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	hartrees
Energy at 0K	-626.164468
Energy at 298.15K	-626.171831
Nuclear repulsion energy	284.808882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3067	1.70
2	A	3183	3038	0.14
3	A	3168	3024	3.46
4	A	3138	2995	12.16
5	A	3126	2984	6.74
6	A	3080	2940	2.26
7	A	1792	1711	131.35
8	A	1536	1466	6.50
9	A	1496	1428	12.95
10	A	1487	1419	19.74
11	A	1355	1293	8.88
12	A	1323	1263	10.51
13	A	1267	1209	3.07
14	A	1244	1187	11.62
15	A	1216	1161	2.18
16	A	1135	1083	11.77
17	A	1119	1068	66.57
18	A	1020	973	21.12
19	A	990	945	0.53
20	A	883	842	10.65
21	A	831	794	2.65
22	A	773	738	1.95
23	A	728	695	6.35
24	A	652	623	1.91
25	A	578	551	2.95
26	A	473	452	5.17
27	A	450	430	0.42
28	A	426	406	7.67
29	A	183	175	2.50
30	A	45	43	12.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-0.101	-0.026
C2	-0.532	1.250	-0.298
H3	-1.171	2.048	0.086
H4	-0.445	1.355	-1.388
C5	0.858	1.243	0.321
H6	0.824	1.363	1.405
H7	1.531	1.975	-0.122
C8	-0.152	-1.233	0.039
S9	1.563	-0.479	-0.081
H10	-0.303	-1.917	-0.799
O11	-2.387	-0.290	0.115
H12	-0.268	-1.783	0.975

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5254	2.1520	2.1276	2.4707	2.8694	3.4209	1.5352	2.7759	2.1623	1.2238	2.1623
C2	1.5254		1.0922	1.0989	1.5213	2.1798	2.1937	2.5343	2.7251	3.2144	2.4462	3.3000
H3	2.1520	1.0922		1.7834	2.1951	2.4876	2.7106	3.4360	3.7269	4.1543	2.6357	4.0354
H4	2.1276	1.0989	1.7834		2.1522	3.0680	2.4275	2.9705	3.0181	3.3283	2.9566	3.9331
C5	2.4707	1.5213	2.1951	2.1522		1.0908	1.0887	2.6883	1.9039	3.5477	3.5946	3.2943
H6	2.8694	2.1798	2.4876	3.0680	1.0908		1.7898	3.0914	2.4794	4.1092	3.8352	3.3583
H7	3.4209	2.1937	2.7106	2.4275	1.0887	1.7898		3.6259	2.4550	4.3555	4.5319	4.3086
C8	1.5352	2.5343	3.4360	2.9705	2.6883	3.0914	3.6259		1.8766	1.0922	2.4277	1.0921
S9	2.7759	2.7251	3.7269	3.0181	1.9039	2.4794	2.4550	1.8766		2.4627	3.9597	2.4836
H10	2.1623	3.2144	4.1543	3.3283	3.5477	4.1092	4.3555	1.0922	2.4627		2.7976	1.7792
O11	1.2238	2.4462	2.6357	2.9566	3.5946	3.8352	4.5319	2.4277	3.9597	2.7976		2.7312
H12	2.1623	3.3000	4.0354	3.9331	3.2943	3.3583	4.3086	1.0921	2.4836	1.7792	2.7312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.485	C1	C2	H4	107.216
C1	C2	C5	108.376	C1	C8	S9	108.489
C1	C8	H10	109.615	C1	C8	H12	109.627
C2	C1	C8	111.796	C2	C1	O11	125.334
C2	C5	H6	112.070	C2	C5	H7	113.346
C2	C5	S9	104.873	H3	C2	H4	108.964
H3	C2	C5	113.238	H4	C2	C5	109.386
C5	S9	C8	90.647	H6	C5	H7	110.407
H6	C5	S9	108.711	H7	C5	S9	107.066
C8	C1	O11	122.867	S9	C8	H10	109.232
S9	C8	H12	110.777	H10	C8	H12	109.083

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

using model chemistry: mPW1PW91/3-21G

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	0.485
2	C	-0.538
3	H	0.271
4	H	0.279
5	C	-0.679
6	H	0.267
7	H	0.273
8	C	-0.794
9	S	0.285
10	H	0.296
11	O	-0.439
12	H	0.294

	x	y	z	Total
	0.529	1.346	-0.036	1.447
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>	189.945
(<r²>)^1/2	13.782

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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