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	hartrees
Energy at 0K	-629.386136
Energy at 298.15K	-629.393805
HF Energy	-629.386136
Nuclear repulsion energy	291.688905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3019	8.58
2	A	3160	3010	6.85
3	A	3141	2992	17.99
4	A	3095	2948	20.11
5	A	3087	2941	24.81
6	A	3069	2924	7.19
7	A	1843	1756	441.34
8	A	1513	1441	1.71
9	A	1496	1425	7.76
10	A	1470	1400	10.54
11	A	1369	1304	0.11
12	A	1329	1266	4.61
13	A	1320	1257	6.47
14	A	1257	1198	2.34
15	A	1205	1148	1.36
16	A	1130	1076	12.81
17	A	1086	1035	71.31
18	A	1046	997	38.86
19	A	1042	993	0.91
20	A	931	887	9.63
21	A	878	836	7.40
22	A	848	808	12.16
23	A	710	677	2.26
24	A	640	610	40.39
25	A	607	578	10.45
26	A	490	466	0.65
27	A	482	459	2.24
28	A	410	391	3.68
29	A	225	214	1.48
30	A	123	117	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.113	1.419	0.189
H2	-0.569	2.259	-0.341
H3	-0.119	1.656	1.260
C4	1.289	1.060	-0.287
H5	2.046	1.751	0.095
H6	1.327	1.093	-1.381
C7	1.569	-0.371	0.188
H8	1.844	-0.391	1.246
H9	2.362	-0.853	-0.387
C10	-0.995	0.191	0.007
O11	-2.197	0.181	-0.048
S12	0.012	-1.297	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0920	1.0976	1.5242	2.1867	2.1556	2.4569	2.8681	3.4091	1.5228	2.4357	2.7291
H2	1.0920		1.7687	2.2120	2.6991	2.4573	3.4303	3.9193	4.2750	2.1396	2.6561	3.6152
H3	1.0976	1.7687		2.1762	2.4611	3.0642	2.8483	2.8366	3.8945	2.1178	2.8649	3.2307
C4	1.5242	2.2120	2.1762		1.0937	1.0950	1.5337	2.1829	2.1954	2.4615	3.6035	2.6923
H5	2.1867	2.6991	2.4611	1.0937		1.7687	2.1772	2.4404	2.6668	3.4188	4.5266	3.6673
H6	2.1556	2.4573	3.0642	1.0950	1.7687		2.1593	3.0612	2.4176	2.8516	3.8767	3.0387
C7	2.4569	3.4303	2.8483	1.5337	2.1772	2.1593		1.0937	1.0913	2.6310	3.8136	1.8264
H8	2.8681	3.9193	2.8366	2.1829	2.4404	3.0612	1.0937		1.7742	3.1516	4.2815	2.4163
H9	3.4091	4.2750	3.8945	2.1954	2.6668	2.4176	1.0913	1.7742		3.5375	4.6871	2.4168
C10	1.5228	2.1396	2.1178	2.4615	3.4188	2.8516	2.6310	3.1516	3.5375		1.2035	1.7971
O11	2.4357	2.6561	2.8649	3.6035	4.5266	3.8767	3.8136	4.2815	4.6871	1.2035		2.6574
S12	2.7291	3.6152	3.2307	2.6923	3.6673	3.0387	1.8264	2.4163	2.4168	1.7971	2.6574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.248	C1	C4	H6	109.692
C1	C4	C7	106.922	C1	C10	O11	126.202
C1	C10	S12	110.306	H2	C1	H3	107.757
H2	C1	C4	114.442	H2	C1	C10	108.702
H3	C1	C4	111.165	H3	C1	C10	106.713
C4	C1	C10	107.770	C4	C7	H8	111.259
C4	C7	H9	112.420	C4	C7	S12	106.168
H5	C4	H6	107.829	H5	C4	C7	110.806
H6	C4	C7	109.323	C7	S12	C10	93.114
H8	C7	H9	108.584	H8	C7	S12	109.087
H9	C7	S12	109.249	O11	C10	S12	123.438

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.268
2	H	0.198
3	H	0.200
4	C	-0.305
5	H	0.172
6	H	0.184
7	C	-0.457
8	H	0.201
9	H	0.198
10	C	0.075
11	O	-0.391
12	S	0.192

	x	y	z	Total
	4.138	1.789	0.403	4.526
CHELPG
AIM
ESP

	x	y	z
x	11.104	-0.467	0.112
y	-0.467	10.256	0.117
z	0.112	0.117	7.402

<r²>	178.626
(<r²>)^1/2	13.365

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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