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	hartrees
Energy at 0K	-629.204741
Energy at 298.15K	-629.198090
HF Energy	-629.484025
Nuclear repulsion energy	290.733267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3018	10.13
2	A	3114	3005	9.13
3	A	3097	2989	18.06
4	A	3063	2956	17.08
5	A	3052	2945	22.46
6	A	3033	2927	6.84
7	A	1831	1767	349.10
8	A	1497	1444	0.09
9	A	1484	1432	3.93
10	A	1458	1407	5.35
11	A	1358	1311	1.09
12	A	1314	1268	4.27
13	A	1299	1254	8.73
14	A	1245	1202	1.85
15	A	1180	1139	1.90
16	A	1112	1073	6.76
17	A	1058	1021	42.49
18	A	1029	993	2.41
19	A	1021	985	54.22
20	A	915	883	8.88
21	A	865	835	5.62
22	A	833	804	17.52
23	A	689	665	2.49
24	A	618	596	31.63
25	A	596	575	18.60
26	A	482	466	1.82
27	A	473	456	1.37
28	A	396	382	3.39
29	A	224	216	1.22
30	A	130	125	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.126	1.421	0.191
H2	-0.584	2.258	-0.341
H3	-0.133	1.668	1.261
C4	1.283	1.074	-0.285
H5	2.033	1.770	0.102
H6	1.323	1.115	-1.378
C7	1.583	-0.361	0.179
H8	1.872	-0.394	1.233
H9	2.369	-0.836	-0.410
C10	-1.011	0.185	0.019
O11	-2.206	0.167	-0.057
S12	0.024	-1.302	-0.039

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0923	1.0982	1.5271	2.1884	2.1577	2.4690	2.8932	3.4172	1.5294	2.4412	2.7363
H2	1.0923		1.7655	2.2118	2.6984	2.4537	3.4390	3.9422	4.2773	2.1463	2.6612	3.6236
H3	1.0982	1.7655		2.1789	2.4581	3.0645	2.8690	2.8757	3.9139	2.1239	2.8788	3.2457
C4	1.5271	2.2118	2.1789		1.0940	1.0949	1.5378	2.1920	2.2000	2.4786	3.6117	2.6992
H5	2.1884	2.6984	2.4581	1.0940		1.7673	2.1799	2.4470	2.6769	3.4324	4.5341	3.6727
H6	2.1577	2.4537	3.0645	1.0949	1.7673		2.1619	3.0657	2.4160	2.8751	3.8856	3.0528
C7	2.4690	3.4390	2.8690	1.5378	2.1799	2.1619		1.0934	1.0910	2.6555	3.8322	1.8331
H8	2.8932	3.9422	2.8757	2.1920	2.4470	3.0657	1.0934		1.7728	3.1813	4.3134	2.4203
H9	3.4172	4.2773	3.9139	2.2000	2.6769	2.4160	1.0910	1.7728		3.5567	4.6963	2.4188
C10	1.5294	2.1463	2.1239	2.4786	3.4324	2.8751	2.6555	3.1813	3.5567		1.1972	1.8129
O11	2.4412	2.6612	2.8788	3.6117	4.5341	3.8856	3.8322	4.3134	4.6963	1.1972		2.6701
S12	2.7363	3.6236	3.2457	2.6992	3.6727	3.0528	1.8331	2.4203	2.4188	1.8129	2.6701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.301	C1	C4	H6	109.578
C1	C4	C7	107.271	C1	C10	O11	126.537
C1	C10	S12	109.582	H2	C1	H3	107.555
H2	C1	C4	114.110	H2	C1	C10	108.703
H3	C1	C4	110.975	H3	C1	C10	106.887
C4	C1	C10	108.352	C4	C7	H8	111.610
C4	C7	H9	112.454	C4	C7	S12	106.031
H5	C4	H6	107.716	H5	C4	C7	110.686
H6	C4	C7	109.265	C7	S12	C10	93.791
H8	C7	H9	108.430	H8	C7	S12	109.062
H9	C7	S12	109.174	O11	C10	S12	123.879

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

using model chemistry: G4

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	-0.296
2	H	0.139
3	H	0.139
4	C	-0.212
5	H	0.115
6	H	0.127
7	C	-0.218
8	H	0.136
9	H	0.138
10	C	0.365
11	O	-0.302
12	S	-0.132

	x	y	z	Total
	3.569	1.790	0.361	4.009
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>	179.265
(<r²>)^1/2	13.389

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

using model chemistry: G4

States and conformations

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