110.239
C2	C9	C14	111.220	H3	C2	H4	109.044
H3	C2	H5	108.026	H3	C2	C9	109.776
H4	C2	H5	108.419	H4	C2	C9	110.904
H5	C2	C9	110.603	C6	S1	C11	93.576
C6	C9	H10	109.724	C6	C9	C14	104.394
H7	C6	H8	109.398	H7	C6	C9	111.784
H8	C6	C9	110.828	C9	C14	C11	106.382
C9	C14	H15	109.405	C9	C14	H16	111.635
H10	C9	C14	110.502	C11	C14	H15	109.488
C11	C14	H16	110.909	H12	C11	H13	109.087
H12	C11	C14	111.812	H13	C11	C14	110.827
H15	C14	H16	108.977

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

using model chemistry: B1B95/3-21G*

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	S	0.157
2	C	-0.576
3	H	0.226
4	H	0.204
5	H	0.209
6	C	-0.550
7	H	0.238
8	H	0.236
9	C	-0.310
10	H	0.227
11	C	-0.586
12	H	0.243
13	H	0.236
14	C	-0.401
15	H	0.225
16	H	0.221

	x	y	z	Total
	1.920	0.789	0.715	2.196
CHELPG
AIM
ESP

	x	y	z
x	9.814	0.049	0.321
y	0.049	9.552	-0.253
z	0.321	-0.253	8.103

<r²>	191.047
(<r²>)^1/2	13.822

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

using model chemistry: B1B95/3-21G*

States and conformations

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