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	hartrees
Energy at 0K	-627.067743
Energy at 298.15K	-627.075269
Nuclear repulsion energy	288.321742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3051	4.04
2	A	3074	3012	3.08
3	A	3063	3001	11.36
4	A	3032	2970	10.08
5	A	3004	2943	16.20
6	A	2974	2914	3.46
7	A	1760	1724	299.62
8	A	1469	1439	3.87
9	A	1461	1431	16.32
10	A	1432	1403	17.18
11	A	1343	1316	0.25
12	A	1298	1272	9.92
13	A	1278	1252	3.66
14	A	1231	1206	2.06
15	A	1177	1153	2.21
16	A	1110	1088	24.14
17	A	1087	1065	13.39
18	A	1036	1015	79.53
19	A	1019	998	1.51
20	A	938	919	14.54
21	A	868	851	12.89
22	A	841	824	12.49
23	A	663	650	4.01
24	A	609	597	24.67
25	A	583	571	27.91
26	A	467	457	1.77
27	A	461	452	0.86
28	A	386	378	3.40
29	A	234	229	1.92
30	A	128	126	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.155	1.408	0.186
H2	-0.635	2.250	-0.340
H3	-0.149	1.661	1.268
C4	1.245	1.094	-0.302
H5	1.983	1.841	0.040
H6	1.258	1.094	-1.408
C7	1.608	-0.291	0.204
H8	1.850	-0.291	1.280
H9	2.435	-0.754	-0.354
C10	-1.014	0.183	0.020
O11	-2.235	0.142	-0.044
S12	0.065	-1.331	-0.048

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1032	1.1109	1.5154	2.1859	2.1534	2.4481	2.8465	3.4162	1.5056	2.4464	2.7574
H2	1.1032		1.7801	2.2078	2.6771	2.4621	3.4329	3.9064	4.2951	2.1319	2.6629	3.6600
H3	1.1109	1.7801		2.1750	2.4670	3.0764	2.8338	2.7943	3.8911	2.1191	2.8950	3.2755
C4	1.5154	2.2078	2.1750		1.1045	1.1063	1.5185	2.1882	2.1980	2.4571	3.6173	2.7083
H5	2.1859	2.6771	2.4670	1.1045		1.7833	2.1715	2.4705	2.6633	3.4252	4.5483	3.7077
H6	2.1534	2.4621	3.0764	1.1063	1.7833		2.1544	3.0820	2.4310	2.8344	3.8693	3.0255
C7	2.4481	3.4329	2.8338	1.5185	2.1715	2.1544		1.1034	1.1000	2.6707	3.8750	1.8772
H8	2.8465	3.9064	2.7943	2.1882	2.4705	3.0820	1.1034		1.7970	3.1650	4.3163	2.4562
H9	3.4162	4.2951	3.8911	2.1980	2.6633	2.4310	1.1000	1.7970		3.5934	4.7651	2.4582
C10	1.5056	2.1319	2.1191	2.4571	3.4252	2.8344	2.6707	3.1650	3.5934		1.2233	1.8601
O11	2.4464	2.6629	2.8950	3.6173	4.5483	3.8693	3.8750	4.3163	4.7651	1.2233		2.7309
S12	2.7574	3.6600	3.2755	2.7083	3.7077	3.0255	1.8772	2.4562	2.4582	1.8601	2.7309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.140	C1	C4	H6	109.457
C1	C4	C7	107.594	C1	C10	O11	127.084
C1	C10	S12	109.567	H2	C1	H3	107.024
H2	C1	C4	114.015	H2	C1	C10	108.627
H3	C1	C4	110.888	H3	C1	C10	107.205
C4	C1	C10	108.843	C4	C7	H8	112.174
C4	C7	H9	113.189	C4	C7	S12	105.306
H5	C4	H6	107.534	H5	C4	C7	110.768
H6	C4	C7	109.323	C7	S12	C10	91.219
H8	C7	H9	109.284	H8	C7	S12	108.164
H9	C7	S12	108.480	O11	C10	S12	123.340

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-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	-0.351
2	H	0.217
3	H	0.216
4	C	-0.338
5	H	0.187
6	H	0.199
7	C	-0.570
8	H	0.215
9	H	0.219
10	C	0.054
11	O	-0.342
12	S	0.292

	x	y	z	Total
	3.833	2.344	0.459	4.517
CHELPG
AIM
ESP

	x	y	z
x	10.484	-0.544	0.160
y	-0.544	9.640	0.209
z	0.160	0.209	6.183

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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