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	hartrees
Energy at 0K	-626.084479
Energy at 298.15K	-626.091805
Nuclear repulsion energy	284.145837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3070	2.05
2	A	3164	3041	0.19
3	A	3149	3027	3.75
4	A	3120	2999	12.84
5	A	3107	2987	7.69
6	A	3061	2943	2.48
7	A	1773	1704	127.31
8	A	1529	1470	5.95
9	A	1489	1431	12.51
10	A	1480	1422	19.03
11	A	1345	1293	8.55
12	A	1314	1263	10.67
13	A	1258	1209	2.99
14	A	1234	1186	11.79
15	A	1207	1161	1.99
16	A	1126	1082	9.46
17	A	1106	1063	68.93
18	A	1012	972	21.58
19	A	984	946	0.53
20	A	876	842	10.58
21	A	824	792	2.78
22	A	763	734	1.84
23	A	721	693	6.51
24	A	644	619	1.93
25	A	574	551	2.89
26	A	469	451	5.02
27	A	447	430	0.69
28	A	422	406	7.09
29	A	180	173	2.46
30	A	46	44	12.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.190	-0.102	-0.027
C2	-0.534	1.252	-0.302
H3	-1.174	2.051	0.081
H4	-0.448	1.355	-1.394
C5	0.858	1.248	0.318
H6	0.825	1.374	1.403
H7	1.532	1.979	-0.129
C8	-0.152	-1.237	0.029
S9	1.568	-0.481	-0.075
H10	-0.300	-1.910	-0.820
O11	-2.392	-0.291	0.123
H12	-0.273	-1.800	0.959

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5288	2.1560	2.1314	2.4764	2.8774	3.4273	1.5385	2.7834	2.1662	1.2263	2.1669
C2	1.5288		1.0937	1.1005	1.5233	2.1832	2.1970	2.5391	2.7328	3.2128	2.4519	3.3121
H3	2.1560	1.0937		1.7856	2.1976	2.4903	2.7156	3.4437	3.7354	4.1561	2.6403	4.0519
H4	2.1314	1.1005	1.7856		2.1555	3.0725	2.4304	2.9715	3.0281	3.3189	2.9650	3.9396
C5	2.4764	1.5233	2.1976	2.1555		1.0923	1.0902	2.6981	1.9101	3.5516	3.6009	3.3139
H6	2.8774	2.1832	2.4903	3.0725	1.0923		1.7926	3.1080	2.4854	4.1225	3.8415	3.3882
H7	3.4273	2.1970	2.7156	2.4304	1.0902	1.7926		3.6333	2.4600	4.3539	4.5401	4.3267
C8	1.5385	2.5391	3.4437	2.9715	2.6981	3.1080	3.6333		1.8816	1.0939	2.4328	1.0935
S9	2.7834	2.7328	3.7354	3.0281	1.9101	2.4854	2.4600	1.8816		2.4670	3.9689	2.4893
H10	2.1662	3.2128	4.1561	3.3189	3.5516	4.1225	4.3539	1.0939	2.4670		2.8088	1.7821
O11	1.2263	2.4519	2.6403	2.9650	3.6009	3.8415	4.5401	2.4328	3.9689	2.8088		2.7325
H12	2.1669	3.3121	4.0519	3.9396	3.3139	3.3882	4.3267	1.0935	2.4893	1.7821	2.7325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.471	C1	C2	H4	107.190
C1	C2	C5	108.459	C1	C8	S9	108.529
C1	C8	H10	109.598	C1	C8	H12	109.675
C2	C1	C8	111.744	C2	C1	O11	125.378
C2	C5	H6	112.110	C2	C5	H7	113.374
C2	C5	S9	104.927	H3	C2	H4	108.935
H3	C2	C5	113.197	H4	C2	C5	109.414
C5	S9	C8	90.722	H6	C5	H7	110.436
H6	C5	S9	108.663	H7	C5	S9	106.952
C8	C1	O11	122.875	S9	C8	H10	109.126
S9	C8	H12	110.781	H10	C8	H12	109.116

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

using model chemistry: B3PW91/3-21G

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
1	C	0.477
2	C	-0.528
3	H	0.266
4	H	0.274
5	C	-0.666
6	H	0.263
7	H	0.269
8	C	-0.781
9	S	0.276
10	H	0.292
11	O	-0.432
12	H	0.289

	x	y	z	Total
	0.490	1.341	-0.073	1.429
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	190.690
(<r²>)^1/2	13.809

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

using model chemistry: B3PW91/3-21G

States and conformations

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