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	hartrees
Energy at 0K	-553.803783
Energy at 298.15K	-553.810505
HF Energy	-553.803783
Nuclear repulsion energy	215.257447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3121	7.51
2	A	3141	3090	2.44
3	A	3084	3034	9.38
4	A	3019	2970	37.14
5	A	3005	2956	7.23
6	A	2938	2889	39.88
7	A	1611	1584	13.37
8	A	1467	1443	1.10
9	A	1450	1426	1.53
10	A	1312	1290	0.48
11	A	1295	1274	4.18
12	A	1249	1228	15.68
13	A	1177	1158	1.96
14	A	1122	1104	0.53
15	A	1095	1077	1.59
16	A	1004	988	5.18
17	A	979	963	2.42
18	A	910	895	2.87
19	A	871	856	1.28
20	A	839	825	2.47
21	A	778	765	23.04
22	A	677	666	11.69
23	A	656	645	24.96
24	A	634	623	20.43
25	A	489	481	0.58
26	A	397	390	3.04
27	A	154	152	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	-1.270	0.190
H2	-0.057	-1.569	1.251
H3	0.113	-2.160	-0.430
C4	-1.407	-0.564	-0.160
H5	-2.228	-0.961	0.461
H6	-1.685	-0.747	-1.218
C7	0.120	1.287	0.072
H8	0.506	2.306	0.150
C9	-1.175	0.918	0.057
H10	-2.005	1.628	0.121
S11	1.286	-0.045	-0.081

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1027	1.1000	1.5481	2.1928	2.2018	2.5672	3.6235	2.4528	3.4831	1.8509
H2	1.1027		1.7897	2.1967	2.3897	3.0695	3.0946	4.0676	2.9769	3.9110	2.4287
H3	1.1000	1.7897		2.2205	2.7776	2.4187	3.4828	4.5204	3.3713	4.3745	2.4432
C4	1.5481	2.1967	2.2205		1.1040	1.1087	2.4098	3.4625	1.5147	2.2890	2.7433
H5	2.1928	2.3897	2.7776	1.1040		1.7776	3.2732	4.2712	2.1910	2.6203	3.6718
H6	2.2018	3.0695	2.4187	1.1087	1.7776		3.0093	3.9990	2.1574	2.7447	3.2576
C7	2.5672	3.0946	3.4828	2.4098	3.2732	3.0093		1.0929	1.3463	2.1524	1.7768
H8	3.6235	4.0676	4.5204	3.4625	4.2712	3.9990	1.0929		2.1822	2.6010	2.4878
C9	2.4528	2.9769	3.3713	1.5147	2.1910	2.1574	1.3463	2.1822		1.0944	2.6461
H10	3.4831	3.9110	4.3745	2.2890	2.6203	2.7447	2.1524	2.6010	1.0944		3.6973
S11	1.8509	2.4287	2.4432	2.7433	3.6718	3.2576	1.7768	2.4878	2.6461	3.6973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.423	C1	C4	H6	110.852
C1	C4	C9	106.412	C1	S11	C7	90.064
H2	C1	H3	108.680	H2	C1	C4	110.812
H2	C1	S11	107.932	H3	C1	C4	112.879
H3	C1	S11	109.116	C4	C1	S11	107.290
C4	C9	C7	114.635	C4	C9	H10	121.807
H5	C4	H6	106.900	H5	C4	C9	112.637
H6	C4	C9	109.667	C7	C9	H10	123.414
H8	C7	C9	126.614	H8	C7	S11	118.242
C9	C7	S11	115.134

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

using model chemistry: PBEPBEultrafine/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	-0.465
2	H	0.198
3	H	0.192
4	C	-0.331
5	H	0.168
6	H	0.174
7	C	-0.318
8	H	0.179
9	C	-0.088
10	H	0.148
11	S	0.144

	x	y	z	Total
	-1.622	-0.388	0.204	1.680
CHELPG
AIM
ESP

	x	y	z
x	10.371	0.075	-0.105
y	0.075	8.753	0.137
z	-0.105	0.137	5.401

<r²>	128.875
(<r²>)^1/2	11.352

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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