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	hartrees
Energy at 0K	-629.384358
Energy at 298.15K	-629.391764
Nuclear repulsion energy	289.518408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3026	4.56
2	A	3159	3016	0.58
3	A	3149	3006	6.53
4	A	3093	2953	23.24
5	A	3082	2942	13.04
6	A	3075	2936	3.52
7	A	1867	1783	207.32
8	A	1497	1429	2.72
9	A	1447	1382	6.04
10	A	1444	1379	12.72
11	A	1306	1247	11.49
12	A	1299	1241	16.34
13	A	1230	1174	33.56
14	A	1226	1170	1.58
15	A	1166	1114	10.64
16	A	1153	1101	42.60
17	A	1100	1050	3.54
18	A	1011	965	8.51
19	A	979	935	0.80
20	A	876	836	7.67
21	A	834	796	2.02
22	A	803	767	0.71
23	A	736	703	5.66
24	A	689	658	0.81
25	A	558	533	4.26
26	A	485	463	4.91
27	A	446	426	4.99
28	A	425	405	3.65
29	A	190	181	2.51
30	A	69	66	11.64

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-0.084	-0.013
C2	-0.510	1.271	-0.209
H3	-1.110	2.046	0.271
H4	-0.508	1.466	-1.287
C5	0.915	1.182	0.306
H6	0.959	1.312	1.391
H7	1.584	1.908	-0.154
C8	-0.141	-1.202	0.159
S9	1.497	-0.493	-0.147
H10	-0.355	-2.010	-0.542
O11	-2.359	-0.278	0.006
H12	-0.232	-1.604	1.173

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5186	2.1492	2.1121	2.4589	2.9059	3.4007	1.5288	2.7007	2.1571	1.2060	2.1439
C2	1.5186		1.0915	1.0960	1.5177	2.1714	2.1893	2.5268	2.6723	3.3009	2.4218	3.2012
H3	2.1492	1.0915		1.7678	2.2020	2.4637	2.7306	3.3913	3.6629	4.2048	2.6522	3.8607
H4	2.1121	1.0960	1.7678		2.1556	3.0570	2.4200	3.0570	3.0266	3.5583	2.8531	3.9438
C5	2.4589	1.5177	2.2020	2.1556		1.0928	1.0896	2.6114	1.8300	3.5382	3.5975	3.1345
H6	2.9059	2.1714	2.4637	3.0570	1.0928		1.7701	3.0078	2.4316	4.0615	3.9309	3.1569
H7	3.4007	2.1893	2.7306	2.4200	1.0896	1.7701		3.5702	2.4025	4.3886	4.5114	4.1703
C8	1.5288	2.5268	3.3913	3.0570	2.6114	3.0078	3.5702		1.8111	1.0906	2.4073	1.0946
S9	2.7007	2.6723	3.6629	3.0266	1.8300	2.4316	2.4025	1.8111		2.4264	3.8650	2.4425
H10	2.1571	3.3009	4.2048	3.5583	3.5382	4.0615	4.3886	1.0906	2.4264		2.7043	1.7668
O11	1.2060	2.4218	2.6522	2.8531	3.5975	3.9309	4.5114	2.4073	3.8650	2.7043		2.7646
H12	2.1439	3.2012	3.8607	3.9438	3.1345	3.1569	4.1703	1.0946	2.4425	1.7668	2.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.771	C1	C2	H4	106.639
C1	C2	C5	108.158	C1	C8	S9	107.618
C1	C8	H10	109.734	C1	C8	H12	108.481
C2	C1	C8	112.023	C2	C1	O11	125.068
C2	C5	H6	111.526	C2	C5	H7	113.188
C2	C5	S9	105.548	H3	C2	H4	107.828
H3	C2	C5	114.117	H4	C2	C5	110.075
C5	S9	C8	91.648	H6	C5	H7	108.398
H6	C5	S9	110.027	H7	C5	S9	108.060
C8	C1	O11	122.909	S9	C8	H10	111.031
S9	C8	H12	112.037	H10	C8	H12	107.902

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-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	0.421
2	C	-0.302
3	H	0.164
4	H	0.178
5	C	-0.404
6	H	0.165
7	H	0.168
8	C	-0.457
9	S	0.116
10	H	0.190
11	O	-0.424
12	H	0.186

	x	y	z	Total
	1.024	1.296	0.403	1.700
CHELPG
AIM
ESP

	x	y	z
x	9.699	0.109	-0.204
y	0.109	8.929	0.037
z	-0.204	0.037	6.357

<r²>	184.184
(<r²>)^1/2	13.571

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

using model chemistry: B1B95/6-31G**

States and conformations

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