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	hartrees
Energy at 0K	-627.371086
Energy at 298.15K	-627.378820
Nuclear repulsion energy	290.601446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2970	8.86
2	A	3279	2969	2.30
3	A	3256	2949	14.55
4	A	3213	2909	19.33
5	A	3211	2908	24.46
6	A	3191	2890	8.79
7	A	2027	1836	284.81
8	A	1617	1464	1.36
9	A	1575	1426	1.68
10	A	1574	1425	12.15
11	A	1435	1300	10.20
12	A	1416	1283	13.90
13	A	1348	1220	29.77
14	A	1327	1202	3.06
15	A	1273	1153	3.37
16	A	1248	1130	45.54
17	A	1186	1074	2.25
18	A	1066	966	0.82
19	A	1055	955	5.23
20	A	945	856	4.95
21	A	900	815	2.38
22	A	852	771	2.51
23	A	782	708	5.41
24	A	740	670	1.79
25	A	603	546	4.46
26	A	526	477	7.24
27	A	480	435	5.89
28	A	467	423	7.21
29	A	199	180	1.62
30	A	66	60	13.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	-0.087	-0.013
C2	-0.517	1.272	-0.204
H3	-1.103	2.035	0.294
H4	-0.531	1.481	-1.271
C5	0.921	1.184	0.295
H6	0.977	1.324	1.368
H7	1.575	1.902	-0.179
C8	-0.147	-1.211	0.147
S9	1.490	-0.493	-0.140
H10	-0.352	-2.001	-0.561
O11	-2.336	-0.274	0.012
H12	-0.235	-1.617	1.148

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5207	2.1455	2.1096	2.4674	2.9180	3.3952	1.5288	2.6950	2.1528	1.1803	2.1371
C2	1.5207		1.0832	1.0869	1.5250	2.1696	2.1855	2.5350	2.6739	3.2971	2.3975	3.2030
H3	2.1455	1.0832		1.7561	2.1961	2.4469	2.7234	3.3869	3.6475	4.1937	2.6332	3.8502
H4	2.1096	1.0869	1.7561		2.1556	3.0430	2.4095	3.0663	3.0426	3.5581	2.8263	3.9418
C5	2.4674	1.5250	2.1961	2.1556		1.0835	1.0807	2.6260	1.8231	3.5353	3.5800	3.1482
H6	2.9180	2.1696	2.4469	3.0430	1.0835		1.7557	3.0296	2.4160	4.0676	3.9208	3.1890
H7	3.3952	2.1855	2.7234	2.4095	1.0807	1.7557		3.5722	2.3966	4.3700	4.4804	4.1741
C8	1.5288	2.5350	3.3869	3.0663	2.6260	3.0296	3.5722		1.8104	1.0811	2.3850	1.0840
S9	2.6950	2.6739	3.6475	3.0426	1.8231	2.4160	2.3966	1.8104		2.4180	3.8356	2.4289
H10	2.1528	3.2971	4.1937	3.5581	3.5353	4.0676	4.3700	1.0811	2.4180		2.6920	1.7558
O11	1.1803	2.3975	2.6332	2.8263	3.5800	3.9208	4.4804	2.3850	3.8356	2.6920		2.7403
H12	2.1371	3.2030	3.8502	3.9418	3.1482	3.1890	4.1741	1.0840	2.4289	1.7558	2.7403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.826	C1	C2	H4	106.819
C1	C2	C5	108.215	C1	C8	S9	107.323
C1	C8	H10	109.956	C1	C8	H12	108.554
C2	C1	C8	112.464	C2	C1	O11	124.685
C2	C5	H6	111.432	C2	C5	H7	112.901
C2	C5	S9	105.651	H3	C2	H4	108.038
H3	C2	C5	113.623	H4	C2	C5	110.106
C5	S9	C8	92.558	H6	C5	H7	108.438
H6	C5	S9	109.816	H7	C5	S9	108.522
C8	C1	O11	122.851	S9	C8	H10	110.962
S9	C8	H12	111.635	H10	C8	H12	108.378

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

using model chemistry: HF/6-31G(2df,p)

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	0.460
2	C	-0.340
3	H	0.170
4	H	0.174
5	C	-0.304
6	H	0.162
7	H	0.171
8	C	-0.370
9	S	-0.083
10	H	0.191
11	O	-0.413
12	H	0.183

	x	y	z	Total
	1.273	1.366	0.406	1.911
CHELPG
AIM
ESP

	x	y	z
x	9.474	0.112	-0.160
y	0.112	8.867	0.058
z	-0.160	0.058	6.590

<r²>	183.704
(<r²>)^1/2	13.554

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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