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	hartrees
Energy at 0K	-594.860137
Energy at 298.15K	-594.871904
HF Energy	-594.860137
Nuclear repulsion energy	310.607055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2989	21.56
2	A	3103	2987	25.87
3	A	3085	2970	29.02
4	A	3077	2962	40.09
5	A	3066	2952	29.47
6	A	3051	2937	25.95
7	A	3033	2920	20.00
8	A	3033	2919	17.08
9	A	3025	2912	45.24
10	A	3020	2907	8.93
11	A	1506	1450	0.89
12	A	1500	1444	6.05
13	A	1491	1435	6.18
14	A	1490	1434	6.07
15	A	1486	1430	1.24
16	A	1415	1362	3.63
17	A	1378	1327	2.21
18	A	1358	1307	0.55
19	A	1329	1280	0.37
20	A	1300	1251	3.50
21	A	1286	1238	20.24
22	A	1237	1191	3.69
23	A	1199	1154	6.45
24	A	1153	1110	0.40
25	A	1103	1062	0.16
26	A	1074	1034	1.98
27	A	1038	999	4.23
28	A	1027	988	0.34
29	A	977	941	1.96
30	A	951	915	1.72
31	A	898	865	0.70
32	A	866	834	1.72
33	A	844	812	1.39
34	A	681	656	1.72
35	A	624	601	2.92
36	A	529	509	0.61
37	A	461	443	0.10
38	A	411	395	0.56
39	A	284	273	0.91
40	A	250	241	0.14
41	A	234	225	0.09
42	A	92	88	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.279	0.126	0.211
H2	-2.221	0.011	1.294
H3	-2.856	1.027	-0.012
H4	-2.830	-0.726	-0.188
S5	0.123	-1.293	-0.070
C6	1.673	-0.369	0.284
H7	2.503	-0.840	-0.240
H8	1.876	-0.409	1.354
C9	-0.884	0.227	-0.394
H10	-0.973	0.325	-1.478
C11	1.423	1.069	-0.176
H12	1.586	1.142	-1.254
H13	2.114	1.762	0.308
C14	-0.038	1.384	0.142
H15	-0.362	2.333	-0.291
H16	-0.173	1.454	1.225

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0904	1.0931	1.0903	2.8034	3.9831	4.8990	4.3421	1.5242	2.1447	3.8395	4.2563	4.6884	2.5707	2.9664	2.6885
H2	1.0904		1.7724	1.7638	3.0091	4.0409	5.0392	4.1193	2.1648	3.0567	4.0695	4.7188	4.7782	2.8245	3.3709	2.5067
H3	1.0931	1.7724		1.7619	3.7757	4.7480	5.6790	5.1301	2.1620	2.4869	4.2819	4.6133	5.0337	2.8443	2.8289	2.9854
H4	1.0903	1.7638	1.7619		3.0088	4.5414	5.3342	4.9623	2.1766	2.4935	4.6160	4.9118	5.5567	3.5149	3.9319	3.7163
S5	2.8034	3.0091	3.7757	3.0088		1.8390	2.4289	2.4254	1.8518	2.4095	2.6984	3.0781	3.6665	2.6901	3.6653	3.0514
C6	3.9831	4.0409	4.7480	4.5414	1.8390		1.0885	1.0899	2.7113	3.2540	1.5303	2.1576	2.1766	2.4534	3.4311	2.7596
H7	4.8990	5.0392	5.6790	5.3342	2.4289	1.0885		1.7656	3.5542	3.8698	2.1943	2.4081	2.6877	3.3982	4.2754	3.8167
H8	4.3421	4.1193	5.1301	4.9623	2.4254	1.0899	1.7656		3.3283	4.0839	2.1750	3.0479	2.4218	2.8890	3.9031	2.7721
C9	1.5242	2.1648	2.1620	2.1766	1.8518	2.7113	3.5542	3.3283		1.0920	2.4652	2.7706	3.4403	1.5302	2.1724	2.1528
H10	2.1447	3.0567	2.4869	2.4935	2.4095	3.2540	3.8698	4.0839	1.0920		2.8264	2.6956	3.8449	2.1494	2.4110	3.0369
C11	3.8395	4.0695	4.2819	4.6160	2.6984	1.5303	2.1943	2.1750	2.4652	2.8264		1.0923	1.0920	1.5280	2.1902	2.1583
H12	4.2563	4.7188	4.6133	4.9118	3.0781	2.1576	2.4081	3.0479	2.7706	2.6956	1.0923		1.7612	2.1551	2.4778	3.0554
H13	4.6884	4.7782	5.0337	5.5567	3.6665	2.1766	2.6877	2.4218	3.4403	3.8449	1.0920	1.7612		2.1910	2.6102	2.4828
C14	2.5707	2.8245	2.8443	3.5149	2.6901	2.4534	3.3982	2.8890	1.5302	2.1494	1.5280	2.1551	2.1910		1.0927	1.0937
H15	2.9664	3.3709	2.8289	3.9319	3.6653	3.4311	4.2754	3.9031	2.1724	2.4110	2.1902	2.4778	2.6102	1.0927		1.7630
H16	2.6885	2.5067	2.9854	3.7163	3.0514	2.7596	3.8167	2.7721	2.1528	3.0369	2.1583	3.0554	2.4828	1.0937	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.915	C1	C9	H10	109.003
C1	C9	C14	114.626	H2	C1	H3	108.532
H2	C1	H4	107.962	H2	C1	C9	110.693
H3	C1	H4	107.592	H3	C1	C9	110.300
H4	C1	C9	111.642	S5	C6	H7	109.444
S5	C6	H8	109.116	S5	C6	C11	106.068
S5	C9	H10	107.020	S5	C9	C14	104.993
C6	S5	C9	94.549	C6	C11	H12	109.587
C6	C11	H13	111.106	C6	C11	C14	106.687
H7	C6	H8	108.295	H7	C6	C11	112.749
H8	C6	C11	111.105	C9	C14	C11	107.433
C9	C14	H15	110.731	C9	C14	H16	109.130
H10	C9	C14	108.960	C11	C14	H15	112.321
C11	C14	H16	109.712	H12	C11	H13	107.474
H12	C11	C14	109.543	H13	C11	C14	112.433
H15	C14	H16	107.487

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.266
2	H	0.078
3	H	0.078
4	H	0.092
5	S	-0.164
6	C	-0.137
7	H	0.099
8	H	0.099
9	C	0.039
10	H	0.080
11	C	-0.135
12	H	0.073
13	H	0.073
14	C	-0.144
15	H	0.071
16	H	0.065

	x	y	z	Total
	0.357	1.970	-0.008	2.002
CHELPG
AIM
ESP

	x	y	z
x	13.164	-0.102	0.226
y	-0.102	11.815	-0.043
z	0.226	-0.043	9.420

<r²>	204.623
(<r²>)^1/2	14.305

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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