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	hartrees
Energy at 0K	-549.642508
Energy at 298.15K	-549.649587
Nuclear repulsion energy	213.671503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3114	5.77
2	A	3375	3056	3.00
3	A	3351	3034	5.78
4	A	3285	2975	24.90
5	A	3251	2944	10.49
6	A	3206	2904	25.24
7	A	1818	1646	5.23
8	A	1648	1493	1.56
9	A	1630	1476	4.85
10	A	1470	1331	4.40
11	A	1460	1322	7.76
12	A	1420	1286	19.20
13	A	1339	1213	2.90
14	A	1283	1162	0.85
15	A	1249	1131	0.26
16	A	1136	1029	0.29
17	A	1089	986	7.77
18	A	1047	948	5.50
19	A	948	859	3.90
20	A	907	821	1.75
21	A	842	762	37.15
22	A	791	716	55.09
23	A	712	645	13.97
24	A	658	596	3.87
25	A	533	483	0.71
26	A	437	396	2.52
27	A	131	119	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	-1.305	0.182
H2	-0.044	-1.603	1.216
H3	0.113	-2.146	-0.462
C4	-1.406	-0.580	-0.152
H5	-2.202	-0.948	0.484
H6	-1.687	-0.766	-1.184
C7	0.069	1.313	0.074
H8	0.410	2.321	0.163
C9	-1.178	0.910	0.044
H10	-2.010	1.582	0.109
S11	1.312	-0.029	-0.076

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0774	1.0765	1.5479	2.1724	2.1763	2.6249	3.6591	2.4758	3.4732	1.9061
H2	1.0774		1.7709	2.1854	2.3711	3.0268	3.1341	4.0881	2.9958	3.9032	2.4463
H3	1.0765	1.7709		2.2043	2.7729	2.3804	3.5009	4.5202	3.3557	4.3278	2.4633
C4	1.5479	2.1854	2.2043		1.0831	1.0856	2.4108	3.4368	1.5193	2.2590	2.7748
H5	2.1724	2.3711	2.7729	1.0831		1.7550	3.2314	4.1969	2.1665	2.5647	3.6752
H6	2.1763	3.0268	2.3804	1.0856	1.7550		2.9985	3.9676	2.1389	2.6995	3.2813
C7	2.6249	3.1341	3.5009	2.4108	3.2314	2.9985		1.0674	1.3115	2.0972	1.8358
H8	3.6591	4.0881	4.5202	3.4368	4.1969	3.9676	1.0674		2.1281	2.5316	2.5287
C9	2.4758	2.9958	3.3557	1.5193	2.1665	2.1389	1.3115	2.1281		1.0715	2.6643
H10	3.4732	3.9032	4.3278	2.2590	2.5647	2.6995	2.0972	2.5316	1.0715		3.6972
S11	1.9061	2.4463	2.4633	2.7748	3.6752	3.2813	1.8358	2.5287	2.6643	3.6972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.065	C1	C4	H6	110.226
C1	C4	C9	107.638	C1	S11	C7	89.074
H2	C1	H3	110.613	H2	C1	C4	111.445
H2	C1	S11	106.848	H3	C1	C4	113.040
H3	C1	S11	108.112	C4	C1	S11	106.447
C4	C9	C7	116.584	C4	C9	H10	120.382
H5	C4	H6	108.042	H5	C4	C9	111.614
H6	C4	C9	109.259	C7	C9	H10	122.982
H8	C7	C9	126.599	H8	C7	S11	118.748
C9	C7	S11	114.648

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.655	-0.009	-0.137
2	H	0.260	0.058	0.117
3	H	0.257	0.069	0.122
4	C	-0.453	0.176	0.006
5	H	0.235	-0.011	0.047
6	H	0.242	-0.004	0.056
7	C	-0.548	-0.190	-0.295
8	H	0.266	0.210	0.251
9	C	-0.183	-0.200	-0.095
10	H	0.244	0.126	0.115
11	S	0.334	-0.225	-0.189

	x	y	z	Total
	-2.312	-0.290	0.247	2.343
CHELPG	-2.161	-0.269	0.244	2.192
AIM
ESP	-2.269	-0.312	0.277	2.308

	x	y	z
x	9.508	0.433	-0.155
y	0.433	8.016	0.078
z	-0.155	0.078	4.339

<r²>	131.544
(<r²>)^1/2	11.469

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

using model chemistry: HF/3-21G

States and conformations

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