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	hartrees
Energy at 0K	-204.191632
Energy at 298.15K	-204.197745
Nuclear repulsion energy	187.024542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3173	1.99
2	A	3245	3119	6.78
3	A	3226	3101	8.99
4	A	3139	3017	19.30
5	A	3038	2920	35.27
6	A	1610	1548	4.58
7	A	1525	1466	3.13
8	A	1512	1454	21.98
9	A	1448	1391	5.79
10	A	1371	1317	0.38
11	A	1271	1222	22.26
12	A	1186	1140	15.32
13	A	1117	1074	3.39
14	A	1071	1030	8.24
15	A	998	960	2.00
16	A	836	804	11.75
17	A	707	680	3.35
18	A	621	596	3.85
19	A	544	523	0.97
20	A	302	291	1.30
21	A	3111	2990	25.02
22	A	1505	1447	15.18
23	A	1080	1038	4.40
24	A	949	913	0.29
25	A	866	832	17.78
26	A	724	696	115.26
27	A	577	555	0.06
28	A	462	444	9.17
29	A	229	220	5.04
30	A	108	104	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	-1.462	-2.308	0.000
C2	-0.727	-1.509	0.000
H3	-2.104	0.249	0.000
C4	-1.078	-0.106	0.000
C5	0.000	0.751	0.000
H6	1.164	-2.675	0.000
C7	0.628	-1.736	0.000
S8	1.552	-0.192	0.000
H9	-1.010	2.638	0.000
H10	0.526	2.658	0.886
H11	0.526	2.658	-0.886
C12	0.017	2.255	0.000

	H1	C2	H3	C4	C5	H6	C7	S8	H9	H10	H11	C12
H1		1.0849	2.6363	2.2351	3.3903	2.6513	2.1667	3.6826	4.9663	5.4220	5.4220	4.7967
C2	1.0849		2.2336	1.4469	2.3748	2.2212	1.3741	2.6328	4.1572	4.4414	4.4414	3.8376
H3	2.6363	2.2336		1.0855	2.1629	4.3850	3.3774	3.6827	2.6274	3.6750	3.6750	2.9195
C4	2.2351	1.4469	1.0855		1.3772	3.4097	2.3602	2.6318	2.7447	3.3165	3.3165	2.6028
C5	3.3903	2.3748	2.1629	1.3772		3.6183	2.5658	1.8164	2.1400	2.1676	2.1676	1.5041
H6	2.6513	2.2212	4.3850	3.4097	3.6183		1.0805	2.5130	5.7403	5.4436	5.4436	5.0616
C7	2.1667	1.3741	3.3774	2.3602	2.5658	1.0805		1.7999	4.6711	4.4842	4.4842	4.0381
S8	3.6826	2.6328	3.6827	2.6318	1.8164	2.5130	1.7999		3.8175	3.1561	3.1561	2.8887
H9	4.9663	4.1572	2.6274	2.7447	2.1400	5.7403	4.6711	3.8175		1.7734	1.7734	1.0962
H10	5.4220	4.4414	3.6750	3.3165	2.1676	5.4436	4.4842	3.1561	1.7734		1.7714	1.0982
H11	5.4220	4.4414	3.6750	3.3165	2.1676	5.4436	4.4842	3.1561	1.7734	1.7714		1.0982
C12	4.7967	3.8376	2.9195	2.6028	1.5041	5.0616	4.0381	2.8887	1.0962	1.0982	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.326	H1	C2	C7	123.126
C2	C4	H3	123.135	C2	C4	C5	114.443
C2	C7	H6	129.233	C2	C7	S8	111.387
H3	C4	C5	122.422	C4	C2	C7	113.548
C4	C5	S8	110.233	C4	C5	C12	129.150
C5	S8	C7	90.388	C5	C12	H9	109.772
C5	C12	H10	111.861	C5	C12	H11	111.861
H6	C7	S8	119.380	S8	C5	C12	120.618
H9	C12	H10	107.827	H9	C12	H11	107.827
H10	C12	H11	107.518

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

using model chemistry: B3LYP/LANL2DZ

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	0.238
2	C	-0.125
3	H	0.246
4	C	-0.276
5	C	-0.004
6	H	0.252
7	C	-0.494
8	S	0.195
9	H	0.221
10	H	0.224
11	H	0.224
12	C	-0.699

	x	y	z	Total
	-0.943	0.447	0.000	1.044
CHELPG
AIM
ESP

	x	y	z
x	10.977	0.099	0.000
y	0.099	11.930	0.000
z	0.000	0.000	4.376

<r²>	163.374
(<r²>)^1/2	12.782

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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