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	hartrees
Energy at 0K	-594.769744
Energy at 298.15K	-594.781560
Nuclear repulsion energy	311.049593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3013	14.67
2	A	3119	3007	14.18
3	A	3112	3001	32.87
4	A	3103	2992	31.32
5	A	3086	2976	34.88
6	A	3070	2960	6.46
7	A	3067	2958	54.18
8	A	3045	2936	40.34
9	A	3037	2928	32.23
10	A	3029	2921	11.76
11	A	1516	1462	6.05
12	A	1512	1458	1.75
13	A	1501	1447	6.73
14	A	1493	1440	4.30
15	A	1487	1433	4.12
16	A	1418	1368	10.66
17	A	1372	1323	5.59
18	A	1345	1297	1.51
19	A	1318	1271	4.55
20	A	1300	1253	8.20
21	A	1259	1213	12.28
22	A	1234	1190	4.50
23	A	1180	1138	1.59
24	A	1141	1100	0.12
25	A	1079	1041	0.78
26	A	1068	1030	0.65
27	A	1041	1004	0.50
28	A	991	956	1.43
29	A	961	927	0.12
30	A	928	895	0.71
31	A	902	869	2.77
32	A	857	826	0.81
33	A	795	766	1.38
34	A	714	689	4.83
35	A	679	655	2.82
36	A	603	582	0.67
37	A	493	475	0.13
38	A	378	364	0.10
39	A	352	339	0.16
40	A	228	220	0.06
41	A	196	189	0.29
42	A	107	103	2.49

Atom	x (Å)	y (Å)	z (Å)
S1	-1.484	-0.452	-0.260
C2	1.919	-0.305	-0.808
H3	1.268	-0.230	-1.685
H4	2.694	0.466	-0.891
H5	2.415	-1.282	-0.848
C6	-0.017	-1.172	0.618
H7	0.233	-2.132	0.159
H8	-0.284	-1.347	1.665
C9	1.128	-0.148	0.499
H10	1.817	-0.294	1.341
C11	-0.761	1.253	-0.315
H12	-1.518	1.973	0.003
H13	-0.473	1.487	-1.344
C14	0.453	1.233	0.625
H15	0.115	1.378	1.658
H16	1.148	2.048	0.387

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.4506	3.1077	4.3238	4.0294	1.8552	2.4386	2.4386	2.7369	3.6729	1.8525	2.4393	2.4402	2.7158	3.0957	3.6870
C2	3.4506		1.0951	1.0958	1.0955	2.5568	2.6679	3.4717	1.5360	2.1516	3.1391	4.2030	3.0371	2.5631	3.4887	2.7495
H3	3.1077	1.0951		1.7738	1.7666	2.8014	2.8446	3.8573	2.1903	3.0767	2.8629	3.9334	2.4698	2.8538	3.8853	3.0821
H4	4.3238	1.0958	1.7738		1.7698	3.5088	3.7294	4.3225	2.1820	2.5158	3.5896	4.5620	3.3582	2.8122	3.7394	2.5548
H5	4.0294	1.0955	1.7666	1.7698		2.8421	2.5493	3.6877	2.1806	2.4748	4.0977	5.1753	4.0313	3.5128	4.3176	3.7700
C6	1.8552	2.5568	2.8014	3.5088	2.8421		1.0933	1.0938	1.5410	2.1589	2.7022	3.5385	3.3356	2.4505	2.7568	3.4317
H7	2.4386	2.6679	2.8446	3.7294	2.5493	1.0933		1.7751	2.2032	2.6998	3.5592	4.4655	3.9816	3.4042	3.8185	4.2848
H8	2.4386	3.4717	3.8573	4.3225	3.6877	1.0938	1.7751		2.1884	2.3724	3.3017	3.9119	4.1369	2.8770	2.7535	3.8989
C9	2.7369	1.5360	2.1903	2.1820	2.1806	1.5410	2.2032	2.1884		1.0984	2.4878	3.4269	2.9376	1.5418	2.1674	2.1983
H10	3.6729	2.1516	3.0767	2.5158	2.4748	2.1589	2.6998	2.3724	1.0984		3.4321	4.2488	3.9528	2.1688	2.4069	2.6152
C11	1.8525	3.1391	2.8629	3.5896	4.0977	2.7022	3.5592	3.3017	2.4878	3.4321		1.0924	1.0936	1.5352	2.1617	2.1833
H12	2.4393	4.2030	3.9334	4.5620	5.1753	3.5385	4.4655	3.9119	3.4269	4.2488	1.0924		1.7724	2.1955	2.3995	2.6944
H13	2.4402	3.0371	2.4698	3.3582	4.0313	3.3356	3.9816	4.1369	2.9376	3.9528	1.0936	1.7724		2.1904	3.0603	2.4367
C14	2.7158	2.5631	2.8538	2.8122	3.5128	2.4505	3.4042	2.8770	1.5418	2.1688	1.5352	2.1955	2.1904		1.0965	1.0968
H15	3.0957	3.4887	3.8853	3.7394	4.3176	2.7568	3.8185	2.7535	2.1674	2.4069	2.1617	2.3995	3.0603	1.0965		1.7693
H16	3.6870	2.7495	3.0821	2.5548	3.7700	3.4317	4.2848	3.8989	2.1983	2.6152	2.1833	2.6944	2.4367	1.0968	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.834	S1	C6	H8	108.810
S1	C6	C9	107.026	S1	C11	H12	109.108
S1	C11	H13	109.111	S1	C11	C14	106.196
C2	C9	C6	112.391	C2	C9	H10	108.378
C2	C9	C14	112.771	H3	C2	H4	108.113
H3	C2	H5	107.496	H3	C2	C9	111.608
H4	C2	H5	107.738	H4	C2	C9	110.909
H5	C2	C9	110.814	C6	S1	C11	93.572
C6	C9	H10	108.593	C6	C9	C14	105.287
H7	C6	H8	108.509	H7	C6	C9	112.400
H8	C6	C9	111.178	C9	C14	C11	107.900
C9	C14	H15	109.312	C9	C14	H16	111.734
H10	C9	C14	109.310	C11	C14	H15	109.313
C11	C14	H16	111.004	H12	C11	H13	108.344
H12	C11	C14	112.245	H13	C11	C14	111.762
H15	C14	H16	107.552

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	S	0.070	-0.301
2	C	-0.582	-0.241
3	H	0.161	0.063
4	H	0.144	0.075
5	H	0.146	0.048
6	C	-0.506	-0.099
7	H	0.171	0.102
8	H	0.177	0.073
9	C	0.192	0.205
10	H	0.138	-0.004
11	C	-0.422	0.058
12	H	0.174	0.068
13	H	0.178	0.059
14	C	-0.342	-0.281
15	H	0.154	0.096
16	H	0.146	0.080

	x	y	z	Total
	1.970	0.832	0.728	2.259
CHELPG
AIM
ESP	1.965	0.875	0.727	2.270

	x	y	z
x	12.025	0.107	0.224
y	0.107	11.376	-0.113
z	0.224	-0.113	10.099

<r²>	197.631
(<r²>)^1/2	14.058

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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