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	hartrees
Energy at 0K	-592.283088
Energy at 298.15K	-592.289240
Nuclear repulsion energy	274.122801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3139	1.10
2	A	3236	3099	5.61
3	A	3218	3082	7.21
4	A	3147	3014	9.65
5	A	3052	2923	27.74
6	A	1607	1539	3.18
7	A	1510	1446	6.21
8	A	1486	1423	7.59
9	A	1405	1346	0.34
10	A	1389	1330	0.58
11	A	1257	1203	9.66
12	A	1193	1142	10.16
13	A	1097	1051	1.57
14	A	1070	1025	3.66
15	A	989	947	1.81
16	A	865	829	11.95
17	A	758	726	0.03
18	A	684	655	1.66
19	A	549	526	0.77
20	A	296	284	0.69
21	A	3118	2986	10.94
22	A	1472	1410	7.09
23	A	1052	1007	1.10
24	A	915	876	0.22
25	A	838	803	10.56
26	A	713	683	50.35
27	A	579	554	0.12
28	A	480	459	3.90
29	A	234	224	2.29
30	A	87	83	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.372	-1.556	0.000
C2	-1.424	-1.035	0.000
H3	-2.134	1.061	0.000
C4	-1.295	0.378	0.000
C5	0.000	0.808	0.000
H6	-0.012	-2.726	0.000
C7	-0.219	-1.668	0.000
S8	1.071	-0.542	0.000
H9	-0.323	2.907	0.000
H10	1.126	2.419	0.881
H11	1.126	2.419	-0.881
C12	0.514	2.208	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0816	2.6283	2.2133	3.3484	2.6334	2.1554	3.5887	4.9109	5.3678	5.3678	4.7430
C2	1.0816		2.2140	1.4189	2.3289	2.2022	1.3604	2.5427	4.0932	4.3830	4.3830	3.7781
H3	2.6283	2.2140		1.0826	2.1493	4.3413	3.3340	3.5834	2.5858	3.6401	3.6401	2.8860
C4	2.2133	1.4189	1.0826		1.3645	3.3583	2.3110	2.5379	2.7097	3.2872	3.2872	2.5735
C5	3.3484	2.3289	2.1493	1.3645		3.5337	2.4850	1.7224	2.1242	2.1543	2.1543	1.4916
H6	2.6334	2.2022	4.3413	3.3583	3.5337		1.0784	2.4382	5.6417	5.3425	5.3425	4.9619
C7	2.1554	1.3604	3.3340	2.3110	2.4850	1.0784		1.7122	4.5760	4.3916	4.3916	3.9442
S8	3.5887	2.5427	3.5834	2.5379	1.7224	2.4382	1.7122		3.7197	3.0892	3.0892	2.8051
H9	4.9109	4.0932	2.5858	2.7097	2.1242	5.6417	4.5760	3.7197		1.7652	1.7652	1.0911
H10	5.3678	4.3830	3.6401	3.2872	2.1543	5.3425	4.3916	3.0892	1.7652		1.7617	1.0932
H11	5.3678	4.3830	3.6401	3.2872	2.1543	5.3425	4.3916	3.0892	1.7652	1.7617		1.0932
C12	4.7430	3.7781	2.8860	2.5735	1.4916	4.9619	3.9442	2.8051	1.0911	1.0932	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.984	H1	C2	C7	123.525
C2	C4	H3	123.964	C2	C4	C5	113.572
C2	C7	H6	128.749	C2	C7	S8	111.182
H3	C4	C5	122.464	C4	C2	C7	112.491
C4	C5	S8	110.066	C4	C5	C12	128.537
C5	S8	C7	92.689	C5	C12	H9	109.691
C5	C12	H10	111.980	C5	C12	H11	111.980
H6	C7	S8	120.068	S8	C5	C12	121.397
H9	C12	H10	107.822	H9	C12	H11	107.822
H10	C12	H11	107.361

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

using model chemistry: B1B95/6-31G(2df,p)

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	H	0.117
2	C	-0.089
3	H	0.111
4	C	-0.195
5	C	0.172
6	H	0.139
7	C	-0.190
8	S	-0.005
9	H	0.144
10	H	0.150
11	H	0.150
12	C	-0.504

	x	y	z	Total
	-0.480	0.505	0.000	0.697
CHELPG
AIM
ESP

	x	y	z
x	11.384	0.460	0.000
y	0.460	12.004	0.000
z	0.000	0.000	5.638

<r²>	175.257
(<r²>)^1/2	13.238

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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