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	hartrees
Energy at 0K	-594.618018
Energy at 298.15K	-594.629579
Nuclear repulsion energy	306.038881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3030	3035	30.94
2	A	3025	3030	22.63
3	A	3010	3015	28.48
4	A	2997	3002	45.15
5	A	2986	2990	30.74
6	A	2966	2971	30.85
7	A	2951	2956	16.39
8	A	2951	2956	24.20
9	A	2945	2950	54.06
10	A	2939	2944	7.72
11	A	1435	1437	0.52
12	A	1429	1431	3.69
13	A	1420	1422	4.63
14	A	1416	1419	2.60
15	A	1413	1415	0.72
16	A	1355	1357	1.12
17	A	1326	1328	2.37
18	A	1308	1310	0.95
19	A	1275	1277	0.53
20	A	1240	1242	7.82
21	A	1228	1230	18.88
22	A	1184	1186	4.94
23	A	1144	1146	11.02
24	A	1107	1109	0.51
25	A	1063	1065	0.62
26	A	1028	1030	2.37
27	A	1002	1003	2.91
28	A	988	990	1.60
29	A	941	942	1.74
30	A	916	917	1.20
31	A	872	873	0.63
32	A	834	836	1.25
33	A	816	817	1.55
34	A	638	639	2.49
35	A	582	582	4.21
36	A	509	510	0.88
37	A	442	443	0.30
38	A	398	398	0.79
39	A	274	274	1.14
40	A	252	253	0.19
41	A	234	234	0.11
42	A	92	92	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	0.128	0.222
H2	-2.239	0.010	1.323
H3	-2.891	1.042	-0.002
H4	-2.861	-0.738	-0.183
S5	0.130	-1.323	-0.076
C6	1.693	-0.357	0.301
H7	2.545	-0.838	-0.217
H8	1.880	-0.392	1.393
C9	-0.900	0.235	-0.401
H10	-0.994	0.324	-1.504
C11	1.432	1.086	-0.184
H12	1.598	1.148	-1.280
H13	2.129	1.802	0.301
C14	-0.042	1.402	0.137
H15	-0.368	2.366	-0.309
H16	-0.179	1.482	1.238

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1089	1.1115	1.1084	2.8454	4.0234	4.9597	4.3721	1.5361	2.1733	3.8747	4.3005	4.7352	2.5943	3.0041	2.7131
H2	1.1089		1.8018	1.7934	3.0568	4.0793	5.0965	4.1390	2.1941	3.1046	4.1113	4.7742	4.8298	2.8581	3.4224	2.5320
H3	1.1115	1.8018		1.7899	3.8369	4.8022	5.7556	5.1735	2.1845	2.5235	4.3271	4.6684	5.0856	2.8747	2.8655	3.0135
H4	1.1084	1.7934	1.7899		3.0486	4.5955	5.4065	5.0080	2.1999	2.5214	4.6645	4.9643	5.6196	3.5538	3.9831	3.7597
S5	2.8454	3.0568	3.8369	3.0486		1.8769	2.4677	2.4680	1.8961	2.4521	2.7410	3.1170	3.7290	2.7394	3.7297	3.1128
C6	4.0234	4.0793	4.8022	4.5955	1.8769		1.1069	1.1088	2.7510	3.3074	1.5436	2.1844	2.2017	2.4763	3.4686	2.7866
H7	4.9597	5.0965	5.7556	5.4065	2.4677	1.1069		1.7982	3.6130	3.9405	2.2228	2.4438	2.7225	3.4407	4.3311	3.8629
H8	4.3721	4.1390	5.1735	5.0080	2.4680	1.1088	1.7982		3.3677	4.1427	2.2068	3.0978	2.4629	2.9140	3.9441	2.7887
C9	1.5361	2.1941	2.1845	2.1999	1.8961	2.7510	3.6130	3.3677		1.1104	2.4921	2.8014	3.4812	1.5451	2.1976	2.1811
H10	2.1733	3.1046	2.5235	2.5214	2.4521	3.3074	3.9405	4.1427	1.1104		2.8651	2.7291	3.8975	2.1821	2.4468	3.0853
C11	3.8747	4.1113	4.3271	4.6645	2.7410	1.5436	2.2228	2.2068	2.4921	2.8651		1.1106	1.1101	1.5418	2.2124	2.1854
H12	4.3005	4.7742	4.6684	4.9643	3.1170	2.1844	2.4438	3.0978	2.8014	2.7291	1.1106		1.7912	2.1827	2.5080	3.1004
H13	4.7352	4.8298	5.0856	5.6196	3.7290	2.2017	2.7225	2.4629	3.4812	3.8975	1.1101	1.7912		2.2132	2.6312	2.5117
C14	2.5943	2.8581	2.8747	3.5538	2.7394	2.4763	3.4407	2.9140	1.5451	2.1821	1.5418	2.1827	2.2132		1.1107	1.1120
H15	3.0041	3.4224	2.8655	3.9831	3.7297	3.4686	4.3311	3.9441	2.1976	2.4468	2.2124	2.5080	2.6312	1.1107		1.7921
H16	2.7131	2.5320	3.0135	3.7597	3.1128	2.7866	3.8629	2.7887	2.1811	3.0853	2.1854	3.1004	2.5117	1.1120	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.572	C1	C9	H10	109.360
C1	C9	C14	114.700	H2	C1	H3	108.479
H2	C1	H4	107.963	H2	C1	C9	111.076
H3	C1	H4	107.464	H3	C1	C9	110.163
H4	C1	C9	111.565	S5	C6	H7	108.839
S5	C6	H8	108.765	S5	C6	C11	106.110
S5	C9	H10	106.342	S5	C9	C14	105.056
C6	S5	C9	93.628	C6	C11	H12	109.691
C6	C11	H13	111.074	C6	C11	C14	106.753
H7	C6	H8	108.496	H7	C6	C11	112.961
H8	C6	C11	111.552	C9	C14	C11	107.666
C9	C14	H15	110.616	C9	C14	H16	109.256
H10	C9	C14	109.427	C11	C14	H15	112.015
C11	C14	H16	109.811	H12	C11	H13	107.523
H12	C11	C14	109.681	H13	C11	C14	112.117
H15	C14	H16	107.459

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

using model chemistry: BLYP/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	0.076
2	H	0.012
3	H	0.004
4	H	0.012
5	S	-0.078
6	C	-0.046
7	H	0.024
8	H	0.032
9	C	-0.143
10	H	0.012
11	C	0.039
12	H	0.003
13	H	-0.010
14	C	0.075
15	H	-0.009
16	H	-0.003

	x	y	z	Total
	0.304	1.832	-0.005	1.857
CHELPG
AIM
ESP

	x	y	z
x	12.678	-0.172	0.334
y	-0.172	11.127	-0.056
z	0.334	-0.056	8.650

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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