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	hartrees
Energy at 0K	-554.298133
Energy at 298.15K	-554.305000
Nuclear repulsion energy	216.556986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3114	6.34
2	A	3188	3082	2.39
3	A	3124	3019	10.94
4	A	3065	2962	41.85
5	A	3049	2947	7.49
6	A	2990	2890	38.86
7	A	1639	1584	14.29
8	A	1493	1443	1.35
9	A	1478	1429	2.23
10	A	1343	1298	0.35
11	A	1326	1282	4.66
12	A	1283	1241	14.08
13	A	1204	1164	1.96
14	A	1146	1108	0.89
15	A	1123	1085	0.65
16	A	1017	983	4.94
17	A	994	961	3.42
18	A	931	899	0.82
19	A	913	882	2.89
20	A	857	828	1.90
21	A	787	761	20.74
22	A	692	669	23.91
23	A	674	651	30.69
24	A	648	626	6.61
25	A	503	486	0.42
26	A	412	398	2.02
27	A	152	147	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	-1.272	0.189
H2	-0.053	-1.562	1.238
H3	0.113	-2.148	-0.425
C4	-1.396	-0.560	-0.159
H5	-2.213	-0.949	0.451
H6	-1.669	-0.739	-1.205
C7	0.114	1.280	0.074
H8	0.490	2.289	0.150
C9	-1.164	0.914	0.056
H10	-1.981	1.619	0.116
S11	1.278	-0.043	-0.080

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0892	1.0865	1.5373	2.1750	2.1816	2.5615	3.6055	2.4440	3.4613	1.8499
H2	1.0892		1.7709	2.1811	2.3788	3.0430	3.0754	4.0377	2.9595	3.8846	2.4122
H3	1.0865	1.7709		2.2062	2.7589	2.4022	3.4643	4.4897	3.3521	4.3432	2.4311
C4	1.5373	2.1811	2.2062		1.0915	1.0964	2.3917	3.4302	1.5077	2.2728	2.7247
H5	2.1750	2.3788	2.7589	1.0915		1.7559	3.2446	4.2285	2.1746	2.6003	3.6459
H6	2.1816	3.0430	2.4022	1.0964	1.7559		2.9826	3.9584	2.1403	2.7208	3.2312
C7	2.5615	3.0754	3.4643	2.3917	3.2446	2.9826		1.0790	1.3293	2.1225	1.7688
H8	3.6055	4.0377	4.4897	3.4302	4.2285	3.9584	1.0790		2.1524	2.5601	2.4717
C9	2.4440	2.9595	3.3521	1.5077	2.1746	2.1403	1.3293	2.1524		1.0807	2.6262
H10	3.4613	3.8846	4.3432	2.2728	2.6003	2.7208	2.1225	2.5601	1.0807		3.6634
S11	1.8499	2.4122	2.4311	2.7247	3.6459	3.2312	1.7688	2.4717	2.6262	3.6634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.510	C1	C4	H6	110.745
C1	C4	C9	106.760	C1	S11	C7	90.090
H2	C1	H3	108.971	H2	C1	C4	111.136
H2	C1	S11	107.472	H3	C1	C4	113.339
H3	C1	S11	108.981	C4	C1	S11	106.741
C4	C9	C7	114.780	C4	C9	H10	121.947
H5	C4	H6	106.747	H5	C4	C9	112.586
H6	C4	C9	109.536	C7	C9	H10	123.121
H8	C7	C9	126.385	H8	C7	S11	118.417
C9	C7	S11	115.183

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.168	-0.100
2	H	0.111	0.085
3	H	0.109	0.093
4	C	-0.144	0.095
5	H	0.096	0.012
6	H	0.095	0.020
7	C	-0.133	-0.259
8	H	0.122	0.214
9	C	-0.164	-0.115
10	H	0.125	0.089
11	S	-0.050	-0.133

	x	y	z	Total
	-1.540	-0.391	0.162	1.597
CHELPG
AIM
ESP	-1.513	-0.399	0.200	1.578

	x	y	z
x	11.265	0.093	-0.092
y	0.093	9.674	0.080
z	-0.092	0.080	6.350

<r²>	128.129
(<r²>)^1/2	11.319

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)