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	hartrees
Energy at 0K	-627.740197
Energy at 298.15K	-627.747579
HF Energy	-627.194907
Nuclear repulsion energy	281.800099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3057	6.43
2	A	3185	3048	0.80
3	A	3138	3003	10.38
4	A	3120	2985	15.01
5	A	3114	2979	8.08
6	A	3069	2936	5.56
7	A	1642	1571	73.73
8	A	1555	1488	2.52
9	A	1530	1464	8.19
10	A	1525	1459	8.64
11	A	1367	1308	3.92
12	A	1349	1291	17.55
13	A	1288	1232	7.56
14	A	1256	1201	11.83
15	A	1203	1151	1.89
16	A	1169	1119	53.53
17	A	1128	1080	6.25
18	A	1032	987	10.60
19	A	1021	977	0.66
20	A	916	876	6.53
21	A	868	831	0.47
22	A	773	740	0.37
23	A	733	701	6.49
24	A	653	624	0.83
25	A	562	538	2.58
26	A	485	464	4.47
27	A	436	418	0.70
28	A	428	409	7.75
29	A	174	166	2.23
30	A	54	52	12.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.180	-0.097	-0.011
C2	-0.545	1.286	-0.210
H3	-1.157	2.039	0.306
H4	-0.565	1.514	-1.288
C5	0.905	1.248	0.298
H6	0.966	1.390	1.382
H7	1.553	1.972	-0.205
C8	-0.161	-1.237	0.155
S9	1.565	-0.502	-0.138
H10	-0.355	-2.023	-0.582
O11	-2.420	-0.301	0.005
H12	-0.232	-1.660	1.164

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5345	2.1590	2.1453	2.5003	2.9593	3.4329	1.5377	2.7778	2.1722	1.2573	2.1732
C2	1.5345		1.0984	1.1021	1.5369	2.1974	2.2071	2.5778	2.7671	3.3355	2.4662	3.2657
H3	2.1590	1.0984		1.7791	2.2083	2.4670	2.7579	3.4268	3.7500	4.2345	2.6762	3.9079
H4	2.1453	1.1021	1.7791		2.1787	3.0805	2.4224	3.1322	3.1507	3.6128	2.8997	4.0245
C5	2.5003	1.5369	2.2083	2.1787		1.0954	1.0937	2.7080	1.9208	3.6142	3.6804	3.2405
H6	2.9593	2.1974	2.4670	3.0805	1.0954		1.7894	3.1111	2.5000	4.1537	4.0280	3.2842
H7	3.4329	2.2071	2.7579	2.4224	1.0937	1.7894		3.6558	2.4755	4.4432	4.5823	4.2722
C8	1.5377	2.5778	3.4268	3.1322	2.7080	3.1111	3.6558		1.8990	1.0949	2.4496	1.0968
S9	2.7778	2.7671	3.7500	3.1507	1.9208	2.5000	2.4755	1.8990		2.4891	3.9932	2.5029
H10	2.1722	3.3355	4.2345	3.6128	3.6142	4.1537	4.4432	1.0949	2.4891		2.7528	1.7881
O11	1.2573	2.4662	2.6762	2.8997	3.6804	4.0280	4.5823	2.4496	3.9932	2.7528		2.8246
H12	2.1732	3.2657	3.9079	4.0245	3.2405	3.2842	4.2722	1.0968	2.5029	1.7881	2.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.047	C1	C2	H4	107.781
C1	C2	C5	108.989	C1	C8	S9	107.390
C1	C8	H10	110.065	C1	C8	H12	110.035
C2	C1	C8	114.084	C2	C1	O11	123.803
C2	C5	H6	112.102	C2	C5	H7	112.989
C2	C5	S9	105.776	H3	C2	H4	107.899
H3	C2	C5	112.794	H4	C2	C5	110.202
C5	S9	C8	90.295	H6	C5	H7	109.652
H6	C5	S9	108.863	H7	C5	S9	107.197
C8	C1	O11	122.110	S9	C8	H10	109.537
S9	C8	H12	110.455	H10	C8	H12	109.339

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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