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	hartrees
Energy at 0K	-628.992843
Energy at 298.15K	-629.000289
Nuclear repulsion energy	289.125536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3024	10.32
2	A	3065	3014	7.70
3	A	3048	2998	16.07
4	A	3008	2958	18.21
5	A	3001	2951	22.78
6	A	2978	2929	6.74
7	A	1784	1754	319.25
8	A	1475	1451	0.32
9	A	1462	1437	6.10
10	A	1435	1411	6.73
11	A	1330	1308	0.56
12	A	1280	1259	7.52
13	A	1273	1252	5.12
14	A	1221	1201	2.36
15	A	1159	1140	1.82
16	A	1091	1073	5.62
17	A	1043	1026	33.97
18	A	1009	993	9.21
19	A	1002	986	59.36
20	A	908	893	9.23
21	A	852	838	8.44
22	A	819	805	16.60
23	A	678	667	2.11
24	A	604	594	32.46
25	A	580	571	14.71
26	A	465	458	1.42
27	A	460	453	1.43
28	A	381	375	3.65
29	A	227	223	1.39
30	A	127	125	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	1.424	0.192
H2	-0.602	2.266	-0.342
H3	-0.136	1.674	1.271
C4	1.277	1.082	-0.292
H5	2.034	1.792	0.084
H6	1.307	1.111	-1.395
C7	1.590	-0.348	0.186
H8	1.872	-0.368	1.253
H9	2.395	-0.819	-0.397
C10	-1.014	0.182	0.019
O11	-2.225	0.157	-0.055
S12	0.038	-1.310	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1018	1.1080	1.5287	2.1996	2.1650	2.4706	2.8903	3.4306	1.5335	2.4591	2.7496
H2	1.1018		1.7805	2.2216	2.7117	2.4673	3.4515	3.9497	4.3020	2.1549	2.6767	3.6453
H3	1.1080	1.7805		2.1885	2.4762	3.0836	2.8705	2.8633	3.9250	2.1366	2.9022	3.2643
C4	1.5287	2.2216	2.1885		1.1036	1.1043	1.5395	2.2003	2.2085	2.4815	3.6302	2.7058
H5	2.1996	2.7117	2.4762	1.1036		1.7833	2.1878	2.4611	2.6800	3.4480	4.5642	3.6910
H6	2.1650	2.4673	3.0836	1.1043	1.7833		2.1700	3.0853	2.4307	2.8726	3.8967	3.0506
C7	2.4706	3.4515	2.8705	1.5395	2.1878	2.1700		1.1037	1.1009	2.6624	3.8556	1.8400
H8	2.8903	3.9497	2.8633	2.2003	2.4611	3.0853	1.1037		1.7889	3.1869	4.3328	2.4347
H9	3.4306	4.3020	3.9250	2.2085	2.6800	2.4307	1.1009	1.7889		3.5780	4.7351	2.4341
C10	1.5335	2.1549	2.1366	2.4815	3.4480	2.8726	2.6624	3.1869	3.5780		1.2134	1.8268
O11	2.4591	2.6767	2.9022	3.6302	4.5642	3.8967	3.8556	4.3328	4.7351	1.2134		2.6973
S12	2.7496	3.6453	3.2643	2.7058	3.6910	3.0506	1.8400	2.4347	2.4341	1.8268	2.6973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.360	C1	C4	H6	109.571
C1	C4	C7	107.262	C1	C10	O11	126.687
C1	C10	S12	109.514	H2	C1	H3	107.363
H2	C1	C4	114.270	H2	C1	C10	108.606
H3	C1	C4	111.201	H3	C1	C10	106.863
C4	C1	C10	108.265	C4	C7	H8	111.641
C4	C7	H9	112.462	C4	C7	S12	106.039
H5	C4	H6	107.748	H5	C4	C7	110.652
H6	C4	C7	109.219	C7	S12	C10	93.118
H8	C7	H9	108.472	H8	C7	S12	109.024
H9	C7	S12	109.117	O11	C10	S12	123.794

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

using model chemistry: PBEPBEultrafine/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	-0.353
2	H	0.197
3	H	0.195
4	C	-0.319
5	H	0.172
6	H	0.183
7	C	-0.468
8	H	0.198
9	H	0.201
10	C	0.235
11	O	-0.386
12	S	0.144

	x	y	z	Total
	3.509	1.870	0.383	3.994
CHELPG
AIM
ESP

	x	y	z
x	10.427	-0.496	0.134
y	-0.496	9.794	0.165
z	0.134	0.165	6.401

<r²>	180.799
(<r²>)^1/2	13.446

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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