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	hartrees
Energy at 0K	-594.712448
Energy at 298.15K	-594.724181
HF Energy	-594.712448
Nuclear repulsion energy	311.598992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3024	21.75
2	A	3063	3019	20.55
3	A	3059	3015	34.54
4	A	3050	3006	33.39
5	A	3032	2989	33.83
6	A	3013	2970	6.57
7	A	3010	2967	66.04
8	A	2991	2948	41.98
9	A	2983	2940	32.82
10	A	2975	2932	11.50
11	A	1487	1465	5.83
12	A	1481	1460	1.02
13	A	1468	1447	5.58
14	A	1462	1441	2.46
15	A	1455	1434	4.18
16	A	1386	1366	9.36
17	A	1347	1328	5.08
18	A	1316	1297	2.65
19	A	1288	1270	3.51
20	A	1272	1254	7.61
21	A	1227	1209	9.27
22	A	1208	1191	7.64
23	A	1155	1138	1.10
24	A	1117	1101	0.18
25	A	1059	1044	0.83
26	A	1044	1029	0.84
27	A	1019	1005	0.46
28	A	972	958	1.45
29	A	943	929	0.17
30	A	910	897	0.95
31	A	884	871	2.65
32	A	841	829	0.67
33	A	782	771	1.51
34	A	697	687	4.81
35	A	657	647	2.77
36	A	587	578	0.84
37	A	485	478	0.24
38	A	377	372	0.15
39	A	350	345	0.14
40	A	226	223	0.11
41	A	188	185	0.18
42	A	106	105	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	-1.477	-0.448	-0.263
C2	1.885	-0.317	-0.826
H3	1.202	-0.261	-1.680
H4	2.647	0.462	-0.941
H5	2.388	-1.290	-0.867
C6	-0.018	-1.164	0.640
H7	0.225	-2.135	0.199
H8	-0.290	-1.311	1.690
C9	1.129	-0.152	0.497
H10	1.833	-0.298	1.328
C11	-0.744	1.258	-0.312
H12	-1.501	1.980	0.005
H13	-0.451	1.489	-1.341
C14	0.464	1.230	0.629
H15	0.124	1.371	1.662
H16	1.165	2.040	0.393

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4114	3.0366	4.2777	4.0014	1.8596	2.4402	2.4432	2.7308	3.6763	1.8582	2.4433	2.4429	2.7167	3.0950	3.6885
C2	3.4114		1.0953	1.0963	1.0960	2.5470	2.6665	3.4705	1.5328	2.1543	3.1076	4.1750	2.9971	2.5551	3.4841	2.7493
H3	3.0366	1.0953		1.7767	1.7682	2.7728	2.8281	3.8321	2.1815	3.0739	2.8222	3.8943	2.4305	2.8457	3.8722	3.0971
H4	4.2777	1.0963	1.7767		1.7730	3.4999	3.7301	4.3234	2.1801	2.5277	3.5396	4.5172	3.2879	2.7967	3.7377	2.5427
H5	4.0014	1.0960	1.7682	1.7730		2.8418	2.5552	3.7026	2.1779	2.4723	4.0756	5.1552	4.0006	3.5057	4.3131	3.7645
C6	1.8596	2.5470	2.7728	3.4999	2.8418		1.0937	1.0943	1.5363	2.1569	2.7025	3.5339	3.3393	2.4421	2.7369	3.4245
H7	2.4402	2.6665	2.8281	3.7301	2.5552	1.0937		1.7801	2.1998	2.6908	3.5658	4.4664	3.9949	3.4007	3.8002	4.2839
H8	2.4432	3.4705	3.8321	4.3234	3.7026	1.0943	1.7801		2.1855	2.3800	3.2887	3.8902	4.1290	2.8542	2.7129	3.8759
C9	2.7308	1.5328	2.1815	2.1801	2.1779	1.5363	2.1998	2.1855		1.0989	2.4803	3.4208	2.9268	1.5390	2.1644	2.1945
H10	3.6763	2.1543	3.0739	2.5277	2.4723	2.1569	2.6908	2.3800	1.0989		3.4284	4.2490	3.9409	2.1671	2.4118	2.6042
C11	1.8582	3.1076	2.8222	3.5396	4.0756	2.7025	3.5658	3.2887	2.4803	3.4284		1.0929	1.0940	1.5317	2.1597	2.1804
H12	2.4433	4.1750	3.8943	4.5172	5.1552	3.5339	4.4664	3.8902	3.4208	4.2490	1.0929		1.7764	2.1937	2.3993	2.6950
H13	2.4429	2.9971	2.4305	3.2879	4.0006	3.3393	3.9949	4.1290	2.9268	3.9409	1.0940	1.7764		2.1873	3.0598	2.4337
C14	2.7167	2.5551	2.8457	2.7967	3.5057	2.4421	3.4007	2.8542	1.5390	2.1671	1.5317	2.1937	2.1873		1.0968	1.0971
H15	3.0950	3.4841	3.8722	3.7377	4.3131	2.7369	3.8002	2.7129	2.1644	2.4118	2.1597	2.3993	3.0598	1.0968		1.7727
H16	3.6885	2.7493	3.0971	2.5427	3.7645	3.4245	4.2839	3.8759	2.1945	2.6042	2.1804	2.6950	2.4337	1.0971	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.647	S1	C6	H8	108.832
S1	C6	C9	106.672	S1	C11	H12	108.997
S1	C11	H13	108.909	S1	C11	C14	106.130
C2	C9	C6	112.172	C2	C9	H10	108.769
C2	C9	C14	112.564	H3	C2	H4	108.325
H3	C2	H5	107.592	H3	C2	C9	111.111
H4	C2	H5	107.949	H4	C2	C9	110.946
H5	C2	C9	110.785	C6	S1	C11	93.256
C6	C9	H10	108.735	C6	C9	C14	105.145
H7	C6	H8	108.891	H7	C6	C9	112.444
H8	C6	C9	111.248	C9	C14	C11	107.748
C9	C14	H15	109.256	C9	C14	H16	111.610
H10	C9	C14	109.342	C11	C14	H15	109.389
C11	C14	H16	111.004	H12	C11	H13	108.638
H12	C11	C14	112.329	H13	C11	C14	111.740
H15	C14	H16	107.809

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

using model chemistry: B97D3/TZVP

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	-0.061
2	C	-0.375
3	H	0.127
4	H	0.111
5	H	0.114
6	C	-0.308
7	H	0.144
8	H	0.145
9	C	-0.037
10	H	0.136
11	C	-0.278
12	H	0.143
13	H	0.145
14	C	-0.254
15	H	0.126
16	H	0.121

	x	y	z	Total
	1.857	0.786	0.700	2.135
CHELPG
AIM
ESP

	x	y	z
x	12.090	0.068	0.420
y	0.068	11.661	-0.252
z	0.420	-0.252	9.878

<r²>	196.008
(<r²>)^1/2	14.000

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

using model chemistry: B97D3/TZVP

States and conformations

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