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	hartrees
Energy at 0K	-629.179802
Energy at 298.15K	-629.187257
HF Energy	-629.179802
Nuclear repulsion energy	290.182451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3022	4.50
2	A	3139	3017	0.44
3	A	3123	3002	7.40
4	A	3071	2952	24.11
5	A	3060	2941	13.65
6	A	3056	2938	3.50
7	A	1845	1773	234.84
8	A	1487	1429	2.86
9	A	1436	1380	1.79
10	A	1434	1378	18.70
11	A	1305	1255	14.11
12	A	1292	1242	9.67
13	A	1228	1180	9.31
14	A	1218	1171	23.24
15	A	1166	1121	8.04
16	A	1152	1108	41.23
17	A	1093	1050	2.30
18	A	1011	971	8.83
19	A	974	936	0.50
20	A	872	838	6.38
21	A	834	801	2.37
22	A	802	771	0.51
23	A	737	708	5.86
24	A	692	665	0.71
25	A	562	541	4.56
26	A	494	475	4.81
27	A	450	432	6.01
28	A	429	413	3.07
29	A	190	182	1.97
30	A	68	65	11.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.151	-0.078	-0.025
C2	-0.508	1.248	-0.265
H3	-1.091	2.064	0.159
H4	-0.428	1.385	-1.348
C5	0.898	1.163	0.338
H6	0.829	1.203	1.428
H7	1.569	1.953	0.007
C8	-0.161	-1.192	0.126
S9	1.503	-0.480	-0.137
H10	-0.357	-1.973	-0.608
O11	-2.349	-0.270	0.049
H12	-0.246	-1.631	1.122

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.4928	2.1507	2.1005	2.4230	2.7701	3.3950	1.4985	2.6871	2.1361	1.2157	2.1330
C2	1.4928		1.0892	1.0940	1.5327	2.1584	2.2108	2.4954	2.6548	3.2426	2.4068	3.2069
H3	2.1507	1.0892		1.7811	2.1914	2.4580	2.6674	3.3869	3.6460	4.1746	2.6541	3.9116
H4	2.1005	1.0940	1.7811		2.1563	3.0527	2.4793	2.9803	2.9446	3.4390	2.8951	3.9026
C5	2.4230	1.5327	2.1914	2.1563		1.0929	1.0882	2.5910	1.8144	3.5079	3.5613	3.1195
H6	2.7701	2.1584	2.4580	3.0527	1.0929		1.7692	2.9004	2.3954	3.9547	3.7650	3.0465
H7	3.3950	2.2108	2.6674	2.4793	1.0882	1.7692		3.5915	2.4382	4.4162	4.5055	4.1694
C8	1.4985	2.4954	3.3869	2.9803	2.5910	2.9004	3.5915		1.8291	1.0893	2.3759	1.0923
S9	2.6871	2.6548	3.6460	2.9446	1.8144	2.3954	2.4382	1.8291		2.4313	3.8627	2.4434
H10	2.1361	3.2426	4.1746	3.4390	3.5079	3.9547	4.4162	1.0893	2.4313		2.7018	1.7670
O11	1.2157	2.4068	2.6541	2.8951	3.5613	3.7650	4.5055	2.3759	3.8627	2.7018		2.7259
H12	2.1330	3.2069	3.9116	3.9026	3.1195	3.0465	4.1694	1.0923	2.4434	1.7670	2.7259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	111.856	C1	C2	H4	107.582
C1	C2	C5	106.417	C1	C8	S9	107.297
C1	C8	H10	110.269	C1	C8	H12	109.845
C2	C1	C8	113.074	C2	C1	O11	125.090
C2	C5	H6	109.443	C2	C5	H7	113.956
C2	C5	S9	104.650	H3	C2	H4	109.329
H3	C2	C5	112.292	H4	C2	C5	109.208
C5	S9	C8	90.652	H6	C5	H7	108.414
H6	C5	S9	108.391	H7	C5	S9	111.827
C8	C1	O11	121.836	S9	C8	H10	110.253
S9	C8	H12	110.999	H10	C8	H12	108.186

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.177
2	C	-0.185
3	H	0.117
4	H	0.123
5	C	-0.181
6	H	0.113
7	H	0.115
8	C	-0.160
9	S	-0.111
10	H	0.125
11	O	-0.252
12	H	0.119

	x	y	z	Total
	1.229	1.296	0.413	1.833
CHELPG
AIM
ESP

	x	y	z
x	10.753	0.082	-0.189
y	0.082	10.027	0.048
z	-0.189	0.048	7.068

<r²>	183.861
(<r²>)^1/2	13.560

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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