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	hartrees
Energy at 0K	-627.051593
Energy at 298.15K	-627.058910
Nuclear repulsion energy	285.913399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3057	1.79
2	A	3095	3032	0.55
3	A	3072	3009	3.19
4	A	3038	2976	15.65
5	A	3021	2959	7.57
6	A	2979	2919	3.10
7	A	1737	1701	151.93
8	A	1468	1438	8.33
9	A	1416	1388	5.49
10	A	1415	1386	32.16
11	A	1290	1264	17.44
12	A	1265	1239	13.94
13	A	1221	1197	17.01
14	A	1200	1176	26.66
15	A	1162	1139	43.94
16	A	1145	1122	6.87
17	A	1069	1047	3.69
18	A	1027	1006	19.33
19	A	964	944	0.86
20	A	869	852	12.62
21	A	833	816	1.51
22	A	782	766	0.97
23	A	728	713	6.49
24	A	646	633	0.92
25	A	559	548	5.41
26	A	476	466	4.50
27	A	439	430	2.04
28	A	421	412	7.68
29	A	181	177	3.45
30	A	64	63	15.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.167	-0.091	-0.014
C2	-0.524	1.257	-0.228
H3	-1.154	2.042	0.223
H4	-0.513	1.432	-1.324
C5	0.887	1.226	0.304
H6	0.923	1.360	1.398
H7	1.558	1.957	-0.170
C8	-0.161	-1.211	0.129
S9	1.542	-0.495	-0.127
H10	-0.358	-1.997	-0.618
O11	-2.385	-0.287	0.029
H12	-0.257	-1.664	1.133

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5080	2.1462	2.1128	2.4606	2.9092	3.4119	1.5122	2.7407	2.1569	1.2347	2.1491
C2	1.5080		1.1034	1.1105	1.5086	2.1788	2.1975	2.5197	2.7105	3.2809	2.4315	3.2331
H3	2.1462	1.1034		1.7826	2.2001	2.4820	2.7420	3.4029	3.7188	4.2019	2.6418	3.9204
H4	2.1128	1.1105	1.7826		2.1573	3.0785	2.4280	3.0371	3.0611	3.5044	2.8798	3.9611
C5	2.4606	1.5086	2.2001	2.1573		1.1028	1.0993	2.6591	1.8913	3.5759	3.6158	3.2170
H6	2.9092	2.1788	2.4820	3.0785	1.1028		1.7944	3.0649	2.4796	4.1194	3.9404	3.2564
H7	3.4119	2.1975	2.7420	2.4280	1.0993	1.7944		3.6169	2.4526	4.4160	4.5412	4.2547
C8	1.5122	2.5197	3.4029	3.0371	2.6591	3.0649	3.6169		1.8648	1.1020	2.4101	1.1052
S9	2.7407	2.7105	3.7188	3.0611	1.8913	2.4796	2.4526	1.8648		2.4704	3.9351	2.4872
H10	2.1569	3.2809	4.2019	3.5044	3.5759	4.1194	4.4160	1.1020	2.4704		2.7297	1.7854
O11	1.2347	2.4315	2.6418	2.8798	3.6158	3.9404	4.5412	2.4101	3.9351	2.7297		2.7646
H12	2.1491	3.2331	3.9204	3.9611	3.2170	3.2564	4.2547	1.1052	2.4872	1.7854	2.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.571	C1	C2	H4	106.596
C1	C2	C5	109.314	C1	C8	S9	108.043
C1	C8	H10	110.205	C1	C8	H12	109.404
C2	C1	C8	113.085	C2	C1	O11	124.580
C2	C5	H6	112.165	C2	C5	H7	113.916
C2	C5	S9	105.175	H3	C2	H4	107.252
H3	C2	C5	113.867	H4	C2	C5	109.976
C5	S9	C8	90.130	H6	C5	H7	109.143
H6	C5	S9	108.959	H7	C5	S9	107.200
C8	C1	O11	122.331	S9	C8	H10	110.073
S9	C8	H12	111.147	H10	C8	H12	107.971

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

using model chemistry: LSDA/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
1	C	0.327
2	C	-0.375
3	H	0.215
4	H	0.230
5	C	-0.567
6	H	0.215
7	H	0.218
8	C	-0.643
9	S	0.233
10	H	0.246
11	O	-0.342
12	H	0.243

	x	y	z	Total
	0.910	1.427	0.317	1.721
CHELPG
AIM
ESP

	x	y	z
x	10.035	0.111	-0.266
y	0.111	9.029	0.043
z	-0.266	0.043	6.171

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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