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	hartrees
Energy at 0K	-551.393390
Energy at 298.15K	-551.400168
Nuclear repulsion energy	212.082898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3154	4.24
2	A	3209	3096	2.28
3	A	3189	3077	6.49
4	A	3120	3011	20.63
5	A	3087	2979	9.05
6	A	3035	2928	24.92
7	A	1663	1605	9.84
8	A	1539	1485	1.99
9	A	1525	1471	3.56
10	A	1356	1308	7.19
11	A	1350	1302	2.11
12	A	1314	1268	17.77
13	A	1231	1188	1.85
14	A	1182	1140	0.35
15	A	1158	1117	0.17
16	A	1015	980	3.10
17	A	993	958	3.45
18	A	962	928	2.80
19	A	899	867	4.12
20	A	854	824	2.29
21	A	770	743	17.15
22	A	702	678	65.51
23	A	658	635	13.72
24	A	604	583	4.08
25	A	491	473	0.66
26	A	402	387	2.75
27	A	130	126	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	-1.308	0.190
H2	-0.075	-1.592	1.243
H3	0.086	-2.168	-0.448
C4	-1.421	-0.565	-0.161
H5	-2.241	-0.938	0.463
H6	-1.688	-0.743	-1.212
C7	0.089	1.316	0.076
H8	0.459	2.327	0.160
C9	-1.181	0.923	0.051
H10	-2.014	1.614	0.113
S11	1.325	-0.044	-0.078

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0903	1.0887	1.5499	2.1822	2.1879	2.6345	3.6795	2.4806	3.4900	1.9292
H2	1.0903		1.7940	2.1995	2.3928	3.0579	3.1377	4.1006	2.9951	3.9129	2.4697
H3	1.0887	1.7940		2.2191	2.7848	2.4003	3.5240	4.5520	3.3784	4.3623	2.4874
C4	1.5499	2.1995	2.2191		1.0957	1.0993	2.4239	3.4642	1.5221	2.2743	2.7959
H5	2.1822	2.3928	2.7848	1.0957		1.7747	3.2651	4.2476	2.1812	2.5856	3.7153
H6	2.1879	3.0579	2.4003	1.0993	1.7747		3.0102	3.9903	2.1518	2.7238	3.2945
C7	2.6345	3.1377	3.5240	2.4239	3.2651	3.0102		1.0797	1.3301	2.1247	1.8438
H8	3.6795	4.1006	4.5520	3.4642	4.2476	3.9903	1.0797		2.1617	2.5744	2.5353
C9	2.4806	2.9951	3.3784	1.5221	2.1812	2.1518	1.3301	2.1617		1.0836	2.6891
H10	3.4900	3.9129	4.3623	2.2743	2.5856	2.7238	2.1247	2.5744	1.0836		3.7325
S11	1.9292	2.4697	2.4874	2.7959	3.7153	3.2945	1.8438	2.5353	2.6891	3.7325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.953	C1	C4	H6	110.187
C1	C4	C9	107.696	C1	S11	C7	88.545
H2	C1	H3	110.841	H2	C1	C4	111.645
H2	C1	S11	106.414	H3	C1	C4	113.336
H3	C1	S11	107.742	C4	C1	S11	106.443
C4	C9	C7	116.228	C4	C9	H10	120.649
H5	C4	H6	107.903	H5	C4	C9	111.827
H6	C4	C9	109.279	C7	C9	H10	123.018
H8	C7	C9	127.238	H8	C7	S11	117.890
C9	C7	S11	114.865

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

using model chemistry: B3LYP/3-21G

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	-0.598	-0.158
2	H	0.239	0.119
3	H	0.234	0.125
4	C	-0.419	-0.000
5	H	0.212	0.052
6	H	0.220	0.058
7	C	-0.487	-0.280
8	H	0.223	0.236
9	C	-0.129	-0.110
10	H	0.198	0.114
11	S	0.307	-0.156

	x	y	z	Total
	-2.029	-0.340	0.215	2.069
CHELPG
AIM
ESP	-2.001	-0.360	0.248	2.048

	x	y	z
x	9.714	0.230	-0.162
y	0.230	8.214	0.119
z	-0.162	0.119	4.473

<r²>	132.615
(<r²>)^1/2	11.516

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

using model chemistry: B3LYP/3-21G

States and conformations

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