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	hartrees
Energy at 0K	-554.117944
Energy at 298.15K	-554.124804
Nuclear repulsion energy	217.051642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3116	6.77
2	A	3208	3084	1.69
3	A	3147	3025	7.96
4	A	3084	2965	33.79
5	A	3069	2950	7.45
6	A	3010	2893	36.93
7	A	1657	1593	11.69
8	A	1481	1424	0.83
9	A	1465	1408	1.66
10	A	1338	1286	0.31
11	A	1319	1268	3.49
12	A	1273	1224	14.25
13	A	1199	1153	2.19
14	A	1142	1098	0.70
15	A	1115	1072	0.86
16	A	1024	984	4.86
17	A	996	958	2.54
18	A	930	895	1.63
19	A	926	891	1.94
20	A	853	820	1.59
21	A	796	766	23.30
22	A	704	677	16.16
23	A	687	661	21.61
24	A	660	635	12.15
25	A	503	483	0.53
26	A	409	393	2.34
27	A	149	143	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.071	-1.264	0.189
H2	-0.046	-1.555	1.243
H3	0.122	-2.147	-0.422
C4	-1.392	-0.561	-0.159
H5	-2.210	-0.958	0.453
H6	-1.668	-0.743	-1.208
C7	0.117	1.277	0.074
H8	0.501	2.286	0.150
C9	-1.164	0.911	0.056
H10	-1.985	1.618	0.118
S11	1.272	-0.042	-0.081

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0938	1.0910	1.5362	2.1762	2.1849	2.5505	3.5969	2.4386	3.4603	1.8357
H2	1.0938		1.7758	2.1825	2.3790	3.0493	3.0676	4.0312	2.9564	3.8845	2.4039
H3	1.0910	1.7758		2.2084	2.7596	2.4068	3.4594	4.4864	3.3525	4.3479	2.4225
C4	1.5362	2.1825	2.2084		1.0957	1.1005	2.3892	3.4331	1.5055	2.2748	2.7145
H5	2.1762	2.3790	2.7596	1.0957		1.7607	3.2485	4.2388	2.1786	2.6073	3.6390
H6	2.1849	3.0493	2.4068	1.1005	1.7607		2.9848	3.9655	2.1426	2.7261	3.2250
C7	2.5505	3.0676	3.4594	2.3892	3.2485	2.9848		1.0830	1.3326	2.1303	1.7593
H8	3.5969	4.0312	4.4864	3.4331	4.2388	3.9655	1.0830		2.1615	2.5747	2.4636
C9	2.4386	2.9564	3.3525	1.5055	2.1786	2.1426	1.3326	2.1615		1.0844	2.6194
H10	3.4603	3.8845	4.3479	2.2748	2.6073	2.7261	2.1303	2.5747	1.0844		3.6605
S11	1.8357	2.4039	2.4225	2.7145	3.6390	3.2250	1.7593	2.4636	2.6194	3.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.442	C1	C4	H6	110.836
C1	C4	C9	106.589	C1	S11	C7	90.358
H2	C1	H3	108.741	H2	C1	C4	111.052
H2	C1	S11	107.579	H3	C1	C4	113.320
H3	C1	S11	109.070	C4	C1	S11	106.898
C4	C9	C7	114.532	C4	C9	H10	122.037
H5	C4	H6	106.584	H5	C4	C9	112.811
H6	C4	C9	109.630	C7	C9	H10	123.284
H8	C7	C9	126.663	H8	C7	S11	118.206
C9	C7	S11	115.115

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.274
2	H	0.161
3	H	0.158
4	C	-0.283
5	H	0.140
6	H	0.145
7	C	-0.120
8	H	0.151
9	C	-0.115
10	H	0.130
11	S	-0.094

	x	y	z	Total
	-1.651	-0.350	0.202	1.699
CHELPG
AIM
ESP

	x	y	z
x	10.524	0.112	-0.087
y	0.112	8.908	0.090
z	-0.087	0.090	5.888

<r²>	127.020
(<r²>)^1/2	11.270

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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