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	hartrees
Energy at 0K	-592.565627
Energy at 298.15K	-592.577872
Nuclear repulsion energy	310.010738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	3009	16.32
2	A	3327	3004	11.31
3	A	3274	2956	42.13
4	A	3269	2952	51.39
5	A	3264	2947	39.21
6	A	3255	2939	25.56
7	A	3243	2928	14.78
8	A	3208	2897	43.44
9	A	3191	2881	24.78
10	A	3188	2878	19.08
11	A	1665	1503	7.54
12	A	1662	1501	1.28
13	A	1652	1491	8.88
14	A	1643	1484	2.39
15	A	1641	1482	8.42
16	A	1580	1427	10.47
17	A	1522	1374	3.22
18	A	1496	1351	9.13
19	A	1462	1320	4.31
20	A	1436	1296	11.63
21	A	1392	1257	16.79
22	A	1360	1228	3.73
23	A	1308	1181	3.39
24	A	1271	1148	0.04
25	A	1197	1081	1.50
26	A	1176	1062	0.96
27	A	1143	1032	1.09
28	A	1083	978	1.40
29	A	1052	950	0.30
30	A	1011	913	2.04
31	A	984	889	3.12
32	A	929	839	1.17
33	A	850	767	3.03
34	A	766	691	7.98
35	A	706	637	7.86
36	A	641	579	2.26
37	A	528	476	0.21
38	A	409	369	0.14
39	A	387	350	0.32
40	A	242	219	0.10
41	A	203	183	0.36
42	A	121	109	3.77

Atom	x (Å)	y (Å)	z (Å)
S1	-1.505	-0.452	-0.257
C2	1.909	-0.316	-0.818
H3	1.255	-0.247	-1.679
H4	2.673	0.449	-0.911
H5	2.401	-1.281	-0.855
C6	0.001	-1.183	0.625
H7	0.238	-2.127	0.161
H8	-0.269	-1.350	1.656
C9	1.133	-0.153	0.494
H10	1.824	-0.292	1.321
C11	-0.748	1.281	-0.303
H12	-1.493	1.984	0.031
H13	-0.483	1.505	-1.324
C14	0.473	1.233	0.618
H15	0.155	1.387	1.644
H16	1.172	2.025	0.371

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4626	3.1116	4.3234	4.0380	1.8929	2.4537	2.4488	2.7592	3.6875	1.8913	2.4526	2.4520	2.7420	3.1230	3.7008
C2	3.4626		1.0838	1.0846	1.0844	2.5445	2.6517	3.4548	1.5332	2.1407	3.1422	4.1935	3.0489	2.5545	3.4698	2.7269
H3	3.1116	1.0838		1.7562	1.7500	2.7854	2.8206	3.8295	2.1790	3.0540	2.8705	3.9315	2.4937	2.8431	3.8636	3.0617
H4	4.3234	1.0846	1.7562		1.7521	3.4870	3.7030	4.2990	2.1698	2.5003	3.5724	4.5387	3.3536	2.7918	3.7080	2.5260
H5	4.0380	1.0844	1.7500	1.7521		2.8216	2.5353	3.6664	2.1686	2.4593	4.0972	5.1590	4.0380	3.4949	4.2912	3.7345
C6	1.8929	2.5445	2.7854	3.4870	2.8216		1.0785	1.0787	1.5357	2.1444	2.7374	3.5517	3.3558	2.4617	2.7689	3.4241
H7	2.4537	2.6517	2.8206	3.7030	2.5353	1.0785		1.7595	2.1929	2.6883	3.5780	4.4625	3.9901	3.3995	3.8153	4.2609
H8	2.4488	3.4548	3.8295	4.2990	3.6664	1.0787	1.7595		2.1792	2.3689	3.3153	3.9058	4.1330	2.8813	2.7701	3.8883
C9	2.7592	1.5332	2.1790	2.1698	2.1686	1.5357	2.1929	2.1792		1.0863	2.4959	3.4172	2.9442	1.5404	2.1566	2.1816
H10	3.6875	2.1407	3.0540	2.5003	2.4593	2.1444	2.6883	2.3689	1.0863		3.4243	4.2244	3.9432	2.1552	2.3893	2.5873
C11	1.8913	3.1422	2.8705	3.5724	4.0972	2.7374	3.5780	3.3153	2.4959	3.4243		1.0779	1.0782	1.5305	2.1494	2.1669
H12	2.4526	4.1935	3.9315	4.5387	5.1590	3.5517	4.4625	3.9058	3.4172	4.2244	1.0779		1.7568	2.1850	2.3822	2.6874
H13	2.4520	3.0489	2.4937	3.3536	4.0380	3.3558	3.9901	4.1330	2.9442	3.9432	1.0782	1.7568		2.1822	3.0386	2.4259
C14	2.7420	2.5545	2.8431	2.7918	3.4949	2.4617	3.3995	2.8813	1.5404	2.1552	1.5305	2.1850	2.1822		1.0849	1.0846
H15	3.1230	3.4698	3.8636	3.7080	4.2912	2.7689	3.8153	2.7701	2.1566	2.3893	2.1494	2.3822	3.0386	1.0849		1.7497
H16	3.7008	2.7269	3.0617	2.5260	3.7345	3.4241	4.2609	3.8883	2.1816	2.5873	2.1669	2.6874	2.4259	1.0846	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.190	S1	C6	H8	107.822
S1	C6	C9	106.713	S1	C11	H12	108.241
S1	C11	H13	108.182	S1	C11	C14	106.036
C2	C9	C6	112.019	C2	C9	H10	108.410
C2	C9	C14	112.430	H3	C2	H4	108.175
H3	C2	H5	107.636	H3	C2	C9	111.591
H4	C2	H5	107.768	H4	C2	C9	110.802
H5	C2	C9	110.720	C6	S1	C11	92.669
C6	C9	H10	108.527	C6	C9	C14	106.313
H7	C6	H8	109.295	H7	C6	C9	112.870
H8	C6	C9	111.738	C9	C14	C11	108.731
C9	C14	H15	109.238	C9	C14	H16	111.233
H10	C9	C14	109.043	C11	C14	H15	109.352
C11	C14	H16	110.752	H12	C11	H13	109.142
H12	C11	C14	112.639	H13	C11	C14	112.388
H15	C14	H16	107.504

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

using model chemistry: HF/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	CHELPG
1	S	0.199	-0.391
2	C	-0.443	-0.144
3	H	0.172	0.035
4	H	0.154	0.054
5	H	0.157	0.018
6	C	-0.534	0.049
7	H	0.200	0.070
8	H	0.198	0.033
9	C	-0.188	0.138
10	H	0.178	-0.011
11	C	-0.547	0.167
12	H	0.203	0.030
13	H	0.197	0.027
14	C	-0.293	-0.185
15	H	0.174	0.066
16	H	0.173	0.043

	x	y	z	Total
	2.409	1.011	0.839	2.744
CHELPG	2.304	1.001	0.818	2.642
AIM
ESP

	x	y	z
x	10.142	0.026	0.501
y	0.026	10.032	-0.323
z	0.501	-0.323	8.172

<r²>	198.944
(<r²>)^1/2	14.105

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

using model chemistry: HF/6-31G

States and conformations

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