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	hartrees
Energy at 0K	-592.625121
Energy at 298.15K	-592.636880
Nuclear repulsion energy	315.496431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3021	15.51
2	A	3064	3018	7.35
3	A	3059	3013	16.25
4	A	3057	3011	6.32
5	A	3036	2990	19.06
6	A	2999	2954	29.60
7	A	2995	2950	28.14
8	A	2984	2940	30.39
9	A	2976	2931	10.13
10	A	2974	2929	17.89
11	A	1445	1423	8.78
12	A	1437	1415	1.47
13	A	1418	1397	12.34
14	A	1415	1393	8.31
15	A	1402	1381	9.43
16	A	1352	1332	22.51
17	A	1313	1293	5.93
18	A	1285	1266	2.05
19	A	1265	1246	1.97
20	A	1241	1222	3.88
21	A	1209	1191	10.02
22	A	1189	1171	9.23
23	A	1145	1128	1.57
24	A	1085	1069	0.14
25	A	1043	1027	0.75
26	A	1036	1021	1.07
27	A	1010	995	0.90
28	A	983	968	2.79
29	A	942	927	0.64
30	A	921	907	0.06
31	A	877	864	3.53
32	A	840	828	1.12
33	A	809	797	1.26
34	A	718	707	5.75
35	A	689	679	1.24
36	A	603	594	2.01
37	A	488	481	0.11
38	A	377	371	0.15
39	A	342	337	0.09
40	A	245	241	0.06
41	A	188	185	0.25
42	A	119	118	2.66

Atom	x (Å)	y (Å)	z (Å)
S1	-1.445	-0.428	-0.264
C2	1.813	-0.318	-0.840
H3	1.082	-0.270	-1.668
H4	2.566	0.474	-0.997
H5	2.325	-1.292	-0.914
C6	-0.031	-1.149	0.646
H7	0.208	-2.136	0.214
H8	-0.307	-1.287	1.706
C9	1.116	-0.164	0.496
H10	1.846	-0.328	1.313
C11	-0.705	1.242	-0.313
H12	-1.463	1.988	-0.024
H13	-0.374	1.467	-1.343
C14	0.467	1.204	0.647
H15	0.101	1.325	1.684
H16	1.180	2.023	0.443

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3102	2.8951	4.1757	3.9221	1.8302	2.4253	2.4317	2.6848	3.6511	1.8281	2.4284	2.4297	2.6740	3.0431	3.6613
C2	3.3102		1.1054	1.1038	1.1033	2.5096	2.6443	3.4516	1.5145	2.1534	3.0085	4.0880	2.8676	2.5182	3.4644	2.7441
H3	2.8951	1.1054		1.7903	1.7780	2.7142	2.7915	3.7876	2.1667	3.0779	2.7046	3.7780	2.2898	2.8127	3.8395	3.1186
H4	4.1757	1.1038	1.7903		1.7844	3.4747	3.7196	4.3189	2.1760	2.5482	3.4284	4.4119	3.1225	2.7643	3.7397	2.5286
H5	3.9221	1.1033	1.7780	1.7844		2.8288	2.5425	3.7132	2.1726	2.4731	3.9958	5.0891	3.8842	3.4816	4.3064	3.7612
C6	1.8302	2.5096	2.7142	3.4747	2.8288		1.1034	1.1037	1.5194	2.1545	2.6637	3.5135	3.3047	2.4053	2.6866	3.4022
H7	2.4253	2.6443	2.7915	3.7196	2.5425	1.1034		1.7921	2.1892	2.6756	3.5397	4.4567	3.9689	3.3781	3.7620	4.2780
H8	2.4317	3.4516	3.7876	4.3189	3.7132	1.1037	1.7921		2.1793	2.3895	3.2603	3.8798	4.1087	2.8144	2.6433	3.8422
C9	2.6848	1.5145	2.1667	2.1760	2.1726	1.5194	2.1892	2.1793		1.1078	2.4389	3.3990	2.8746	1.5220	2.1588	2.1892
H10	3.6511	2.1534	3.0779	2.5482	2.4731	2.1545	2.6756	2.3895	1.1078		3.4082	4.2543	3.8993	2.1660	2.4322	2.5939
C11	1.8281	3.0085	2.7046	3.4284	3.9958	2.6637	3.5397	3.2603	2.4389	3.4082		1.1016	1.1046	1.5152	2.1549	2.1760
H12	2.4284	4.0880	3.7780	4.4119	5.0891	3.5135	4.4567	3.8798	3.3990	4.2543	1.1016		1.7869	2.1882	2.4090	2.6841
H13	2.4297	2.8676	2.2898	3.1225	3.8842	3.3047	3.9689	4.1087	2.8746	3.8993	1.1046	1.7869		2.1764	3.0670	2.4321
C14	2.6740	2.5182	2.8127	2.7643	3.4816	2.4053	3.3781	2.8144	1.5220	2.1660	1.5152	2.1882	2.1764		1.1059	1.1057
H15	3.0431	3.4644	3.8395	3.7397	4.3064	2.6866	3.7620	2.6433	2.1588	2.4322	2.1549	2.4090	3.0670	1.1059		1.7868
H16	3.6613	2.7441	3.1186	2.5286	3.7612	3.4022	4.2780	3.8422	2.1892	2.5939	2.1760	2.6841	2.4321	1.1057	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	108.999	S1	C6	H8	109.454
S1	C6	C9	106.180	S1	C11	H12	109.457
S1	C11	H13	109.394	S1	C11	C14	105.844
C2	C9	C6	111.621	C2	C9	H10	109.426
C2	C9	C14	112.055	H3	C2	H4	108.272
H3	C2	H5	107.222	H3	C2	C9	110.618
H4	C2	H5	107.900	H4	C2	C9	111.452
H5	C2	C9	111.215	C6	S1	C11	93.457
C6	C9	H10	109.185	C6	C9	C14	104.531
H7	C6	H8	108.575	H7	C6	C9	112.191
H8	C6	C9	111.377	C9	C14	C11	106.837
C9	C14	H15	109.450	C9	C14	H16	111.865
H10	C9	C14	109.908	C11	C14	H15	109.608
C11	C14	H16	111.287	H12	C11	H13	108.182
H12	C11	C14	112.525	H13	C11	C14	111.390
H15	C14	H16	107.780

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

using model chemistry: LSDA/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
1	S	0.167
2	C	-0.640
3	H	0.203
4	H	0.186
5	H	0.188
6	C	-0.580
7	H	0.215
8	H	0.219
9	C	-0.025
10	H	0.185
11	C	-0.541
12	H	0.217
13	H	0.220
14	C	-0.403
15	H	0.199
16	H	0.190

	x	y	z	Total
	1.935	0.788	0.763	2.224
CHELPG
AIM
ESP

	x	y	z
x	12.318	0.121	0.139
y	0.121	11.658	-0.076
z	0.139	-0.076	10.516

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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