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	hartrees
Energy at 0K	-627.245018
Energy at 298.15K	-627.252347
Nuclear repulsion energy	290.704455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3030	1.16
2	A	3057	3019	1.02
3	A	3045	3008	3.29
4	A	2987	2950	20.20
5	A	2967	2931	14.04
6	A	2967	2930	0.91
7	A	1816	1793	218.98
8	A	1414	1397	7.09
9	A	1358	1342	2.48
10	A	1357	1340	27.41
11	A	1247	1232	30.18
12	A	1239	1223	9.76
13	A	1187	1172	15.87
14	A	1169	1154	34.45
15	A	1123	1110	41.34
16	A	1113	1099	2.23
17	A	1053	1040	6.51
18	A	991	978	13.71
19	A	932	921	0.79
20	A	843	833	12.41
21	A	811	801	4.33
22	A	786	777	0.65
23	A	723	714	5.39
24	A	668	660	0.48
25	A	545	539	5.18
26	A	480	475	4.39
27	A	439	434	5.27
28	A	416	410	3.71
29	A	198	196	2.74
30	A	70	69	11.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.164	-0.080	-0.012
C2	-0.500	1.260	-0.202
H3	-1.115	2.045	0.263
H4	-0.495	1.442	-1.294
C5	0.912	1.171	0.311
H6	0.951	1.285	1.407
H7	1.592	1.906	-0.139
C8	-0.141	-1.185	0.177
S9	1.490	-0.493	-0.158
H10	-0.372	-2.020	-0.499
O11	-2.351	-0.276	-0.008
H12	-0.229	-1.557	1.214

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5076	2.1441	2.0995	2.4447	2.8889	3.3994	1.5164	2.6893	2.1509	1.2032	2.1342
C2	1.5076		1.1006	1.1064	1.5049	2.1668	2.1907	2.4996	2.6523	3.2956	2.4127	3.1645
H3	2.1441	1.1006		1.7806	2.2076	2.4805	2.7400	3.3746	3.6613	4.2023	2.6439	3.8297
H4	2.0995	1.1064	1.7806		2.1514	3.0674	2.4304	3.0311	2.9958	3.5538	2.8365	3.9183
C5	2.4447	1.5049	2.2076	2.1514		1.1024	1.0981	2.5837	1.8230	3.5335	3.5832	3.0918
H6	2.8889	2.1668	2.4805	3.0674	1.1024		1.7851	2.9670	2.4293	4.0379	3.9165	3.0832
H7	3.3994	2.1907	2.7400	2.4304	1.0981	1.7851		3.5577	2.4014	4.4046	4.5083	4.1402
C8	1.5164	2.4996	3.3746	3.0311	2.5837	2.9670	3.5577		1.8033	1.0994	2.3961	1.1052
S9	2.6893	2.6523	3.6613	2.9958	1.8230	2.4293	2.4014	1.8033		2.4318	3.8497	2.4435
H10	2.1509	3.2956	4.2023	3.5538	3.5335	4.0379	4.4046	1.0994	2.4318		2.6830	1.7806
O11	1.2032	2.4127	2.6439	2.8365	3.5832	3.9165	4.5083	2.3961	3.8497	2.6830		2.7632
H12	2.1342	3.1645	3.8297	3.9183	3.0918	3.0832	4.1402	1.1052	2.4435	1.7806	2.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.592	C1	C2	H4	105.846
C1	C2	C5	108.487	C1	C8	S9	107.903
C1	C8	H10	109.590	C1	C8	H12	107.966
C2	C1	C8	111.497	C2	C1	O11	125.380
C2	C5	H6	111.479	C2	C5	H7	113.699
C2	C5	S9	105.288	H3	C2	H4	107.569
H3	C2	C5	114.951	H4	C2	C5	110.013
C5	S9	C8	90.873	H6	C5	H7	108.427
H6	C5	S9	109.819	H7	C5	S9	108.008
C8	C1	O11	123.123	S9	C8	H10	111.498
S9	C8	H12	112.071	H10	C8	H12	107.742

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

using model chemistry: LSDA/6-311G**

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	0.173
2	C	-0.339
3	H	0.194
4	H	0.214
5	C	-0.502
6	H	0.205
7	H	0.210
8	C	-0.490
9	S	0.132
10	H	0.223
11	O	-0.238
12	H	0.217

	x	y	z	Total
	1.030	1.295	0.451	1.715
CHELPG
AIM
ESP

	x	y	z
x	10.680	-0.041	-0.275
y	-0.041	9.910	0.046
z	-0.275	0.046	6.753

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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