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	hartrees
Energy at 0K	-628.983114
Energy at 298.15K	-628.990346
Nuclear repulsion energy	286.516432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3041	4.70
2	A	3069	3027	0.82
3	A	3061	3019	7.11
4	A	3008	2967	24.49
5	A	2992	2951	14.39
6	A	2988	2947	3.18
7	A	1782	1757	183.16
8	A	1453	1433	2.30
9	A	1401	1382	4.80
10	A	1399	1380	13.28
11	A	1257	1239	5.34
12	A	1253	1236	21.12
13	A	1185	1169	4.00
14	A	1179	1163	27.28
15	A	1124	1109	3.45
16	A	1101	1086	58.15
17	A	1060	1045	3.99
18	A	982	968	10.41
19	A	948	935	0.60
20	A	846	835	8.45
21	A	803	792	1.92
22	A	763	753	0.53
23	A	706	696	6.14
24	A	655	646	0.89
25	A	542	534	4.60
26	A	470	463	3.77
27	A	430	424	3.02
28	A	414	408	4.29
29	A	181	179	2.71
30	A	68	67	11.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.182	-0.084	-0.012
C2	-0.516	1.283	-0.205
H3	-1.119	2.061	0.289
H4	-0.530	1.488	-1.292
C5	0.924	1.200	0.297
H6	0.981	1.347	1.388
H7	1.597	1.922	-0.187
C8	-0.144	-1.214	0.151
S9	1.516	-0.501	-0.141
H10	-0.356	-2.020	-0.568
O11	-2.384	-0.283	0.009
H12	-0.242	-1.634	1.168

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5327	2.1673	2.1290	2.4864	2.9481	3.4320	1.5426	2.7328	2.1768	1.2188	2.1631
C2	1.5327		1.1014	1.1062	1.5274	2.1873	2.2076	2.5489	2.7043	3.3264	2.4472	3.2355
H3	2.1673	1.1014		1.7813	2.2174	2.4760	2.7610	3.4196	3.7001	4.2392	2.6787	3.8984
H4	2.1290	1.1062	1.7813		2.1732	3.0802	2.4360	3.0867	3.0766	3.5858	2.8750	3.9849
C5	2.4864	1.5274	2.2174	2.1732		1.1027	1.0992	2.6436	1.8532	3.5713	3.6374	3.1864
H6	2.9481	2.1873	2.4760	3.0802	1.1027		1.7866	3.0586	2.4574	4.1172	3.9861	3.2304
H7	3.4320	2.2076	2.7610	2.4360	1.0992	1.7866		3.6024	2.4246	4.4154	4.5555	4.2269
C8	1.5426	2.5489	3.4196	3.0867	2.6436	3.0586	3.6024		1.8297	1.1007	2.4300	1.1049
S9	2.7328	2.7043	3.7001	3.0766	1.8532	2.4574	2.4246	1.8297		2.4479	3.9091	2.4674
H10	2.1768	3.3264	4.2392	3.5858	3.5713	4.1172	4.4154	1.1007	2.4479		2.7321	1.7816
O11	1.2188	2.4472	2.6787	2.8750	3.6374	3.9861	4.5555	2.4300	3.9091	2.7321		2.7852
H12	2.1631	3.2355	3.8984	3.9849	3.1864	3.2304	4.2269	1.1049	2.4674	1.7816	2.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.635	C1	C2	H4	106.439
C1	C2	C5	108.678	C1	C8	S9	107.959
C1	C8	H10	109.743	C1	C8	H12	108.439
C2	C1	C8	111.948	C2	C1	O11	125.205
C2	C5	H6	111.510	C2	C5	H7	113.376
C2	C5	S9	105.844	H3	C2	H4	107.587
H3	C2	C5	114.043	H4	C2	C5	110.186
C5	S9	C8	91.741	H6	C5	H7	108.465
H6	C5	S9	109.863	H7	C5	S9	107.666
C8	C1	O11	122.847	S9	C8	H10	110.836
S9	C8	H12	112.070	H10	C8	H12	107.757

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

using model chemistry: PBEPBE/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	0.401
2	C	-0.291
3	H	0.157
4	H	0.173
5	C	-0.393
6	H	0.162
7	H	0.163
8	C	-0.447
9	S	0.100
10	H	0.185
11	O	-0.392
12	H	0.181

	x	y	z	Total
	0.822	1.295	0.368	1.577
CHELPG
AIM
ESP

	x	y	z
x	10.178	0.086	-0.209
y	0.086	9.289	0.024
z	-0.209	0.024	6.485

<r²>	187.703
(<r²>)^1/2	13.700

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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