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	hartrees
Energy at 0K	-627.460474
Energy at 298.15K	-627.468445
Nuclear repulsion energy	294.090325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	2961	15.13
2	A	3249	2952	14.06
3	A	3224	2929	37.90
4	A	3199	2907	18.26
5	A	3180	2890	27.89
6	A	3168	2879	8.72
7	A	1973	1793	511.31
8	A	1627	1479	0.23
9	A	1611	1464	5.55
10	A	1584	1439	8.31
11	A	1480	1345	0.91
12	A	1443	1311	1.22
13	A	1426	1296	9.35
14	A	1353	1229	1.93
15	A	1293	1175	1.89
16	A	1212	1101	17.99
17	A	1165	1058	84.72
18	A	1121	1018	5.63
19	A	1095	995	10.27
20	A	972	884	9.80
21	A	936	850	4.86
22	A	901	819	12.48
23	A	750	681	3.91
24	A	681	619	40.48
25	A	652	592	10.26
26	A	524	476	0.70
27	A	512	466	3.60
28	A	444	404	4.37
29	A	246	223	1.52
30	A	132	120	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	1.413	0.193
H2	-0.565	2.245	-0.331
H3	-0.119	1.647	1.254
C4	1.282	1.054	-0.286
H5	2.030	1.738	0.093
H6	1.318	1.091	-1.369
C7	1.563	-0.377	0.180
H8	1.851	-0.406	1.221
H9	2.336	-0.855	-0.403
C10	-0.995	0.187	0.020
O11	-2.168	0.178	-0.060
S12	0.006	-1.284	-0.039

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0804	1.0863	1.5228	2.1746	2.1459	2.4557	2.8708	3.3941	1.5181	2.4068	2.7099
H2	1.0804		1.7520	2.1983	2.6777	2.4400	3.4155	3.9082	4.2462	2.1322	2.6299	3.5870
H3	1.0863	1.7520		2.1654	2.4446	3.0420	2.8429	2.8456	3.8774	2.1032	2.8424	3.2059
C4	1.5228	2.1983	2.1654		1.0824	1.0835	1.5309	2.1742	2.1836	2.4564	3.5670	2.6752
H5	2.1746	2.6777	2.4446	1.0824		1.7501	2.1680	2.4293	2.6582	3.4011	4.4813	3.6401
H6	2.1459	2.4400	3.0420	1.0835	1.7501		2.1476	3.0385	2.3991	2.8457	3.8343	3.0219
C7	2.4557	3.4155	2.8429	1.5309	2.1680	2.1476		1.0812	1.0792	2.6250	3.7802	1.8156
H8	2.8708	3.9082	2.8456	2.1742	2.4293	3.0385	1.0812		1.7536	3.1462	4.2588	2.4011
H9	3.3941	4.2462	3.8774	2.1836	2.6582	2.3991	1.0792	1.7536		3.5158	4.6338	2.3969
C10	1.5181	2.1322	2.1032	2.4564	3.4011	2.8457	2.6250	3.1462	3.5158		1.1754	1.7801
O11	2.4068	2.6299	2.8424	3.5670	4.4813	3.8343	3.7802	4.2588	4.6338	1.1754		2.6202
S12	2.7099	3.5870	3.2059	2.6752	3.6401	3.0219	1.8156	2.4011	2.3969	1.7801	2.6202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.061	C1	C4	H6	109.691
C1	C4	C7	107.059	C1	C10	O11	126.170
C1	C10	S12	110.242	H2	C1	H3	107.917
H2	C1	C4	114.148	H2	C1	C10	109.116
H3	C1	C4	111.083	H3	C1	C10	106.540
C4	C1	C10	107.760	C4	C7	H8	111.524
C4	C7	H9	112.411	C4	C7	S12	105.834
H5	C4	H6	107.800	H5	C4	C7	110.946
H6	C4	C7	109.263	C7	S12	C10	93.775
H8	C7	H9	108.530	H8	C7	S12	109.339
H9	C7	S12	109.130	O11	C10	S12	123.587

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.276
2	H	0.137
3	H	0.171
4	C	-0.002
5	H	0.125
6	H	0.153
7	C	-0.342
8	H	0.157
9	H	0.136
10	C	0.829
11	O	-0.823
12	S	-0.262

	x	y	z	Total
	4.222	1.773	0.400	4.597
CHELPG
AIM
ESP

	x	y	z
x	10.814	-0.246	0.097
y	-0.246	10.024	0.076
z	0.097	0.076	7.471

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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