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	hartrees
Energy at 0K	-629.408819
Energy at 298.15K	-629.416454
Nuclear repulsion energy	292.454827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3022	8.02
2	A	3151	3014	6.04
3	A	3132	2997	17.15
4	A	3089	2955	18.64
5	A	3079	2946	24.09
6	A	3063	2930	6.03
7	A	1826	1747	428.53
8	A	1498	1433	0.75
9	A	1482	1418	8.28
10	A	1454	1391	9.59
11	A	1359	1300	0.15
12	A	1312	1255	7.24
13	A	1307	1250	4.60
14	A	1247	1193	2.20
15	A	1192	1140	1.43
16	A	1116	1068	14.81
17	A	1082	1035	60.40
18	A	1040	995	42.26
19	A	1031	986	2.57
20	A	933	892	7.69
21	A	873	835	8.41
22	A	840	804	11.58
23	A	707	677	1.95
24	A	640	612	39.40
25	A	601	575	9.91
26	A	480	459	0.59
27	A	474	454	2.12
28	A	407	389	3.54
29	A	229	219	1.29
30	A	132	126	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.115	1.413	0.191
H2	-0.578	2.250	-0.335
H3	-0.114	1.654	1.261
C4	1.279	1.058	-0.295
H5	2.037	1.755	0.071
H6	1.305	1.078	-1.388
C7	1.566	-0.362	0.192
H8	1.837	-0.378	1.251
H9	2.362	-0.845	-0.376
C10	-0.993	0.185	0.020
O11	-2.195	0.174	-0.053
S12	0.018	-1.292	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0911	1.0972	1.5183	2.1828	2.1499	2.4455	2.8537	3.3999	1.5187	2.4330	2.7184
H2	1.0911		1.7661	2.2065	2.6921	2.4547	3.4202	3.9053	4.2688	2.1356	2.6468	3.6031
H3	1.0972	1.7661		2.1715	2.4608	3.0600	2.8341	2.8170	3.8804	2.1142	2.8719	3.2247
C4	1.5183	2.2065	2.1715		1.0930	1.0940	1.5284	2.1819	2.1912	2.4533	3.5923	2.6778
H5	2.1828	2.6921	2.4608	1.0930		1.7672	2.1722	2.4454	2.6580	3.4125	4.5193	3.6564
H6	2.1499	2.4547	3.0600	1.0940	1.7672		2.1535	3.0601	2.4164	2.8383	3.8530	3.0123
C7	2.4455	3.4202	2.8341	1.5284	2.1722	2.1535		1.0931	1.0904	2.6224	3.8068	1.8207
H8	2.8537	3.9053	2.8170	2.1819	2.4454	3.0601	1.0931		1.7721	3.1368	4.2732	2.4125
H9	3.3999	4.2688	3.8804	2.1912	2.6580	2.4164	1.0904	1.7721		3.5316	4.6804	2.4087
C10	1.5187	2.1356	2.1142	2.4533	3.4125	2.8383	2.6224	3.1368	3.5316		1.2044	1.7910
O11	2.4330	2.6468	2.8719	3.5923	4.5193	3.8530	3.8068	4.2732	4.6804	1.2044		2.6543
S12	2.7184	3.6031	3.2247	2.6778	3.6564	3.0123	1.8207	2.4125	2.4087	1.7910	2.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.402	C1	C4	H6	109.704
C1	C4	C7	106.772	C1	C10	O11	126.239
C1	C10	S12	110.166	H2	C1	H3	107.623
H2	C1	C4	114.479	H2	C1	C10	108.725
H3	C1	C4	111.230	H3	C1	C10	106.729
C4	C1	C10	107.764	C4	C7	H8	111.594
C4	C7	H9	112.521	C4	C7	S12	105.846
H5	C4	H6	107.815	H5	C4	C7	110.831
H6	C4	C7	109.293	C7	S12	C10	93.112
H8	C7	H9	108.505	H8	C7	S12	109.217
H9	C7	S12	109.075	O11	C10	S12	123.593

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

using model chemistry: B1B95/6-31+G**

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	-0.279
2	H	0.197
3	H	0.201
4	C	-0.318
5	H	0.174
6	H	0.189
7	C	-0.467
8	H	0.205
9	H	0.200
10	C	0.084
11	O	-0.390
12	S	0.204

	x	y	z	Total
	4.059	1.725	0.398	4.428
CHELPG
AIM
ESP

	x	y	z
x	11.209	-0.493	0.113
y	-0.493	10.437	0.128
z	0.113	0.128	7.396

<r²>	177.700
(<r²>)^1/2	13.330

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

using model chemistry: B1B95/6-31+G**

States and conformations

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