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	hartrees
Energy at 0K	-629.295348
Energy at 298.15K	-629.302938
Nuclear repulsion energy	288.064801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3052	7.38
2	A	3156	3010	7.46
3	A	3144	2998	17.56
4	A	3121	2976	12.19
5	A	3087	2945	20.89
6	A	3066	2924	5.55
7	A	1771	1689	328.34
8	A	1532	1461	1.43
9	A	1524	1453	10.80
10	A	1497	1428	12.16
11	A	1394	1329	0.39
12	A	1349	1287	6.79
13	A	1328	1267	7.06
14	A	1273	1214	1.96
15	A	1214	1158	2.95
16	A	1147	1093	7.87
17	A	1101	1050	22.69
18	A	1058	1009	33.03
19	A	1051	1003	53.59
20	A	939	896	15.66
21	A	892	850	7.75
22	A	860	820	16.98
23	A	672	641	4.35
24	A	616	587	25.35
25	A	590	563	31.00
26	A	476	454	2.12
27	A	466	444	0.93
28	A	396	378	3.29
29	A	225	215	1.89
30	A	124	118	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.147	1.420	0.186
H2	-0.613	2.248	-0.352
H3	-0.146	1.679	1.253
C4	1.261	1.092	-0.298
H5	1.994	1.821	0.060
H6	1.285	1.105	-1.392
C7	1.609	-0.310	0.201
H8	1.861	-0.320	1.263
H9	2.415	-0.774	-0.367
C10	-1.012	0.187	0.021
O11	-2.231	0.156	-0.046
S12	0.049	-1.334	-0.047

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0921	1.0984	1.5246	2.1820	2.1546	2.4655	2.8667	3.4177	1.5146	2.4475	2.7699
H2	1.0921		1.7658	2.2027	2.6737	2.4483	3.4338	3.9145	4.2779	2.1315	2.6618	3.6549
H3	1.0984	1.7658		2.1752	2.4546	3.0624	2.8547	2.8331	3.8989	2.1201	2.8898	3.2872
C4	1.5246	2.2027	2.1752		1.0936	1.0946	1.5287	2.1885	2.1950	2.4674	3.6236	2.7231
H5	2.1820	2.6737	2.4546	1.0936		1.7671	2.1703	2.4596	2.6630	3.4215	4.5418	3.7072
H6	2.1546	2.4483	3.0624	1.0946	1.7671		2.1550	3.0674	2.4198	2.8490	3.8826	3.0467
C7	2.4655	3.4338	2.8547	1.5287	2.1703	2.1550		1.0914	1.0888	2.6747	3.8760	1.8821
H8	2.8667	3.9145	2.8331	2.1885	2.4596	3.0674	1.0914		1.7798	3.1710	4.3217	2.4543
H9	3.4177	4.2779	3.8989	2.1950	2.6630	2.4198	1.0888	1.7798		3.5805	4.7484	2.4519
C10	1.5146	2.1315	2.1201	2.4674	3.4215	2.8490	2.6747	3.1710	3.5805		1.2204	1.8561
O11	2.4475	2.6618	2.8898	3.6236	4.5418	3.8826	3.8760	4.3217	4.7484	1.2204		2.7233
S12	2.7699	3.6549	3.2872	2.7231	3.7072	3.0467	1.8821	2.4543	2.4519	1.8561	2.7233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.841	C1	C4	H6	109.597
C1	C4	C7	107.700	C1	C10	O11	126.658
C1	C10	S12	110.115	H2	C1	H3	107.438
H2	C1	C4	113.627	H2	C1	C10	108.628
H3	C1	C4	111.003	H3	C1	C10	107.387
C4	C1	C10	108.556	C4	C7	H8	112.213
C4	C7	H9	112.899	C4	C7	S12	105.483
H5	C4	H6	107.715	H5	C4	C7	110.619
H6	C4	C7	109.352	C7	S12	C10	91.367
H8	C7	H9	109.442	H8	C7	S12	108.305
H9	C7	S12	108.261	O11	C10	S12	123.221

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

using model chemistry: B1B95/6-31G

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	-0.336
2	H	0.211
3	H	0.209
4	C	-0.323
5	H	0.181
6	H	0.191
7	C	-0.557
8	H	0.208
9	H	0.211
10	C	0.097
11	O	-0.393
12	S	0.301

	x	y	z	Total
	3.930	2.355	0.446	4.603
CHELPG
AIM
ESP

	x	y	z
x	10.282	-0.460	0.172
y	-0.460	9.293	0.190
z	0.172	0.190	6.007

<r²>	182.268
(<r²>)^1/2	13.501

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

using model chemistry: B1B95/6-31G

States and conformations

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