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	hartrees
Energy at 0K	-626.324875
Energy at 298.15K	-626.332237
Nuclear repulsion energy	286.105028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3033	4.13
2	A	3134	3015	5.87
3	A	3124	3005	0.94
4	A	3086	2969	20.41
5	A	3070	2953	12.09
6	A	3056	2940	2.52
7	A	1766	1699	133.14
8	A	1543	1484	4.68
9	A	1499	1442	4.23
10	A	1498	1441	19.85
11	A	1345	1294	5.40
12	A	1329	1279	10.53
13	A	1270	1222	5.22
14	A	1242	1195	5.58
15	A	1205	1159	1.11
16	A	1144	1101	3.05
17	A	1083	1042	86.67
18	A	1001	963	4.59
19	A	988	950	10.66
20	A	889	855	11.94
21	A	835	803	2.20
22	A	770	741	1.39
23	A	712	685	4.77
24	A	661	636	0.84
25	A	566	545	3.69
26	A	484	465	3.73
27	A	451	434	0.27
28	A	425	409	7.26
29	A	189	182	2.40
30	A	50	48	10.62

Atom	x (Å)	y (Å)	z (Å)
C1	-1.189	-0.089	-0.019
C2	-0.521	1.273	-0.247
H3	-1.127	2.062	0.205
H4	-0.481	1.438	-1.333
C5	0.906	1.204	0.314
H6	0.910	1.336	1.400
H7	1.572	1.938	-0.141
C8	-0.133	-1.219	0.104
S9	1.530	-0.489	-0.119
H10	-0.325	-1.977	-0.660
O11	-2.396	-0.287	0.054
H12	-0.242	-1.690	1.088

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5350	2.1637	2.1354	2.4846	2.9070	3.4279	1.5515	2.7502	2.1725	1.2255	2.1645
C2	1.5350		1.0928	1.0990	1.5349	2.1825	2.1986	2.5469	2.7071	3.2823	2.4585	3.2623
H3	2.1637	1.0928		1.7814	2.2100	2.4710	2.7248	3.4298	3.6979	4.2075	2.6739	3.9548
H4	2.1354	1.0990	1.7814		2.1663	3.0682	2.4264	3.0406	3.0381	3.4837	2.9271	3.9624
C5	2.4846	1.5349	2.2100	2.1663		1.0935	1.0910	2.6443	1.8553	3.5471	3.6326	3.2076
H6	2.9070	2.1825	2.4710	3.0682	1.0935		1.7820	3.0482	2.4538	4.0918	3.9212	3.2525
H7	3.4279	2.1986	2.7248	2.4264	1.0910	1.7820		3.5963	2.4274	4.3814	4.5540	4.2382
C8	1.5515	2.5469	3.4298	3.0406	2.6443	3.0482	3.5963		1.8296	1.0937	2.4486	1.0958
S9	2.7502	2.7071	3.6979	3.0381	1.8553	2.4538	2.4274	1.8296		2.4391	3.9355	2.4573
H10	2.1725	3.2823	4.2075	3.4837	3.5471	4.0918	4.3814	1.0937	2.4391		2.7668	1.7734
O11	1.2255	2.4585	2.6739	2.9271	3.6326	3.9212	4.5540	2.4486	3.9355	2.7668		2.7712
H12	2.1645	3.2623	3.9548	3.9624	3.2076	3.2525	4.2382	1.0958	2.4573	1.7734	2.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.709	C1	C2	H4	107.171
C1	C2	C5	108.061	C1	C8	S9	108.579
C1	C8	H10	109.201	C1	C8	H12	108.461
C2	C1	C8	111.207	C2	C1	O11	125.521
C2	C5	H6	111.155	C2	C5	H7	112.606
C2	C5	S9	105.586	H3	C2	H4	108.735
H3	C2	C5	113.430	H4	C2	C5	109.550
C5	S9	C8	91.709	H6	C5	H7	109.318
H6	C5	S9	109.933	H7	C5	S9	108.129
C8	C1	O11	123.271	S9	C8	H10	110.560
S9	C8	H12	111.808	H10	C8	H12	108.181

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

using model chemistry: B3LYP/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	0.455
2	C	-0.482
3	H	0.236
4	H	0.248
5	C	-0.542
6	H	0.227
7	H	0.233
8	C	-0.632
9	S	0.178
10	H	0.256
11	O	-0.430
12	H	0.252

	x	y	z	Total
	0.798	1.245	0.181	1.489
CHELPG
AIM
ESP

	x	y	z
x	9.185	0.119	-0.250
y	0.119	8.432	0.070
z	-0.250	0.070	5.740

<r²>	188.634
(<r²>)^1/2	13.734

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

using model chemistry: B3LYP/3-21G*

States and conformations

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