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	hartrees
Energy at 0K	-592.201435
Energy at 298.15K	-592.207581
Nuclear repulsion energy	272.453737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3140	1.08
2	A	3239	3099	7.63
3	A	3222	3082	8.50
4	A	3145	3009	11.68
5	A	3053	2921	31.53
6	A	1618	1548	2.97
7	A	1526	1460	2.91
8	A	1514	1448	12.78
9	A	1438	1376	0.16
10	A	1402	1341	0.68
11	A	1271	1216	11.20
12	A	1197	1145	12.18
13	A	1115	1066	2.08
14	A	1078	1032	3.89
15	A	1003	960	1.41
16	A	866	829	12.90
17	A	754	721	0.22
18	A	676	647	2.17
19	A	555	531	0.71
20	A	304	291	0.86
21	A	3114	2980	14.59
22	A	1504	1439	8.87
23	A	1067	1021	1.32
24	A	905	866	0.42
25	A	829	793	10.97
26	A	703	672	65.10
27	A	574	549	0.46
28	A	475	454	4.91
29	A	232	222	2.79
30	A	103	98	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-2.388	-1.553	0.000
C2	-1.435	-1.034	0.000
H3	-2.142	1.071	0.000
C4	-1.300	0.385	0.000
C5	0.000	0.814	0.000
H6	-0.031	-2.740	0.000
C7	-0.230	-1.676	0.000
S8	1.081	-0.550	0.000
H9	-0.320	2.921	0.000
H10	1.132	2.429	0.884
H11	1.132	2.429	-0.884
C12	0.518	2.217	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0851	2.6356	2.2222	3.3624	2.6387	2.1618	3.6113	4.9281	5.3875	5.3875	4.7604
C2	1.0851		2.2214	1.4258	2.3401	2.2085	1.3651	2.5621	4.1090	4.4004	4.4004	3.7933
H3	2.6356	2.2214		1.0860	2.1574	4.3565	3.3473	3.6078	2.5958	3.6528	3.6528	2.8967
C4	2.2222	1.4258	1.0860		1.3695	3.3726	2.3225	2.5584	2.7184	3.2977	3.2977	2.5818
C5	3.3624	2.3401	2.1574	1.3695		3.5540	2.5007	1.7403	2.1306	2.1610	2.1610	1.4959
H6	2.6387	2.2085	4.3565	3.3726	3.5540		1.0822	2.4565	5.6677	5.3711	5.3711	4.9875
C7	2.1618	1.3651	3.3473	2.3225	2.5007	1.0822		1.7283	4.5974	4.4141	4.4141	3.9645
S8	3.6113	2.5621	3.6078	2.5584	1.7403	2.4565	1.7283		3.7425	3.1073	3.1073	2.8237
H9	4.9281	4.1090	2.5958	2.7184	2.1306	5.6677	4.5974	3.7425		1.7700	1.7700	1.0945
H10	5.3875	4.4004	3.6528	3.2977	2.1610	5.3711	4.4141	3.1073	1.7700		1.7684	1.0968
H11	5.3875	4.4004	3.6528	3.2977	2.1610	5.3711	4.4141	3.1073	1.7700	1.7684		1.0968
C12	4.7604	3.7933	2.8967	2.5818	1.4959	4.9875	3.9645	2.8237	1.0945	1.0968	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.938	H1	C2	C7	123.437
C2	C4	H3	123.793	C2	C4	C5	113.667
C2	C7	H6	128.592	C2	C7	S8	111.302
H3	C4	C5	122.539	C4	C2	C7	112.625
C4	C5	S8	110.141	C4	C5	C12	128.535
C5	S8	C7	92.265	C5	C12	H9	109.705
C5	C12	H10	112.000	C5	C12	H11	112.000
H6	C7	S8	120.106	S8	C5	C12	121.324
H9	C12	H10	107.750	H9	C12	H11	107.750
H10	C12	H11	107.445

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)

using model chemistry: B3PW91/6-31G*

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	H	0.170	0.165
2	C	-0.128	-0.173
3	H	0.164	0.162
4	C	-0.149	-0.209
5	C	-0.144	0.107
6	H	0.200	0.224
7	C	-0.397	-0.275
8	S	0.271	-0.011
9	H	0.190	0.107
10	H	0.193	0.127
11	H	0.193	0.127
12	C	-0.564	-0.350

	x	y	z	Total
	-0.504	0.527	0.000	0.729
CHELPG
AIM
ESP	-0.506	0.522	0.000	0.727

<r²>	177.072
(<r²>)^1/2	13.307

All results from a given calculation for C5H6S (Thiophene, 2-methyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 2-methyl-)