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	hartrees
Energy at 0K	-629.358747
Energy at 298.15K	-629.365889
Nuclear repulsion energy	284.207343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3049	8.81
2	A	3024	3029	2.22
3	A	3018	3023	12.37
4	A	2971	2976	30.35
5	A	2958	2962	17.51
6	A	2950	2955	5.74
7	A	1742	1745	182.56
8	A	1423	1425	0.82
9	A	1372	1374	5.87
10	A	1367	1370	8.79
11	A	1247	1249	4.92
12	A	1231	1233	19.16
13	A	1169	1171	5.74
14	A	1153	1155	26.52
15	A	1111	1113	2.77
16	A	1073	1075	53.46
17	A	1036	1038	2.60
18	A	963	964	10.72
19	A	931	932	0.32
20	A	831	832	6.64
21	A	786	788	2.44
22	A	732	733	0.39
23	A	687	688	6.29
24	A	623	624	1.16
25	A	536	537	4.13
26	A	464	465	3.98
27	A	422	423	0.85
28	A	413	414	5.46
29	A	179	179	2.06
30	A	56	56	9.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.194	-0.091	-0.017
C2	-0.528	1.286	-0.223
H3	-1.146	2.072	0.253
H4	-0.529	1.474	-1.320
C5	0.914	1.221	0.300
H6	0.959	1.367	1.399
H7	1.593	1.948	-0.181
C8	-0.147	-1.228	0.125
S9	1.539	-0.499	-0.127
H10	-0.345	-2.018	-0.624
O11	-2.397	-0.289	0.032
H12	-0.255	-1.683	1.134

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5429	2.1799	2.1417	2.5029	2.9607	3.4571	1.5519	2.7652	2.1918	1.2201	2.1773
C2	1.5429		1.1077	1.1127	1.5353	2.2016	2.2223	2.5659	2.7322	3.3333	2.4571	3.2750
H3	2.1799	1.1077		1.7922	2.2297	2.4981	2.7762	3.4499	3.7367	4.2592	2.6806	3.9580
H4	2.1417	1.1127	1.7922		2.1841	3.1008	2.4544	3.0877	3.0967	3.5656	2.9025	4.0073
C5	2.5029	1.5353	2.2297	2.1841		1.1091	1.1053	2.6746	1.8790	3.5963	3.6486	3.2389
H6	2.9607	2.2016	2.4981	3.1008	1.1091		1.7986	3.0952	2.4795	4.1542	3.9838	3.2932
H7	3.4571	2.2223	2.7762	2.4544	1.1053	1.7986		3.6347	2.4484	4.4372	4.5792	4.2808
C8	1.5519	2.5659	3.4499	3.0877	2.6746	3.0952	3.6347		1.8543	1.1074	2.4392	1.1112
S9	2.7652	2.7322	3.7367	3.0967	1.8790	2.4795	2.4484	1.8543		2.4710	3.9444	2.4915
H10	2.1918	3.3333	4.2592	3.5656	3.5963	4.1542	4.4372	1.1074	2.4710		2.7623	1.7921
O11	1.2201	2.4571	2.6806	2.9025	3.6486	3.9838	4.5792	2.4392	3.9444	2.7623		2.7828
H12	2.1773	3.2750	3.9580	4.0073	3.2389	3.2932	4.2808	1.1112	2.4915	1.7921	2.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.560	C1	C2	H4	106.377
C1	C2	C5	108.803	C1	C8	S9	108.220
C1	C8	H10	109.887	C1	C8	H12	108.555
C2	C1	C8	112.012	C2	C1	O11	125.163
C2	C5	H6	111.710	C2	C5	H7	113.623
C2	C5	S9	105.866	H3	C2	H4	107.635
H3	C2	C5	114.069	H4	C2	C5	110.118
C5	S9	C8	91.514	H6	C5	H7	108.624
H6	C5	S9	109.441	H7	C5	S9	107.406
C8	C1	O11	122.825	S9	C8	H10	110.543
S9	C8	H12	111.855	H10	C8	H12	107.756

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

using model chemistry: BLYP/cc-pVDZ

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	0.014
2	C	0.054
3	H	0.020
4	H	0.043
5	C	-0.065
6	H	0.042
7	H	0.035
8	C	-0.038
9	S	-0.064
10	H	0.057
11	O	-0.158
12	H	0.059

	x	y	z	Total
	0.909	1.142	0.197	1.473
CHELPG
AIM
ESP

	x	y	z
x	10.386	0.145	-0.244
y	0.145	9.932	0.049
z	-0.244	0.049	6.480

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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