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	hartrees
Energy at 0K	-552.545120
Energy at 298.15K	-552.552290
HF Energy	-552.545120
Nuclear repulsion energy	217.887224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3048	7.96
2	A	3330	3013	3.84
3	A	3265	2953	15.73
4	A	3211	2905	55.77
5	A	3192	2888	9.16
6	A	3147	2847	44.52
7	A	1787	1616	12.92
8	A	1619	1465	0.72
9	A	1600	1448	2.41
10	A	1471	1330	0.39
11	A	1445	1307	3.29
12	A	1399	1265	14.90
13	A	1318	1192	2.53
14	A	1247	1128	1.86
15	A	1214	1098	0.43
16	A	1109	1003	5.49
17	A	1066	964	2.93
18	A	1057	956	2.29
19	A	970	877	2.65
20	A	926	837	1.44
21	A	852	770	21.57
22	A	769	696	50.25
23	A	746	675	12.20
24	A	705	638	4.58
25	A	543	491	0.36
26	A	442	400	1.31
27	A	168	152	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	-1.265	0.193
H2	-0.032	-1.546	1.236
H3	0.144	-2.139	-0.408
C4	-1.378	-0.579	-0.160
H5	-2.183	-0.971	0.449
H6	-1.643	-0.762	-1.198
C7	0.093	1.281	0.078
H8	0.444	2.288	0.164
C9	-1.165	0.899	0.051
H10	-1.986	1.586	0.116
S11	1.267	-0.029	-0.083

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0805	1.0786	1.5345	2.1670	2.1726	2.5526	3.5883	2.4375	3.4464	1.8282
H2	1.0805		1.7563	2.1674	2.3624	3.0226	3.0577	4.0102	2.9438	3.8581	2.3932
H3	1.0786	1.7563		2.1939	2.7416	2.3907	3.4547	4.4747	3.3396	4.3233	2.4123
C4	1.5345	2.1674	2.1939		1.0831	1.0868	2.3825	3.4126	1.5076	2.2655	2.7021
H5	2.1670	2.3624	2.7416	1.0831		1.7454	3.2229	4.1962	2.1659	2.5859	3.6155
H6	2.1726	3.0226	2.3907	1.0868	1.7454		2.9687	3.9392	2.1324	2.7127	3.2012
C7	2.5526	3.0577	3.4547	2.3825	3.2229	2.9687		1.0708	1.3143	2.1014	1.7662
H8	3.5883	4.0102	4.4747	3.4126	4.1962	3.9392	1.0708		2.1289	2.5301	2.4716
C9	2.4375	2.9438	3.3396	1.5076	2.1659	2.1324	1.3143	2.1289		1.0731	2.6057
H10	3.4464	3.8581	4.3233	2.2655	2.5859	2.7127	2.1014	2.5301	1.0731		3.6371
S11	1.8282	2.3932	2.4123	2.7021	3.6155	3.2012	1.7662	2.4716	2.6057	3.6371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.576	C1	C4	H6	110.806
C1	C4	C9	106.499	C1	S11	C7	90.480
H2	C1	H3	108.873	H2	C1	C4	110.764
H2	C1	S11	107.952	H3	C1	C4	113.039
H3	C1	S11	109.453	C4	C1	S11	106.617
C4	C9	C7	115.022	C4	C9	H10	121.868
H5	C4	H6	107.103	H5	C4	C9	112.411
H6	C4	C9	109.487	C7	C9	H10	123.019
H8	C7	C9	126.093	H8	C7	S11	119.153
C9	C7	S11	114.739

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.449
2	H	0.559
3	H	0.477
4	C	-1.102
5	H	0.334
6	H	0.321
7	C	-0.900
8	H	0.677
9	C	0.104
10	H	0.636
11	S	-0.655

	x	y	z	Total
	-1.838	-0.378	0.200	1.887
CHELPG
AIM
ESP

	x	y	z
x	11.289	0.152	-0.083
y	0.152	9.575	0.060
z	-0.083	0.060	7.412

<r²>	127.007
(<r²>)^1/2	11.270

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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