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	hartrees
Energy at 0K	-554.089537
Energy at 298.15K	-554.096394
Nuclear repulsion energy	213.901741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3146	5.83
2	A	3240	3090	3.77
3	A	3204	3055	8.57
4	A	3128	2983	29.92
5	A	3104	2960	9.89
6	A	3040	2899	34.85
7	A	1690	1612	11.07
8	A	1527	1456	2.41
9	A	1514	1444	4.15
10	A	1366	1303	1.88
11	A	1350	1288	5.81
12	A	1310	1249	17.00
13	A	1231	1174	1.84
14	A	1171	1117	0.49
15	A	1153	1099	0.54
16	A	1051	1002	4.71
17	A	1027	979	2.74
18	A	959	915	2.61
19	A	938	895	4.43
20	A	871	831	1.71
21	A	785	748	21.38
22	A	712	679	59.67
23	A	680	648	15.29
24	A	637	607	3.19
25	A	497	474	0.41
26	A	408	389	2.86
27	A	140	134	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.100	-1.287	0.195
H2	-0.072	-1.567	1.249
H3	0.094	-2.161	-0.424
C4	-1.405	-0.562	-0.164
H5	-2.230	-0.949	0.444
H6	-1.671	-0.744	-1.215
C7	0.096	1.302	0.077
H8	0.472	2.311	0.163
C9	-1.180	0.914	0.051
H10	-2.009	1.608	0.118
S11	1.309	-0.044	-0.081

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0908	1.0884	1.5347	2.1707	2.1787	2.5991	3.6430	2.4552	3.4683	1.8991
H2	1.0908		1.7826	2.1863	2.3847	3.0496	3.1035	4.0632	2.9687	3.8872	2.4482
H3	1.0884	1.7826		2.2070	2.7609	2.3974	3.4994	4.5262	3.3619	4.3500	2.4650
C4	1.5347	2.1863	2.2070		1.0949	1.0993	2.4056	3.4474	1.5084	2.2703	2.7643
H5	2.1707	2.3847	2.7609	1.0949		1.7621	3.2576	4.2432	2.1740	2.5872	3.6904
H6	2.1787	3.0496	2.3974	1.0993	1.7621		2.9960	3.9775	2.1427	2.7243	3.2640
C7	2.5991	3.1035	3.4994	2.4056	3.2576	2.9960		1.0799	1.3338	2.1273	1.8192
H8	3.6430	4.0632	4.5262	3.4474	4.2432	3.9775	1.0799		2.1662	2.5788	2.5112
C9	2.4552	2.9687	3.3619	1.5084	2.1740	2.1427	1.3338	2.1662		1.0836	2.6700
H10	3.4683	3.8872	4.3500	2.2703	2.5872	2.7243	2.1273	2.5788	1.0836		3.7119
S11	1.8991	2.4482	2.4650	2.7643	3.6904	3.2640	1.8192	2.5112	2.6700	3.7119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.148	C1	C4	H6	110.522
C1	C4	C9	107.561	C1	S11	C7	88.668
H2	C1	H3	109.762	H2	C1	C4	111.639
H2	C1	S11	106.791	H3	C1	C4	113.475
H3	C1	S11	108.105	C4	C1	S11	106.744
C4	C9	C7	115.508	C4	C9	H10	121.437
H5	C4	H6	106.847	H5	C4	C9	112.274
H6	C4	C9	109.511	C7	C9	H10	122.953
H8	C7	C9	127.351	H8	C7	S11	117.772
C9	C7	S11	114.868

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

using model chemistry: B1B95/6-31G

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	C	-0.546
2	H	0.207
3	H	0.200
4	C	-0.338
5	H	0.174
6	H	0.183
7	C	-0.463
8	H	0.190
9	C	-0.051
10	H	0.165
11	S	0.280

	x	y	z	Total
	-2.058	-0.349	0.241	2.101
CHELPG
AIM
ESP

	x	y	z
x	10.017	0.219	-0.131
y	0.219	8.417	0.123
z	-0.131	0.123	5.010

<r²>	130.447
(<r²>)^1/2	11.421

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

using model chemistry: B1B95/6-31G

States and conformations

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