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	hartrees
Energy at 0K	-50.933363
Energy at 298.15K	-50.941035
Nuclear repulsion energy	120.030803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3365	3034	27.95
2	A	3360	3029	5.10
3	A	3326	2998	22.72
4	A	3285	2962	10.70
5	A	3284	2960	64.44
6	A	3247	2927	20.32
7	A	1873	1689	230.74
8	A	1634	1473	2.96
9	A	1604	1445	11.90
10	A	1600	1442	14.11
11	A	1466	1321	12.33
12	A	1429	1288	19.50
13	A	1383	1246	32.10
14	A	1355	1221	16.77
15	A	1303	1175	9.91
16	A	1278	1152	25.30
17	A	1192	1074	2.25
18	A	1093	985	0.89
19	A	1083	976	9.98
20	A	976	880	10.47
21	A	922	831	0.77
22	A	847	763	4.86
23	A	794	716	8.96
24	A	708	638	4.79
25	A	612	551	4.12
26	A	504	454	11.49
27	A	481	434	0.18
28	A	459	414	14.85
29	A	176	158	1.93
30	A	60	54	21.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.938	-0.030	-0.023
C2	0.006	-1.221	-0.252
H3	0.409	-2.102	0.237
H4	-0.027	-1.415	-1.323
C5	-1.396	-0.844	0.262
H6	-1.485	-0.981	1.334
H7	-2.188	-1.389	-0.235
C8	0.221	1.327	0.011
S9	-1.618	0.992	-0.141
H10	0.549	1.943	-0.818
O11	2.154	-0.129	0.120
H12	0.445	1.839	0.939

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5296	2.1544	2.1308	2.4885	2.9360	3.4152	1.5354	2.7554	2.1630	1.2281	2.1591
C2	1.5296		1.0854	1.0894	1.5401	2.1903	2.2002	2.5701	2.7467	3.2600	2.4381	3.3123
H3	2.1544	1.0854		1.7601	2.2003	2.4593	2.7339	3.4416	3.7179	4.1832	2.6368	4.0030
H4	2.1308	1.0894	1.7601		2.1712	3.0623	2.4194	3.0587	3.1176	3.4444	2.9141	3.9907
C5	2.4885	1.5401	2.2003	2.1712		1.0844	1.0823	2.7181	1.8924	3.5662	3.6242	3.3228
H6	2.9360	2.1903	2.4593	3.0623	1.0844		1.7671	3.1605	2.4670	4.1620	3.9304	3.4396
H7	3.4152	2.2002	2.7339	2.4194	1.0823	1.7671		3.6380	2.4497	4.3512	4.5349	4.3271
C8	1.5354	2.5701	3.4416	3.0587	2.7181	3.1605	3.6380		1.8749	1.0836	2.4229	1.0839
S9	2.7554	2.7467	3.7179	3.1176	1.8924	2.4670	2.4497	1.8749		2.4614	3.9437	2.4774
H10	2.1630	3.2600	4.1832	3.4444	3.5662	4.1620	4.3512	1.0836	2.4614		2.7841	1.7634
O11	1.2281	2.4381	2.6368	2.9141	3.6242	3.9304	4.5349	2.4229	3.9437	2.7841		2.7327
H12	2.1591	3.3123	4.0030	3.9907	3.3228	3.4396	4.3271	1.0839	2.4774	1.7634	2.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.773	C1	C2	H4	107.714
C1	C2	C5	108.317	C1	C8	S9	107.380
C1	C8	H10	110.164	C1	C8	H12	109.835
C2	C1	C8	113.970	C2	C1	O11	123.917
C2	C5	H6	111.965	C2	C5	H7	112.903
C2	C5	S9	105.844	H3	C2	H4	108.059
H3	C2	C5	112.719	H4	C2	C5	110.142
C5	S9	C8	92.359	H6	C5	H7	109.286
H6	C5	S9	108.895	H7	C5	S9	107.744
C8	C1	O11	122.113	S9	C8	H10	109.694
S9	C8	H12	110.864	H10	C8	H12	108.896

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

using model chemistry: HF/CEP-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	-0.108
2	C	-0.014
3	H	0.160
4	H	0.135
5	C	-0.456
6	H	0.157
7	H	0.182
8	C	-0.385
9	S	0.134
10	H	0.187
11	O	-0.177
12	H	0.185

	x	y	z	Total
	-1.861	-1.327	-0.027	2.286
CHELPG
AIM
ESP

	x	y	z
x	9.950	0.044	0.322
y	0.044	8.856	-0.401
z	0.322	-0.401	5.299

<r²>	135.744
(<r²>)^1/2	11.651

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

using model chemistry: HF/CEP-31G

States and conformations

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