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	hartrees
Energy at 0K	-624.210237
Energy at 298.15K	-624.217948
Nuclear repulsion energy	289.086906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	2988	4.14
2	A	3292	2972	5.17
3	A	3291	2971	0.53
4	A	3248	2932	19.99
5	A	3237	2922	10.96
6	A	3221	2907	3.65
7	A	1947	1758	179.64
8	A	1649	1488	5.95
9	A	1607	1450	3.95
10	A	1605	1449	23.09
11	A	1464	1322	6.20
12	A	1448	1307	6.81
13	A	1392	1256	7.51
14	A	1353	1221	3.30
15	A	1313	1185	0.72
16	A	1245	1124	3.30
17	A	1190	1074	86.11
18	A	1087	981	0.73
19	A	1040	939	9.49
20	A	966	872	10.32
21	A	907	818	1.74
22	A	841	760	3.22
23	A	765	690	3.23
24	A	728	657	0.95
25	A	607	548	4.32
26	A	527	475	6.03
27	A	486	439	0.08
28	A	461	416	12.40
29	A	200	181	2.08
30	A	57	51	13.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	-0.090	-0.016
C2	-0.523	1.270	-0.227
H3	-1.112	2.038	0.253
H4	-0.504	1.463	-1.296
C5	0.912	1.187	0.308
H6	0.934	1.315	1.381
H7	1.562	1.918	-0.147
C8	-0.135	-1.208	0.130
S9	1.508	-0.487	-0.133
H10	-0.334	-1.984	-0.595
O11	-2.365	-0.284	0.030
H12	-0.224	-1.638	1.120

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5230	2.1460	2.1215	2.4691	2.8946	3.3980	1.5351	2.7157	2.1525	1.2054	2.1437
C2	1.5230		1.0809	1.0859	1.5342	2.1709	2.1850	2.5332	2.6867	3.2802	2.4236	3.2187
H3	2.1460	1.0809		1.7603	2.1968	2.4460	2.7064	3.3924	3.6590	4.1839	2.6483	3.8804
H4	2.1215	1.0859	1.7603		2.1574	3.0423	2.4071	3.0501	3.0332	3.5220	2.8766	3.9409
C5	2.4691	1.5342	2.1968	2.1574		1.0809	1.0790	2.6196	1.8304	3.5250	3.6029	3.1510
H6	2.8946	2.1709	2.4460	3.0423	1.0809		1.7591	3.0119	2.4226	4.0495	3.9070	3.1825
H7	3.3980	2.1850	2.7064	2.4071	1.0790	1.7591		3.5675	2.4055	4.3618	4.5058	4.1761
C8	1.5351	2.5332	3.3924	3.0501	2.6196	3.0119	3.5675		1.8129	1.0809	2.4160	1.0828
S9	2.7157	2.6867	3.6590	3.0332	1.8304	2.4226	2.4055	1.8129		2.4185	3.8814	2.4275
H10	2.1525	3.2802	4.1839	3.5220	3.5250	4.0495	4.3618	1.0809	2.4185		2.7212	1.7528
O11	1.2054	2.4236	2.6483	2.8766	3.6029	3.9070	4.5058	2.4160	3.8814	2.7212		2.7578
H12	2.1437	3.2187	3.8804	3.9409	3.1510	3.1825	4.1761	1.0828	2.4275	1.7528	2.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.843	C1	C2	H4	107.637
C1	C2	C5	107.731	C1	C8	S9	108.127
C1	C8	H10	109.512	C1	C8	H12	108.711
C2	C1	C8	111.865	C2	C1	O11	124.909
C2	C5	H6	111.038	C2	C5	H7	112.292
C2	C5	S9	105.636	H3	C2	H4	108.669
H3	C2	C5	113.146	H4	C2	C5	109.672
C5	S9	C8	91.944	H6	C5	H7	109.066
H6	C5	S9	109.950	H7	C5	S9	108.782
C8	C1	O11	123.227	S9	C8	H10	110.833
S9	C8	H12	111.418	H10	C8	H12	108.205

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	0.572	0.696
2	C	-0.546	-0.267
3	H	0.269	0.116
4	H	0.273	0.081
5	C	-0.596	-0.087
6	H	0.248	0.072
7	H	0.257	0.140
8	C	-0.702	-0.135
9	S	0.210	-0.249
10	H	0.283	0.110
11	O	-0.545	-0.571
12	H	0.277	0.095

	x	y	z	Total
	1.286	1.371	0.299	1.903
CHELPG	1.396	1.362	0.312	1.975
AIM
ESP

	x	y	z
x	8.709	0.186	-0.236
y	0.186	8.052	0.095
z	-0.236	0.095	5.588

<r²>	186.070
(<r²>)^1/2	13.641

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

using model chemistry: HF/3-21G*

States and conformations

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