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	hartrees
Energy at 0K	-629.111540
Energy at 298.15K	-629.119017
Nuclear repulsion energy	290.355249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3031	9.77
2	A	3042	3021	7.43
3	A	3025	3004	17.46
4	A	2988	2968	17.51
5	A	2982	2961	23.76
6	A	2962	2941	5.88
7	A	1748	1736	347.72
8	A	1443	1433	1.00
9	A	1431	1421	6.50
10	A	1404	1395	7.26
11	A	1310	1301	0.26
12	A	1265	1256	7.25
13	A	1251	1242	2.85
14	A	1207	1198	1.70
15	A	1142	1134	1.72
16	A	1077	1069	5.82
17	A	1033	1026	28.28
18	A	998	991	46.15
19	A	989	983	22.10
20	A	900	894	8.70
21	A	840	834	6.43
22	A	809	803	16.62
23	A	676	671	1.62
24	A	606	602	31.75
25	A	578	574	14.44
26	A	466	462	1.64
27	A	461	458	1.15
28	A	384	381	3.67
29	A	218	217	1.05
30	A	130	130	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	1.418	0.184
H2	-0.594	2.253	-0.356
H3	-0.142	1.674	1.257
C4	1.280	1.075	-0.286
H5	2.031	1.780	0.099
H6	1.322	1.109	-1.384
C7	1.583	-0.352	0.188
H8	1.859	-0.380	1.252
H9	2.381	-0.830	-0.392
C10	-1.010	0.182	0.019
O11	-2.216	0.160	-0.050
S12	0.033	-1.302	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0973	1.1036	1.5242	2.1912	2.1584	2.4631	2.8857	3.4185	1.5272	2.4487	2.7344
H2	1.0973		1.7724	2.2145	2.7054	2.4571	3.4386	3.9414	4.2844	2.1454	2.6659	3.6231
H3	1.1036	1.7724		2.1819	2.4640	3.0722	2.8679	2.8677	3.9185	2.1244	2.8820	3.2527
C4	1.5242	2.2145	2.1819		1.0991	1.0998	1.5344	2.1947	2.2028	2.4772	3.6219	2.6949
H5	2.1912	2.7054	2.4640	1.0991		1.7758	2.1804	2.4541	2.6784	3.4361	4.5479	3.6750
H6	2.1584	2.4571	3.0722	1.0998	1.7758		2.1622	3.0745	2.4214	2.8752	3.8984	3.0438
C7	2.4631	3.4386	2.8679	1.5344	2.1804	2.1622		1.0989	1.0962	2.6536	3.8414	1.8324
H8	2.8857	3.9414	2.8677	2.1947	2.4541	3.0745	1.0989		1.7823	3.1733	4.3124	2.4213
H9	3.4185	4.2844	3.9185	2.2028	2.6784	2.4214	1.0962	1.7823		3.5633	4.7154	2.4202
C10	1.5272	2.1454	2.1244	2.4772	3.4361	2.8752	2.6536	3.1733	3.5633		1.2082	1.8152
O11	2.4487	2.6659	2.8820	3.6219	4.5479	3.8984	3.8414	4.3124	4.7154	1.2082		2.6828
S12	2.7344	3.6231	3.2527	2.6949	3.6750	3.0438	1.8324	2.4213	2.4202	1.8152	2.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.276	C1	C4	H6	109.627
C1	C4	C7	107.278	C1	C10	O11	126.671
C1	C10	S12	109.486	H2	C1	H3	107.281
H2	C1	C4	114.302	H2	C1	C10	108.550
H3	C1	C4	111.257	H3	C1	C10	106.599
C4	C1	C10	108.549	C4	C7	H8	111.839
C4	C7	H9	112.667	C4	C7	S12	105.999
H5	C4	H6	107.723	H5	C4	C7	110.688
H6	C4	C7	109.223	C7	S12	C10	93.348
H8	C7	H9	108.576	H8	C7	S12	108.789
H9	C7	S12	108.851	O11	C10	S12	123.840

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.153
2	H	0.107
3	H	0.108
4	C	-0.181
5	H	0.094
6	H	0.104
7	C	-0.157
8	H	0.106
9	H	0.106
10	C	0.135
11	O	-0.219
12	S	-0.050

	x	y	z	Total
	3.612	1.652	0.340	3.987
CHELPG
AIM
ESP

	x	y	z
x	11.592	-0.483	0.124
y	-0.483	10.990	0.147
z	0.124	0.147	7.216

<r²>	179.940
(<r²>)^1/2	13.414

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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