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	hartrees
Energy at 0K	-626.176677
Energy at 298.15K	-626.184250
Nuclear repulsion energy	287.014032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3060	3.64
2	A	3167	3023	4.32
3	A	3158	3014	7.52
4	A	3130	2988	9.95
5	A	3105	2964	13.31
6	A	3076	2936	3.00
7	A	1813	1731	287.20
8	A	1540	1470	3.27
9	A	1531	1462	13.34
10	A	1505	1436	14.39
11	A	1402	1338	0.34
12	A	1361	1299	15.14
13	A	1330	1269	3.56
14	A	1294	1236	2.14
15	A	1217	1162	2.89
16	A	1166	1113	3.58
17	A	1070	1022	6.40
18	A	1050	1002	3.36
19	A	1024	977	82.64
20	A	926	884	17.56
21	A	880	840	11.90
22	A	850	812	29.09
23	A	669	638	4.82
24	A	607	579	4.85
25	A	572	546	52.31
26	A	480	458	3.99
27	A	456	436	1.81
28	A	384	366	4.82
29	A	244	233	1.72
30	A	119	114	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.168	1.415	0.220
H2	-0.654	2.264	-0.265
H3	-0.121	1.608	1.301
C4	1.229	1.116	-0.324
H5	1.955	1.866	0.002
H6	1.201	1.102	-1.418
C7	1.624	-0.275	0.189
H8	1.877	-0.257	1.251
H9	2.433	-0.723	-0.387
C10	-1.037	0.181	0.022
O11	-2.243	0.124	-0.068
S12	0.085	-1.342	-0.036

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0924	1.0991	1.5283	2.1807	2.1572	2.4629	2.8355	3.4205	1.5223	2.4609	2.7797
H2	1.0924		1.7790	2.2066	2.6528	2.4743	3.4416	3.8812	4.2975	2.1379	2.6728	3.6881
H3	1.0991	1.7790		2.1690	2.4616	3.0652	2.7977	2.7343	3.8476	2.1245	2.9294	3.2454
C4	1.5283	2.2066	2.1690		1.0936	1.0945	1.5342	2.1876	2.1986	2.4753	3.6199	2.7259
H5	2.1807	2.6528	2.4616	1.0936		1.7803	2.1741	2.4640	2.6608	3.4335	4.5454	3.7128
H6	2.1572	2.4743	3.0652	1.0945	1.7803		2.1587	3.0707	2.4317	2.8160	3.8262	3.0214
C7	2.4629	3.4416	2.7977	1.5342	2.1741	2.1587		1.0915	1.0893	2.7046	3.8962	1.8859
H8	2.8355	3.8812	2.7343	2.1876	2.4640	3.0707	1.0915		1.7906	3.1927	4.3432	2.4583
H9	3.4205	4.2975	3.8476	2.1986	2.6608	2.4317	1.0893	1.7906		3.6086	4.7629	2.4535
C10	1.5223	2.1379	2.1245	2.4753	3.4335	2.8160	2.7046	3.1927	3.6086		1.2111	1.8918
O11	2.4609	2.6728	2.9294	3.6199	4.5454	3.8262	3.8962	4.3432	4.7629	1.2111		2.7514
S12	2.7797	3.6881	3.2454	2.7259	3.7128	3.0214	1.8859	2.4583	2.4535	1.8918	2.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.480	C1	C4	H6	109.553
C1	C4	C7	107.071	C1	C10	O11	128.033
C1	C10	S12	108.528	H2	C1	H3	108.536
H2	C1	C4	113.659	H2	C1	C10	108.580
H3	C1	C4	110.212	H3	C1	C10	107.171
C4	C1	C10	108.472	C4	C7	H8	111.742
C4	C7	H9	112.766	C4	C7	S12	105.229
H5	C4	H6	108.901	H5	C4	C7	110.537
H6	C4	C7	109.265	C7	S12	C10	91.439
H8	C7	H9	110.385	H8	C7	S12	108.338
H9	C7	S12	108.096	O11	C10	S12	123.430

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

using model chemistry: mPW1PW91/3-21G

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	-0.515
2	H	0.274
3	H	0.272
4	C	-0.455
5	H	0.248
6	H	0.254
7	C	-0.699
8	H	0.264
9	H	0.273
10	C	0.207
11	O	-0.430
12	S	0.307

	x	y	z	Total
	3.326	2.629	0.454	4.263
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	183.339
(<r²>)^1/2	13.540

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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