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	hartrees
Energy at 0K	-627.373978
Energy at 298.15K	-627.381713
Nuclear repulsion energy	289.788412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	2989	10.14
2	A	3290	2987	1.87
3	A	3270	2969	12.99
4	A	3222	2926	18.54
5	A	3219	2923	29.70
6	A	3200	2906	9.88
7	A	2027	1840	302.95
8	A	1597	1450	1.84
9	A	1551	1408	3.28
10	A	1549	1407	15.98
11	A	1431	1299	11.91
12	A	1402	1273	17.80
13	A	1339	1216	41.14
14	A	1321	1200	0.68
15	A	1269	1152	9.55
16	A	1251	1136	28.96
17	A	1175	1067	2.20
18	A	1060	962	4.70
19	A	1054	957	2.66
20	A	939	853	5.69
21	A	897	814	2.27
22	A	849	771	3.03
23	A	782	710	5.67
24	A	731	664	2.06
25	A	604	548	4.65
26	A	524	475	8.16
27	A	480	436	4.70
28	A	466	424	7.54
29	A	201	182	1.69
30	A	66	60	12.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-0.089	-0.015
C2	-0.520	1.268	-0.216
H3	-1.119	2.040	0.267
H4	-0.523	1.462	-1.292
C5	0.912	1.191	0.299
H6	0.958	1.329	1.380
H7	1.572	1.918	-0.168
C8	-0.149	-1.212	0.135
S9	1.501	-0.491	-0.134
H10	-0.352	-1.998	-0.590
O11	-2.341	-0.276	0.024
H12	-0.243	-1.638	1.135

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5186	2.1482	2.1110	2.4651	2.9134	3.4028	1.5266	2.7048	2.1554	1.1853	2.1416
C2	1.5186		1.0895	1.0935	1.5237	2.1753	2.1915	2.5327	2.6805	3.2918	2.3999	3.2170
H3	2.1482	1.0895		1.7660	2.2020	2.4613	2.7292	3.3966	3.6646	4.1984	2.6303	3.8797
H4	2.1110	1.0935	1.7660		2.1589	3.0568	2.4203	3.0544	3.0411	3.5345	2.8391	3.9472
C5	2.4651	1.5237	2.2020	2.1589		1.0907	1.0876	2.6319	1.8332	3.5432	3.5793	3.1680
H6	2.9134	2.1753	2.4613	3.0568	1.0907		1.7666	3.0381	2.4281	4.0817	3.9111	3.2099
H7	3.4028	2.1915	2.7292	2.4203	1.0876	1.7666		3.5852	2.4101	4.3834	4.4908	4.2000
C8	1.5266	2.5327	3.3966	3.0544	2.6319	3.0381	3.5852		1.8205	1.0883	2.3863	1.0908
S9	2.7048	2.6805	3.6646	3.0411	1.8332	2.4281	2.4101	1.8205		2.4315	3.8511	2.4427
H10	2.1554	3.2918	4.1984	3.5345	3.5432	4.0817	4.3834	1.0883	2.4315		2.7011	1.7658
O11	1.1853	2.3999	2.6303	2.8391	3.5793	3.9111	4.4908	2.3863	3.8511	2.7011		2.7373
H12	2.1416	3.2170	3.8797	3.9472	3.1680	3.2099	4.2000	1.0908	2.4427	1.7658	2.7373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.808	C1	C2	H4	106.697
C1	C2	C5	108.244	C1	C8	S9	107.497
C1	C8	H10	109.896	C1	C8	H12	108.664
C2	C1	C8	112.549	C2	C1	O11	124.678
C2	C5	H6	111.546	C2	C5	H7	113.059
C2	C5	S9	105.604	H3	C2	H4	107.991
H3	C2	C5	113.802	H4	C2	C5	110.067
C5	S9	C8	92.163	H6	C5	H7	108.388
H6	C5	S9	109.660	H7	C5	S9	108.492
C8	C1	O11	122.773	S9	C8	H10	110.899
S9	C8	H12	111.604	H10	C8	H12	108.254

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	0.154	0.607
2	C	-0.029	-0.126
3	H	0.066	0.065
4	H	0.077	0.035
5	C	-0.133	0.004
6	H	0.074	0.037
7	H	0.075	0.099
8	C	-0.106	0.007
9	S	-0.066	-0.290
10	H	0.096	0.071
11	O	-0.303	-0.559
12	H	0.094	0.051

	x	y	z	Total
	1.294	1.332	0.310	1.882
CHELPG
AIM
ESP

	x	y	z
x	9.288	0.204	-0.233
y	0.204	8.862	0.123
z	-0.233	0.123	6.027

<r²>	184.713
(<r²>)^1/2	13.591

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

using model chemistry: HF/cc-pVDZ

States and conformations

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