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	hartrees
Energy at 0K	-624.103692
Energy at 298.15K	-624.111309
Nuclear repulsion energy	285.757340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3034	2.51
2	A	3329	3014	0.12
3	A	3297	2986	7.83
4	A	3280	2971	11.84
5	A	3272	2963	9.35
6	A	3218	2915	3.73
7	A	1945	1762	168.69
8	A	1643	1488	5.40
9	A	1609	1457	11.84
10	A	1598	1447	16.59
11	A	1468	1330	7.22
12	A	1427	1292	14.74
13	A	1369	1240	8.44
14	A	1340	1214	10.81
15	A	1316	1192	2.03
16	A	1222	1107	14.19
17	A	1191	1078	60.78
18	A	1070	969	1.69
19	A	1049	950	11.70
20	A	943	854	8.20
21	A	890	806	1.94
22	A	810	733	5.42
23	A	767	695	6.35
24	A	687	622	4.09
25	A	615	557	3.24
26	A	502	454	8.67
27	A	485	439	0.86
28	A	453	410	9.68
29	A	183	166	1.88
30	A	46	42	14.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.183	-0.108	-0.026
C2	-0.547	1.248	-0.299
H3	-1.176	2.029	0.105
H4	-0.483	1.370	-1.376
C5	0.858	1.252	0.300
H6	0.843	1.398	1.368
H7	1.513	1.969	-0.165
C8	-0.157	-1.241	0.006
S9	1.560	-0.478	-0.061
H10	-0.293	-1.883	-0.851
O11	-2.363	-0.290	0.138
H12	-0.275	-1.821	0.908

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5216	2.1404	2.1206	2.4740	2.8830	3.4056	1.5291	2.7676	2.1510	1.2057	2.1520
C2	1.5216		1.0807	1.0862	1.5272	2.1750	2.1865	2.5377	2.7338	3.1896	2.4195	3.3087
H3	2.1404	1.0807		1.7625	2.1857	2.4631	2.7027	3.4265	3.7142	4.1228	2.6054	4.0346
H4	2.1206	1.0862	1.7625		2.1492	3.0470	2.4094	2.9724	3.0521	3.3010	2.9302	3.9297
C5	2.4740	1.5272	2.1857	2.1492		1.0779	1.0764	2.7083	1.9020	3.5329	3.5752	3.3319
H6	2.8830	2.1750	2.4631	3.0470	1.0779		1.7677	3.1337	2.4651	4.1207	3.8262	3.4390
H7	3.4056	2.1865	2.7027	2.4094	1.0764	1.7677		3.6228	2.4501	4.3094	4.4966	4.3262
C8	1.5291	2.5377	3.4265	2.9724	2.7083	3.1337	3.6228		1.8799	1.0796	2.4062	1.0786
S9	2.7676	2.7338	3.7142	3.0521	1.9020	2.4651	2.4501	1.8799		2.4554	3.9325	2.4719
H10	2.1510	3.1896	4.1228	3.3010	3.5329	4.1207	4.3094	1.0796	2.4554		2.7938	1.7601
O11	1.2057	2.4195	2.6054	2.9302	3.5752	3.8262	4.4966	2.4062	3.9325	2.7938		2.7010
H12	2.1520	3.3087	4.0346	3.9297	3.3319	3.4390	4.3262	1.0786	2.4719	1.7601	2.7010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.499	C1	C2	H4	107.640
C1	C2	C5	108.473	C1	C8	S9	108.113
C1	C8	H10	109.884	C1	C8	H12	110.025
C2	C1	C8	112.572	C2	C1	O11	124.624
C2	C5	H6	112.055	C2	C5	H7	113.098
C2	C5	S9	105.203	H3	C2	H4	108.855
H3	C2	C5	112.758	H4	C2	C5	109.487
C5	S9	C8	91.470	H6	C5	H7	110.282
H6	C5	S9	108.445	H7	C5	S9	107.428
C8	C1	O11	122.802	S9	C8	H10	109.124
S9	C8	H12	110.391	H10	C8	H12	109.285

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

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	0.585	0.638	0.757
2	C	-0.538	-0.161	-0.345
3	H	0.274	0.077	0.134
4	H	0.272	0.049	0.113
5	C	-0.666	-0.011	-0.103
6	H	0.263	0.048	0.099
7	H	0.270	0.106	0.153
8	C	-0.792	-0.011	-0.174
9	S	0.285	-0.294	-0.289
10	H	0.293	0.077	0.114
11	O	-0.540	-0.578	-0.578
12	H	0.293	0.059	0.119

	x	y	z	Total
	0.832	1.490	-0.165	1.715
CHELPG	1.459	1.397	0.451	2.069
AIM
ESP	0.888	1.523	-0.151	1.770

	x	y	z
x	9.047	0.165	-0.290
y	0.165	8.419	0.190
z	-0.290	0.190	5.349

<r²>	189.829
(<r²>)^1/2	13.778

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

using model chemistry: HF/3-21G

States and conformations

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