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	hartrees
Energy at 0K	-629.428192
Energy at 298.15K	-629.435621
Nuclear repulsion energy	288.934951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3032	4.40
2	A	3152	3021	0.36
3	A	3147	3016	5.97
4	A	3084	2956	25.29
5	A	3076	2948	13.13
6	A	3070	2942	3.82
7	A	1866	1788	222.24
8	A	1470	1408	2.52
9	A	1416	1357	4.37
10	A	1414	1355	16.38
11	A	1302	1248	14.47
12	A	1283	1229	17.89
13	A	1224	1173	20.38
14	A	1211	1160	23.71
15	A	1162	1114	17.72
16	A	1150	1102	18.49
17	A	1083	1038	2.25
18	A	1011	969	9.85
19	A	967	927	0.56
20	A	867	831	6.89
21	A	829	794	2.91
22	A	804	770	1.04
23	A	737	707	5.20
24	A	687	658	0.86
25	A	563	540	4.29
26	A	488	467	5.02
27	A	449	430	4.08
28	A	431	413	4.06
29	A	192	184	2.20
30	A	66	63	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.173	-0.085	-0.015
C2	-0.512	1.269	-0.215
H3	-1.121	2.053	0.256
H4	-0.509	1.454	-1.302
C5	0.912	1.187	0.303
H6	0.956	1.323	1.394
H7	1.588	1.916	-0.162
C8	-0.144	-1.205	0.141
S9	1.504	-0.493	-0.138
H10	-0.352	-2.006	-0.580
O11	-2.361	-0.278	0.020
H12	-0.243	-1.630	1.153

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5197	2.1555	2.1132	2.4634	2.9154	3.4126	1.5290	2.7103	2.1639	1.2041	2.1483
C2	1.5197		1.0982	1.1031	1.5180	2.1788	2.1980	2.5266	2.6784	3.2994	2.4217	3.2164
H3	2.1555	1.0982		1.7776	2.2099	2.4779	2.7438	3.4030	3.6772	4.2147	2.6504	3.8902
H4	2.1132	1.1031	1.7776		2.1610	3.0718	2.4315	3.0479	3.0332	3.5386	2.8592	3.9510
C5	2.4634	1.5180	2.2099	2.1610		1.1004	1.0967	2.6203	1.8349	3.5467	3.5973	3.1614
H6	2.9154	2.1788	2.4779	3.0718	1.1004		1.7812	3.0279	2.4378	4.0854	3.9307	3.1956
H7	3.4126	2.1980	2.7438	2.4315	1.0967	1.7812		3.5819	2.4100	4.3957	4.5206	4.2015
C8	1.5290	2.5266	3.4030	3.0479	2.6203	3.0279	3.5819		1.8167	1.0980	2.4063	1.1019
S9	2.7103	2.6784	3.6772	3.0332	1.8349	2.4378	2.4100	1.8167		2.4357	3.8739	2.4521
H10	2.1639	3.2994	4.2147	3.5386	3.5467	4.0854	4.3957	1.0980	2.4357		2.7168	1.7770
O11	1.2041	2.4217	2.6504	2.8592	3.5973	3.9307	4.5206	2.4063	3.8739	2.7168		2.7560
H12	2.1483	3.2164	3.8902	3.9510	3.1614	3.1956	4.2015	1.1019	2.4521	1.7770	2.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.803	C1	C2	H4	106.267
C1	C2	C5	108.379	C1	C8	S9	107.900
C1	C8	H10	109.830	C1	C8	H12	108.387
C2	C1	C8	111.937	C2	C1	O11	125.118
C2	C5	H6	111.637	C2	C5	H7	113.433
C2	C5	S9	105.646	H3	C2	H4	107.704
H3	C2	C5	114.328	H4	C2	C5	110.061
C5	S9	C8	91.708	H6	C5	H7	108.328
H6	C5	S9	109.758	H7	C5	S9	107.922
C8	C1	O11	122.944	S9	C8	H10	110.955
S9	C8	H12	111.978	H10	C8	H12	107.755

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

using model chemistry: mPW1PW91/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	0.062
2	C	-0.040
3	H	0.067
4	H	0.087
5	C	-0.154
6	H	0.083
7	H	0.080
8	C	-0.126
9	S	-0.055
10	H	0.101
11	O	-0.208
12	H	0.102

	x	y	z	Total
	1.042	1.223	0.286	1.632
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	184.931
(<r²>)^1/2	13.599

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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