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	hartrees
Energy at 0K	-629.099320
Energy at 298.15K	-629.106562
HF Energy	-629.099320
Nuclear repulsion energy	288.070884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3022	4.67
2	A	3049	3012	0.66
3	A	3036	3000	8.05
4	A	2985	2949	26.04
5	A	2972	2936	4.32
6	A	2967	2931	14.66
7	A	1749	1727	220.12
8	A	1437	1420	2.48
9	A	1385	1368	2.73
10	A	1383	1366	16.82
11	A	1249	1234	11.33
12	A	1242	1227	10.23
13	A	1180	1166	4.18
14	A	1165	1151	23.33
15	A	1119	1105	3.24
16	A	1095	1082	53.27
17	A	1051	1039	3.26
18	A	977	966	10.13
19	A	936	925	0.38
20	A	838	828	6.99
21	A	799	790	2.20
22	A	762	753	0.25
23	A	705	697	6.34
24	A	658	650	0.57
25	A	541	535	4.62
26	A	476	470	3.80
27	A	432	426	4.82
28	A	413	408	2.70
29	A	183	180	2.08
30	A	66	65	10.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-0.080	-0.006
C2	-0.510	1.278	-0.204
H3	-1.110	2.056	0.288
H4	-0.520	1.480	-1.287
C5	0.928	1.187	0.299
H6	0.983	1.326	1.388
H7	1.602	1.908	-0.178
C8	-0.145	-1.207	0.156
S9	1.503	-0.499	-0.145
H10	-0.363	-2.011	-0.558
O11	-2.373	-0.278	0.003
H12	-0.238	-1.620	1.173

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5256	2.1570	2.1227	2.4738	2.9282	3.4194	1.5348	2.7139	2.1661	1.2142	2.1529
C2	1.5256		1.0983	1.1020	1.5255	2.1823	2.2037	2.5377	2.6862	3.3118	2.4361	3.2198
H3	2.1570	1.0983		1.7775	2.2154	2.4746	2.7558	3.4052	3.6805	4.2205	2.6683	3.8798
H4	2.1227	1.1020	1.7775		2.1670	3.0717	2.4319	3.0730	3.0520	3.5701	2.8613	3.9671
C5	2.4738	1.5255	2.2154	2.1670		1.0991	1.0959	2.6278	1.8367	3.5540	3.6232	3.1628
H6	2.9282	2.1823	2.4746	3.0717	1.0991		1.7813	3.0344	2.4399	4.0908	3.9688	3.1963
H7	3.4194	2.2037	2.7558	2.4319	1.0959	1.7813		3.5872	2.4098	4.4007	4.5396	4.2019
C8	1.5348	2.5377	3.4052	3.0730	2.6278	3.0344	3.5872		1.8187	1.0970	2.4186	1.1012
S9	2.7139	2.6862	3.6805	3.0520	1.8367	2.4399	2.4098	1.8187		2.4368	3.8849	2.4542
H10	2.1661	3.3118	4.2205	3.5701	3.5540	4.0908	4.4007	1.0970	2.4368		2.7125	1.7784
O11	1.2142	2.4361	2.6683	2.8613	3.6232	3.9688	4.5396	2.4186	3.8849	2.7125		2.7795
H12	2.1529	3.2198	3.8798	3.9671	3.1628	3.1963	4.2019	1.1012	2.4542	1.7784	2.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.507	C1	C2	H4	106.660
C1	C2	C5	108.350	C1	C8	S9	107.748
C1	C8	H10	109.656	C1	C8	H12	108.395
C2	C1	C8	112.034	C2	C1	O11	125.150
C2	C5	H6	111.469	C2	C5	H7	113.398
C2	C5	S9	105.686	H3	C2	H4	107.771
H3	C2	C5	114.218	H4	C2	C5	110.074
C5	S9	C8	91.920	H6	C5	H7	108.487
H6	C5	S9	109.859	H7	C5	S9	107.829
C8	C1	O11	122.803	S9	C8	H10	110.953
S9	C8	H12	112.036	H10	C8	H12	108.008

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.082
2	C	-0.080
3	H	0.084
4	H	0.095
5	C	-0.145
6	H	0.102
7	H	0.102
8	C	-0.078
9	S	-0.141
10	H	0.110
11	O	-0.231
12	H	0.100

	x	y	z	Total
	1.234	1.278	0.389	1.818
CHELPG
AIM
ESP

	x	y	z
x	11.527	0.093	-0.162
y	0.093	10.682	0.016
z	-0.162	0.016	7.560

<r²>	186.379
(<r²>)^1/2	13.652

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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