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	hartrees
Energy at 0K	-627.228946
Energy at 298.15K	-627.236630
Nuclear repulsion energy	286.046433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3030	13.66
2	A	3356	3022	3.06
3	A	3312	2983	17.19
4	A	3286	2959	29.11
5	A	3282	2955	23.27
6	A	3232	2911	13.20
7	A	1892	1703	249.73
8	A	1646	1482	4.13
9	A	1612	1452	11.80
10	A	1610	1450	18.29
11	A	1472	1326	10.32
12	A	1436	1293	11.54
13	A	1391	1252	23.70
14	A	1358	1222	12.22
15	A	1309	1179	3.80
16	A	1277	1150	45.85
17	A	1213	1092	1.70
18	A	1097	988	1.16
19	A	1089	980	11.26
20	A	976	879	7.48
21	A	922	830	0.70
22	A	841	757	4.85
23	A	785	707	8.49
24	A	699	630	3.37
25	A	607	547	5.06
26	A	517	466	8.68
27	A	482	434	0.25
28	A	463	417	16.59
29	A	179	161	1.79
30	A	62	55	19.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-0.098	-0.017
C2	-0.543	1.269	-0.229
H3	-1.142	2.027	0.256
H4	-0.556	1.470	-1.294
C5	0.900	1.237	0.282
H6	0.957	1.399	1.346
H7	1.540	1.943	-0.220
C8	-0.162	-1.234	0.090
S9	1.540	-0.494	-0.104
H10	-0.335	-1.962	-0.686
O11	-2.374	-0.286	0.056
H12	-0.258	-1.718	1.049

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5204	2.1429	2.1148	2.4831	2.9376	3.3997	1.5237	2.7417	2.1494	1.2189	2.1430
C2	1.5204		1.0804	1.0847	1.5308	2.1783	2.1883	2.5527	2.7319	3.2702	2.4197	3.2614
H3	2.1429	1.0804		1.7484	2.1894	2.4470	2.7246	3.4094	3.6983	4.1771	2.6286	3.9283
H4	2.1148	1.0847	1.7484		2.1583	3.0440	2.4014	3.0639	3.1093	3.4926	2.8663	3.9678
C5	2.4831	1.5308	2.1894	2.1583		1.0779	1.0763	2.6973	1.8861	3.5635	3.6183	3.2655
H6	2.9376	2.1783	2.4470	3.0440	1.0779		1.7577	3.1245	2.4549	4.1343	3.9493	3.3581
H7	3.3997	2.1883	2.7246	2.4014	1.0763	1.7577		3.6175	2.4398	4.3563	4.5122	4.2711
C8	1.5237	2.5527	3.4094	3.0639	2.6973	3.1245	3.6175		1.8660	1.0777	2.4066	1.0781
S9	2.7417	2.7319	3.6983	3.1093	1.8861	2.4549	2.4398	1.8660		2.4512	3.9224	2.4617
H10	2.1494	3.2702	4.1771	3.4926	3.5635	4.1343	4.3563	1.0777	2.4512		2.7410	1.7538
O11	1.2189	2.4197	2.6286	2.8663	3.6183	3.9493	4.5122	2.4066	3.9224	2.7410		2.7403
H12	2.1430	3.2614	3.9283	3.9678	3.2655	3.3581	4.2711	1.0781	2.4617	1.7538	2.7403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.805	C1	C2	H4	107.361
C1	C2	C5	108.944	C1	C8	S9	107.535
C1	C8	H10	110.258	C1	C8	H12	109.722
C2	C1	C8	113.984	C2	C1	O11	123.725
C2	C5	H6	112.067	C2	C5	H7	112.992
C2	C5	S9	105.704	H3	C2	H4	107.710
H3	C2	C5	112.823	H4	C2	C5	110.052
C5	S9	C8	91.922	H6	C5	H7	109.358
H6	C5	S9	108.758	H7	C5	S9	107.737
C8	C1	O11	122.290	S9	C8	H10	109.838
S9	C8	H12	110.603	H10	C8	H12	108.879

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

using model chemistry: HF/SDD

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	0.396
2	C	-0.394
3	H	0.239
4	H	0.223
5	C	-0.583
6	H	0.234
7	H	0.247
8	C	-0.671
9	S	0.134
10	H	0.261
11	O	-0.350
12	H	0.264

	x	y	z	Total
	1.541	1.685	0.170	2.289
CHELPG
AIM
ESP

	x	y	z
x	9.372	0.422	-0.293
y	0.422	8.794	0.207
z	-0.293	0.207	5.476

<r²>	190.100
(<r²>)^1/2	13.788

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

using model chemistry: HF/SDD

States and conformations

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