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	hartrees
Energy at 0K	-629.399744
Energy at 298.15K	-629.407365
Nuclear repulsion energy	292.333744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3021	8.98
2	A	3156	3013	5.99
3	A	3139	2997	14.59
4	A	3093	2953	17.94
5	A	3085	2946	21.40
6	A	3068	2929	5.57
7	A	1857	1773	355.64
8	A	1504	1436	0.40
9	A	1488	1421	6.51
10	A	1461	1395	7.82
11	A	1364	1303	0.52
12	A	1315	1256	8.13
13	A	1308	1249	3.91
14	A	1250	1193	2.52
15	A	1194	1140	0.99
16	A	1118	1067	12.96
17	A	1082	1033	61.56
18	A	1041	994	43.16
19	A	1032	985	4.68
20	A	933	891	7.64
21	A	873	833	9.34
22	A	842	804	11.86
23	A	709	677	2.08
24	A	636	607	38.20
25	A	600	573	10.48
26	A	479	457	0.73
27	A	473	451	2.03
28	A	403	385	3.12
29	A	229	219	1.43
30	A	131	125	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	1.413	0.192
H2	-0.588	2.248	-0.333
H3	-0.120	1.654	1.262
C4	1.272	1.064	-0.295
H5	2.028	1.764	0.066
H6	1.295	1.081	-1.388
C7	1.568	-0.355	0.191
H8	1.840	-0.368	1.250
H9	2.367	-0.832	-0.377
C10	-0.998	0.183	0.020
O11	-2.197	0.165	-0.053
S12	0.027	-1.294	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0908	1.0968	1.5176	2.1826	2.1479	2.4461	2.8537	3.3999	1.5199	2.4332	2.7212
H2	1.0908		1.7652	2.2058	2.6907	2.4537	3.4207	3.9048	4.2688	2.1353	2.6467	3.6067
H3	1.0968	1.7652		2.1701	2.4611	3.0580	2.8337	2.8161	3.8791	2.1157	2.8733	3.2268
C4	1.5176	2.2058	2.1701		1.0925	1.0936	1.5284	2.1811	2.1904	2.4550	3.5912	2.6776
H5	2.1826	2.6907	2.4611	1.0925		1.7662	2.1722	2.4458	2.6554	3.4148	4.5189	3.6563
H6	2.1479	2.4537	3.0580	1.0936	1.7662		2.1522	3.0586	2.4151	2.8365	3.8485	3.0092
C7	2.4461	3.4207	2.8337	1.5284	2.1722	2.1522		1.0928	1.0901	2.6271	3.8081	1.8196
H8	2.8537	3.9048	2.8161	2.1811	2.4458	3.0586	1.0928		1.7712	3.1417	4.2752	2.4120
H9	3.3999	4.2688	3.8791	2.1904	2.6554	2.4151	1.0901	1.7712		3.5366	4.6823	2.4082
C10	1.5199	2.1353	2.1157	2.4550	3.4148	2.8365	2.6271	3.1417	3.5366		1.2011	1.7983
O11	2.4332	2.6467	2.8733	3.5912	4.5189	3.8485	3.8081	4.2752	4.6823	1.2011		2.6594
S12	2.7212	3.6067	3.2268	2.6776	3.6563	3.0092	1.8196	2.4120	2.4082	1.7983	2.6594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.472	C1	C4	H6	109.625
C1	C4	C7	106.846	C1	C10	O11	126.413
C1	C10	S12	109.901	H2	C1	H3	107.591
H2	C1	C4	114.501	H2	C1	C10	108.632
H3	C1	C4	111.194	H3	C1	C10	106.789
C4	C1	C10	107.844	C4	C7	H8	111.555
C4	C7	H9	112.471	C4	C7	S12	105.884
H5	C4	H6	107.793	H5	C4	C7	110.860
H6	C4	C7	109.215	C7	S12	C10	93.125
H8	C7	H9	108.463	H8	C7	S12	109.267
H9	C7	S12	109.125	O11	C10	S12	123.683

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-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	-0.276
2	H	0.166
3	H	0.165
4	C	-0.260
5	H	0.140
6	H	0.153
7	C	-0.405
8	H	0.166
9	H	0.168
10	C	0.249
11	O	-0.422
12	S	0.155

	x	y	z	Total
	3.668	1.820	0.392	4.113
CHELPG
AIM
ESP

	x	y	z
x	10.082	-0.426	0.137
y	-0.426	9.382	0.148
z	0.137	0.148	6.326

<r²>	177.279
(<r²>)^1/2	13.315

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

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

States and conformations

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