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	hartrees
Energy at 0K	-624.654494
Energy at 298.15K	-624.661977
HF Energy	-624.104032
Nuclear repulsion energy	283.415396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3066	5.77
2	A	3169	3024	8.99
3	A	3159	3016	5.64
4	A	3140	2997	10.30
5	A	3110	2968	12.64
6	A	3089	2949	3.60
7	A	1696	1619	215.10
8	A	1578	1506	2.07
9	A	1569	1498	7.37
10	A	1546	1476	8.01
11	A	1425	1360	0.02
12	A	1376	1313	16.72
13	A	1351	1290	6.23
14	A	1302	1242	2.39
15	A	1224	1168	4.33
16	A	1173	1120	3.51
17	A	1063	1015	2.50
18	A	1047	999	0.13
19	A	1011	965	76.61
20	A	904	863	17.18
21	A	888	847	6.78
22	A	840	801	45.51
23	A	654	624	3.16
24	A	597	569	2.85
25	A	540	516	57.68
26	A	473	451	6.19
27	A	442	422	3.32
28	A	363	347	13.01
29	A	245	234	1.80
30	A	109	104	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.191	1.435	0.223
H2	-0.688	2.273	-0.274
H3	-0.142	1.638	1.302
C4	1.218	1.147	-0.328
H5	1.934	1.910	-0.006
H6	1.185	1.130	-1.422
C7	1.643	-0.249	0.190
H8	1.901	-0.218	1.250
H9	2.463	-0.674	-0.389
C10	-1.056	0.177	0.026
O11	-2.276	0.098	-0.070
S12	0.116	-1.369	-0.035

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0940	1.0988	1.5402	2.1893	2.1661	2.4899	2.8569	3.4442	1.5391	2.4939	2.8324
H2	1.0940		1.7846	2.2146	2.6603	2.4762	3.4655	3.9026	4.3155	2.1490	2.7007	3.7375
H3	1.0988	1.7846		2.1787	2.4684	3.0721	2.8251	2.7602	3.8713	2.1440	2.9675	3.3007
C4	1.5402	2.2146	2.1787		1.0947	1.0950	1.5485	2.1955	2.2063	2.4977	3.6574	2.7626
H5	2.1893	2.6603	2.4684	1.0947		1.7823	2.1874	2.4715	2.6654	3.4561	4.5837	3.7496
H6	2.1661	2.4762	3.0721	1.0950	1.7823		2.1707	3.0778	2.4401	2.8331	3.8561	3.0517
C7	2.4899	3.4655	2.8251	1.5485	2.1874	2.1707		1.0914	1.0899	2.7377	3.9432	1.9074
H8	2.8569	3.9026	2.7602	2.1955	2.4715	3.0778	1.0914		1.7923	3.2247	4.3919	2.4824
H9	3.4442	4.3155	3.8713	2.2063	2.6654	2.4401	1.0899	1.7923		3.6440	4.8117	2.4730
C10	1.5391	2.1490	2.1440	2.4977	3.4561	2.8331	2.7377	3.2247	3.6440		1.2262	1.9413
O11	2.4939	2.7007	2.9675	3.6574	4.5837	3.8561	3.9432	4.3919	4.8117	1.2262		2.8065
S12	2.8324	3.7375	3.3007	2.7626	3.7496	3.0517	1.9074	2.4824	2.4730	1.9413	2.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.262	C1	C4	H6	109.410
C1	C4	C7	107.443	C1	C10	O11	128.454
C1	C10	S12	108.385	H2	C1	H3	108.946
H2	C1	C4	113.344	H2	C1	C10	108.215
H3	C1	C4	110.175	H3	C1	C10	107.565
C4	C1	C10	108.418	C4	C7	H8	111.364
C4	C7	H9	112.327	C4	C7	S12	105.678
H5	C4	H6	108.966	H5	C4	C7	110.525
H6	C4	C7	109.200	C7	S12	C10	90.683
H8	C7	H9	110.498	H8	C7	S12	108.677
H9	C7	S12	108.068	O11	C10	S12	123.157

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.465	-0.196
2	H	0.241	0.098
3	H	0.238	0.103
4	C	-0.391	-0.148
5	H	0.216	0.083
6	H	0.219	0.087
7	C	-0.603	-0.131
8	H	0.225	0.108
9	H	0.235	0.134
10	C	0.250	0.501
11	O	-0.382	-0.342
12	S	0.219	-0.297

	x	y	z	Total
	2.747	2.768	0.412	3.922
CHELPG
AIM
ESP	2.744	2.778	0.446	3.931

	x	y	z
x	9.810	-0.473	0.200
y	-0.473	9.000	0.218
z	0.200	0.218	5.439

<r²>	188.432
(<r²>)^1/2	13.727

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

using model chemistry: MP2/3-21G

States and conformations

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