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	hartrees
Energy at 0K	-594.662679
Energy at 298.15K	-594.674475
Nuclear repulsion energy	310.197108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3026	21.34
2	A	3127	3017	16.98
3	A	3120	3011	21.01
4	A	3103	2995	31.39
5	A	3093	2985	25.75
6	A	3062	2955	30.23
7	A	3048	2942	20.23
8	A	3048	2941	19.23
9	A	3039	2932	47.81
10	A	3035	2929	6.34
11	A	1475	1423	0.73
12	A	1466	1415	5.76
13	A	1457	1406	6.18
14	A	1453	1403	4.48
15	A	1449	1399	2.89
16	A	1390	1342	3.38
17	A	1369	1321	1.39
18	A	1346	1299	0.44
19	A	1306	1260	0.03
20	A	1282	1237	4.20
21	A	1267	1222	19.33
22	A	1224	1182	4.70
23	A	1189	1147	9.03
24	A	1157	1116	0.86
25	A	1107	1069	0.46
26	A	1065	1028	2.02
27	A	1043	1006	1.90
28	A	1029	993	3.41
29	A	964	930	2.68
30	A	954	921	1.30
31	A	910	878	0.91
32	A	858	828	0.59
33	A	850	820	2.86
34	A	694	669	2.09
35	A	635	613	3.16
36	A	526	508	0.86
37	A	460	444	0.13
38	A	410	396	0.68
39	A	284	274	1.09
40	A	258	249	0.19
41	A	241	232	0.12
42	A	94	91	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.272	0.127	0.214
H2	-2.215	0.007	1.307
H3	-2.856	1.036	-0.009
H4	-2.828	-0.731	-0.193
S5	0.122	-1.297	-0.072
C6	1.668	-0.365	0.291
H7	2.509	-0.846	-0.228
H8	1.863	-0.403	1.374
C9	-0.883	0.232	-0.396
H10	-0.972	0.328	-1.492
C11	1.420	1.066	-0.182
H12	1.578	1.129	-1.272
H13	2.120	1.771	0.295
C14	-0.035	1.384	0.144
H15	-0.361	2.345	-0.288
H16	-0.168	1.450	1.239

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1013	1.1031	1.1006	2.7999	3.9714	4.8998	4.3278	1.5209	2.1539	3.8303	4.2468	4.6909	2.5667	2.9705	2.6884
H2	1.1013		1.7893	1.7808	3.0100	4.0305	5.0401	4.0990	2.1734	3.0788	4.0681	4.7216	4.7883	2.8278	3.3828	2.5048
H3	1.1031	1.7893		1.7776	3.7831	4.7451	5.6902	5.1238	2.1657	2.4999	4.2794	4.6110	5.0393	2.8460	2.8311	2.9918
H4	1.1006	1.7808	1.7776		3.0061	4.5368	5.3391	4.9572	2.1803	2.5010	4.6129	4.9032	5.5667	3.5196	3.9448	3.7260
S5	2.7999	3.0100	3.7831	3.0061		1.8411	2.4348	2.4338	1.8572	2.4187	2.6981	3.0733	3.6794	2.6934	3.6795	3.0568
C6	3.9714	4.0305	4.7451	4.5368	1.8411		1.0997	1.1016	2.7079	3.2596	1.5276	2.1642	2.1833	2.4452	3.4340	2.7500
H7	4.8998	5.0401	5.6902	5.3391	2.4348	1.0997		1.7839	3.5633	3.8852	2.2016	2.4208	2.6971	3.4038	4.2924	3.8201
H8	4.3278	4.0990	5.1238	4.9572	2.4338	1.1016	1.7839		3.3281	4.0969	2.1855	3.0711	2.4403	2.8823	3.9059	2.7525
C9	1.5209	2.1734	2.1657	2.1803	1.8572	2.7079	3.5633	3.3281		1.1036	2.4586	2.7619	3.4446	1.5287	2.1794	2.1602
H10	2.1539	3.0788	2.4999	2.5010	2.4187	3.2596	3.8852	4.0969	1.1036		2.8250	2.6817	3.8518	2.1604	2.4273	3.0593
C11	3.8303	4.0681	4.2794	4.6129	2.6981	1.5276	2.2016	2.1855	2.4586	2.8250		1.1031	1.1022	1.5247	2.1947	2.1651
H12	4.2468	4.7216	4.6110	4.9032	3.0733	2.1642	2.4208	3.0711	2.7619	2.6817	1.1031		1.7781	2.1616	2.4911	3.0749
H13	4.6909	4.7883	5.0393	5.5667	3.6794	2.1833	2.6971	2.4403	3.4446	3.8518	1.1022	1.7781		2.1953	2.6124	2.4962
C14	2.5667	2.8278	2.8460	3.5196	2.6934	2.4452	3.4038	2.8823	1.5287	2.1604	1.5247	2.1616	2.1953		1.1028	1.1046
H15	2.9705	3.3828	2.8311	3.9448	3.6795	3.4340	4.2924	3.9059	2.1794	2.4273	2.1947	2.4911	2.6124	1.1028		1.7797
H16	2.6884	2.5048	2.9918	3.7260	3.0568	2.7500	3.8201	2.7525	2.1602	3.0593	2.1651	3.0749	2.4962	1.1046	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.572	C1	C9	H10	109.279
C1	C9	C14	114.631	H2	C1	H3	108.520
H2	C1	H4	107.947	H2	C1	C9	110.953
H3	C1	H4	107.531	H3	C1	C9	110.226
H4	C1	C9	111.538	S5	C6	H7	109.166
S5	C6	H8	108.998	S5	C6	C11	106.069
S5	C9	H10	106.773	S5	C9	C14	104.984
C6	S5	C9	94.143	C6	C11	H12	109.648
C6	C11	H13	111.216	C6	C11	C14	106.475
H7	C6	H8	108.264	H7	C6	C11	112.834
H8	C6	C11	111.425	C9	C14	C11	107.262
C9	C14	H15	110.790	C9	C14	H16	109.177
H10	C9	C14	109.256	C11	C14	H15	112.297
C11	C14	H16	109.837	H12	C11	H13	107.467
H12	C11	C14	109.643	H13	C11	C14	112.386
H15	C14	H16	107.456

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.013
2	H	0.049
3	H	0.043
4	H	0.051
5	S	-0.063
6	C	-0.129
7	H	0.068
8	H	0.073
9	C	-0.240
10	H	0.059
11	C	-0.050
12	H	0.046
13	H	0.036
14	C	-0.007
15	H	0.037
16	H	0.040

	x	y	z	Total
	0.330	1.958	0.007	1.986
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	204.254
(<r²>)^1/2	14.292

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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