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	hartrees
Energy at 0K	-592.273962
Energy at 298.15K	-592.280152
Nuclear repulsion energy	270.582643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3140	0.58
2	A'	3271	3129	0.70
3	A'	3232	3091	5.17
4	A'	3152	3015	15.69
5	A'	3056	2924	35.39
6	A'	1617	1546	3.60
7	A'	1502	1437	14.98
8	A'	1476	1412	2.40
9	A'	1432	1369	6.20
10	A'	1407	1346	0.11
11	A'	1258	1203	3.01
12	A'	1190	1138	2.30
13	A'	1108	1060	4.62
14	A'	1008	964	8.76
15	A'	949	908	3.31
16	A'	882	843	15.81
17	A'	854	817	8.98
18	A'	666	637	0.34
19	A'	547	523	0.33
20	A'	316	303	0.93
21	A"	3121	2986	14.92
22	A"	1483	1418	7.93
23	A"	1053	1007	2.34
24	A"	895	856	0.00
25	A"	778	744	86.03
26	A"	693	663	5.78
27	A"	602	575	12.96
28	A"	460	440	0.05
29	A"	234	224	3.83
30	A"	112	108	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-2.212	0.790	0.000
C2	-1.251	0.290	0.000
C3	0.000	0.981	0.000
C4	1.050	0.104	0.000
H5	-1.893	-1.817	0.000
C6	-1.115	-1.067	0.000
S7	0.537	-1.537	0.000
H8	1.183	2.776	0.000
H9	-0.341	2.913	0.881
H10	-0.341	2.913	-0.881
C11	0.135	2.473	0.000
H12	2.105	0.338	0.000

	H1	C2	C3	C4	H5	C6	S7	H8	H9	H10	C11	H12
H1		1.0837	2.2206	3.3338	2.6265	2.1572	3.6019	3.9336	2.9641	2.9641	2.8881	4.3413
C2	1.0837		1.4291	2.3084	2.2029	1.3642	2.5564	3.4790	2.9128	2.9128	2.5855	3.3565
C3	2.2206	1.4291		1.3686	3.3784	2.3324	2.5752	2.1495	2.1508	2.1508	1.4979	2.2015
C4	3.3338	2.3084	1.3686		3.5142	2.4614	1.7194	2.6757	3.2569	3.2569	2.5402	1.0810
H5	2.6265	2.2029	3.3784	3.5142		1.0803	2.4457	5.5279	5.0557	5.0557	4.7452	4.5419
C6	2.1572	1.3642	2.3324	2.4614	1.0803		1.7174	4.4780	4.1498	4.1498	3.7545	3.5136
S7	3.6019	2.5564	2.5752	1.7194	2.4457	1.7174		4.3615	4.6213	4.6213	4.0306	2.4447
H8	3.9336	3.4790	2.1495	2.6757	5.5279	4.4780	4.3615		1.7662	1.7662	1.0913	2.6068
H9	2.9641	2.9128	2.1508	3.2569	5.0557	4.1498	4.6213	1.7662		1.7624	1.0940	3.6601
H10	2.9641	2.9128	2.1508	3.2569	5.0557	4.1498	4.6213	1.7662	1.7624		1.0940	3.6601
C11	2.8881	2.5855	1.4979	2.5402	4.7452	3.7545	4.0306	1.0913	1.0940	1.0940		2.9058
H12	4.3413	3.3565	2.2015	1.0810	4.5419	3.5136	2.4447	2.6068	3.6601	3.6601	2.9058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	123.609	H1	C2	C6	123.176
C2	C3	C4	111.184	C2	C3	C11	124.081
C2	C6	H5	128.237	C2	C6	S7	111.594
C3	C2	C6	113.215	C3	C4	S7	112.523
C3	C4	H12	127.597	C3	C11	H8	111.268
C3	C11	H9	111.199	C3	C11	H10	111.199
C4	C3	C11	124.735	C4	S7	C6	91.484
H5	C6	S7	120.169	S7	C4	H12	119.880
H8	C11	H9	107.841	H8	C11	H10	107.841
H9	C11	H10	107.313

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)

using model chemistry: B1B95/6-31+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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Number	Element	Mulliken
1	H	0.149
2	C	-0.251
3	C	0.333
4	C	-0.253
5	H	0.183
6	C	-0.181
7	S	0.005
8	H	0.161
9	H	0.173
10	H	0.173
11	C	-0.668
12	H	0.176

	x	y	z	Total
	-0.307	0.875	0.000	0.927
CHELPG
AIM
ESP

	x	y	z
x	11.366	-0.446	0.000
y	-0.446	13.488	0.000
z	0.000	0.000	7.169

<r²>	186.971
(<r²>)^1/2	13.674

All results from a given calculation for C5H6S (Thiophene, 3-methyl-)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₆S (Thiophene, 3-methyl-)