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	hartrees
Energy at 0K	-627.358626
Energy at 298.15K	-627.366578
Nuclear repulsion energy	293.144445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	2974	15.59
2	A	3281	2962	12.45
3	A	3260	2942	30.93
4	A	3232	2917	22.95
5	A	3212	2899	28.40
6	A	3198	2887	10.55
7	A	2012	1816	460.01
8	A	1636	1477	0.10
9	A	1618	1461	5.22
10	A	1590	1435	8.04
11	A	1488	1343	1.03
12	A	1450	1309	1.31
13	A	1437	1297	12.64
14	A	1358	1226	2.42
15	A	1303	1176	1.53
16	A	1220	1101	19.43
17	A	1178	1063	91.52
18	A	1131	1021	5.67
19	A	1101	994	11.71
20	A	979	883	11.89
21	A	944	852	4.98
22	A	909	821	10.53
23	A	757	683	4.42
24	A	685	618	39.03
25	A	653	589	10.31
26	A	525	474	0.57
27	A	513	463	4.10
28	A	443	400	4.43
29	A	243	219	1.79
30	A	130	117	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.418	0.191
H2	-0.570	2.245	-0.343
H3	-0.124	1.662	1.251
C4	1.284	1.060	-0.285
H5	2.032	1.745	0.099
H6	1.325	1.099	-1.369
C7	1.566	-0.374	0.181
H8	1.854	-0.401	1.225
H9	2.344	-0.849	-0.401
C10	-0.996	0.187	0.019
O11	-2.175	0.179	-0.057
S12	0.008	-1.292	-0.040

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0824	1.0879	1.5252	2.1785	2.1495	2.4605	2.8766	3.3998	1.5198	2.4119	2.7225
H2	1.0824		1.7544	2.2017	2.6864	2.4408	3.4204	3.9162	4.2507	2.1320	2.6310	3.5967
H3	1.0879	1.7544		2.1692	2.4463	3.0462	2.8547	2.8587	3.8893	2.1095	2.8482	3.2264
C4	1.5252	2.2017	2.1692		1.0841	1.0853	1.5338	2.1765	2.1864	2.4600	3.5767	2.6869
H5	2.1785	2.6864	2.4463	1.0841		1.7524	2.1711	2.4297	2.6601	3.4056	4.4913	3.6521
H6	2.1495	2.4408	3.0462	1.0853	1.7524		2.1516	3.0422	2.4020	2.8533	3.8487	3.0356
C7	2.4605	3.4204	2.8547	1.5338	2.1711	2.1516		1.0830	1.0811	2.6277	3.7894	1.8219
H8	2.8766	3.9162	2.8587	2.1765	2.4297	3.0422	1.0830		1.7559	3.1498	4.2679	2.4088
H9	3.3998	4.2507	3.8893	2.1864	2.6601	2.4020	1.0811	1.7559		3.5217	4.6469	2.4045
C10	1.5198	2.1320	2.1095	2.4600	3.4056	2.8533	2.6277	3.1498	3.5217		1.1817	1.7887
O11	2.4119	2.6310	2.8482	3.5767	4.4913	3.8487	3.7894	4.2679	4.6469	1.1817		2.6327
S12	2.7225	3.5967	3.2264	2.6869	3.6521	3.0356	1.8219	2.4088	2.4045	1.7887	2.6327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.106	C1	C4	H6	109.709
C1	C4	C7	107.096	C1	C10	O11	125.990
C1	C10	S12	110.484	H2	C1	H3	107.872
H2	C1	C4	114.127	H2	C1	C10	108.866
H3	C1	C4	111.123	H3	C1	C10	106.812
C4	C1	C10	107.780	C4	C7	H8	111.389
C4	C7	H9	112.306	C4	C7	S12	106.076
H5	C4	H6	107.758	H5	C4	C7	110.881
H6	C4	C7	109.270	C7	S12	C10	93.395
H8	C7	H9	108.458	H8	C7	S12	109.385
H9	C7	S12	109.167	O11	C10	S12	123.523

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: HF/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	CHELPG
1	C	-0.294	-0.020
2	H	0.173	0.041
3	H	0.163	0.038
4	C	-0.253	-0.091
5	H	0.143	0.046
6	H	0.148	0.035
7	C	-0.403	0.004
8	H	0.159	0.050
9	H	0.165	0.089
10	C	0.351	0.567
11	O	-0.508	-0.507
12	S	0.156	-0.253

	x	y	z	Total
	4.060	1.958	0.413	4.526
CHELPG
AIM
ESP

	x	y	z
x	9.569	-0.261	0.149
y	-0.261	8.663	0.117
z	0.149	0.117	6.173

<r²>	177.392
(<r²>)^1/2	13.319

All results from a given calculation for C4H6OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)