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	hartrees
Energy at 0K	-629.388563
Energy at 298.15K	-629.395990
Nuclear repulsion energy	288.984204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3023	7.63
2	A	3130	3014	1.60
3	A	3116	3000	11.76
4	A	3068	2954	29.79
5	A	3058	2944	17.65
6	A	3049	2935	5.63
7	A	1839	1771	236.53
8	A	1502	1446	3.81
9	A	1454	1400	6.24
10	A	1451	1397	14.99
11	A	1313	1264	9.47
12	A	1307	1258	16.95
13	A	1239	1193	23.92
14	A	1232	1186	8.98
15	A	1175	1132	3.20
16	A	1145	1102	59.46
17	A	1110	1069	6.33
18	A	1008	970	9.94
19	A	985	948	0.79
20	A	880	847	11.82
21	A	835	804	1.98
22	A	790	761	0.67
23	A	731	703	6.34
24	A	682	657	0.92
25	A	561	540	4.29
26	A	490	471	4.88
27	A	446	429	4.28
28	A	430	414	4.41
29	A	192	185	2.28
30	A	69	67	11.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-0.085	-0.012
C2	-0.513	1.272	-0.205
H3	-1.113	2.047	0.278
H4	-0.521	1.474	-1.284
C5	0.917	1.188	0.301
H6	0.969	1.323	1.385
H7	1.583	1.911	-0.169
C8	-0.144	-1.204	0.156
S9	1.503	-0.495	-0.145
H10	-0.355	-2.010	-0.549
O11	-2.360	-0.280	0.006
H12	-0.233	-1.612	1.168

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5220	2.1525	2.1154	2.4685	2.9213	3.4081	1.5310	2.7120	2.1599	1.2016	2.1476
C2	1.5220		1.0926	1.0971	1.5195	2.1747	2.1919	2.5294	2.6813	3.3034	2.4218	3.2063
H3	2.1525	1.0926		1.7659	2.2043	2.4667	2.7361	3.3946	3.6716	4.2089	2.6541	3.8667
H4	2.1154	1.0971	1.7659		2.1586	3.0598	2.4204	3.0638	3.0440	3.5642	2.8507	3.9517
C5	2.4685	1.5195	2.2043	2.1586		1.0931	1.0900	2.6204	1.8365	3.5444	3.6029	3.1479
H6	2.9213	2.1747	2.4667	3.0598	1.0931		1.7705	3.0229	2.4349	4.0746	3.9445	3.1790
H7	3.4081	2.1919	2.7361	2.4204	1.0900	1.7705		3.5766	2.4074	4.3901	4.5147	4.1827
C8	1.5310	2.5294	3.3946	3.0638	2.6204	3.0229	3.5766		1.8178	1.0911	2.4063	1.0950
S9	2.7120	2.6813	3.6716	3.0440	1.8365	2.4349	2.4074	1.8178		2.4308	3.8720	2.4460
H10	2.1599	3.3034	4.2089	3.5642	3.5444	4.0746	4.3901	1.0911	2.4308		2.7061	1.7672
O11	1.2016	2.4218	2.6541	2.8507	3.6029	3.9445	4.5147	2.4063	3.8720	2.7061		2.7659
H12	2.1476	3.2063	3.8667	3.9517	3.1479	3.1790	4.1827	1.0950	2.4460	1.7672	2.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.737	C1	C2	H4	106.617
C1	C2	C5	108.508	C1	C8	S9	107.855
C1	C8	H10	109.778	C1	C8	H12	108.592
C2	C1	C8	111.892	C2	C1	O11	125.138
C2	C5	H6	111.646	C2	C5	H7	113.244
C2	C5	S9	105.672	H3	C2	H4	107.499
H3	C2	C5	114.104	H4	C2	C5	110.117
C5	S9	C8	91.628	H6	C5	H7	108.385
H6	C5	S9	109.817	H7	C5	S9	107.966
C8	C1	O11	122.970	S9	C8	H10	110.883
S9	C8	H12	111.823	H10	C8	H12	107.879

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

using model chemistry: B3PW91/6-311G*

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	0.340
2	C	-0.521
3	H	0.261
4	H	0.271
5	C	-0.610
6	H	0.262
7	H	0.267
8	C	-0.668
9	S	0.127
10	H	0.283
11	O	-0.290
12	H	0.278

	x	y	z	Total
	1.013	1.332	0.395	1.719
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>	185.362
(<r²>)^1/2	13.615

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

using model chemistry: B3PW91/6-311G*

States and conformations

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