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	hartrees
Energy at 0K	-629.361384
Energy at 298.15K	-629.369004
Nuclear repulsion energy	291.037359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3029	9.42
2	A	3132	3023	6.25
3	A	3115	3006	14.96
4	A	3067	2960	20.27
5	A	3061	2954	21.53
6	A	3045	2938	6.75
7	A	1840	1775	369.05
8	A	1469	1417	0.90
9	A	1452	1401	6.50
10	A	1425	1375	8.26
11	A	1349	1302	0.52
12	A	1301	1256	4.77
13	A	1286	1241	6.79
14	A	1236	1193	1.86
15	A	1181	1140	0.46
16	A	1105	1066	15.05
17	A	1071	1033	47.26
18	A	1032	996	52.07
19	A	1017	981	2.42
20	A	931	898	8.10
21	A	860	830	8.87
22	A	835	806	12.36
23	A	699	675	2.42
24	A	628	606	36.40
25	A	598	577	13.10
26	A	480	463	1.29
27	A	474	457	1.59
28	A	400	386	3.05
29	A	232	224	1.30
30	A	131	127	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.126	1.415	0.192
H2	-0.594	2.261	-0.332
H3	-0.130	1.655	1.271
C4	1.275	1.071	-0.291
H5	2.031	1.779	0.082
H6	1.304	1.101	-1.392
C7	1.578	-0.352	0.184
H8	1.860	-0.377	1.249
H9	2.378	-0.831	-0.397
C10	-1.006	0.185	0.019
O11	-2.205	0.163	-0.057
S12	0.029	-1.301	-0.041

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0992	1.1054	1.5209	2.1905	2.1572	2.4551	2.8763	3.4156	1.5231	2.4397	2.7305
H2	1.0992		1.7759	2.2156	2.7014	2.4642	3.4366	3.9343	4.2895	2.1454	2.6587	3.6270
H3	1.1054	1.7759		2.1801	2.4700	3.0753	2.8507	2.8439	3.9059	2.1205	2.8800	3.2374
C4	1.5209	2.2156	2.1801		1.1010	1.1023	1.5307	2.1933	2.2022	2.4669	3.6037	2.6906
H5	2.1905	2.7014	2.4700	1.1010		1.7784	2.1809	2.4574	2.6766	3.4313	4.5360	3.6751
H6	2.1572	2.4642	3.0753	1.1023	1.7784		2.1609	3.0770	2.4243	2.8583	3.8696	3.0361
C7	2.4551	3.4366	2.8507	1.5307	2.1809	2.1609		1.1018	1.0990	2.6447	3.8254	1.8300
H8	2.8763	3.9343	2.8439	2.1933	2.4574	3.0770	1.1018		1.7845	3.1688	4.3032	2.4218
H9	3.4156	4.2895	3.9059	2.2022	2.6766	2.4243	1.0990	1.7845		3.5583	4.7020	2.4215
C10	1.5231	2.1454	2.1205	2.4669	3.4313	2.8583	2.6447	3.1688	3.5583		1.2010	1.8118
O11	2.4397	2.6587	2.8800	3.6037	4.5360	3.8696	3.8254	4.3032	4.7020	1.2010		2.6711
S12	2.7305	3.6270	3.2374	2.6906	3.6751	3.0361	1.8300	2.4218	2.4215	1.8118	2.6711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.335	C1	C4	H6	109.611
C1	C4	C7	107.131	C1	C10	O11	126.762
C1	C10	S12	109.616	H2	C1	H3	107.319
H2	C1	C4	114.517	H2	C1	C10	108.716
H3	C1	C4	111.234	H3	C1	C10	106.464
C4	C1	C10	108.272	C4	C7	H8	111.815
C4	C7	H9	112.716	C4	C7	S12	106.036
H5	C4	H6	107.636	H5	C4	C7	110.874
H6	C4	C7	109.229	C7	S12	C10	93.141
H8	C7	H9	108.360	H8	C7	S12	108.845
H9	C7	S12	108.964	O11	C10	S12	123.619

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

using model chemistry: B3PW91/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	-0.034
2	H	0.067
3	H	0.079
4	C	-0.066
5	H	0.048
6	H	0.062
7	C	-0.154
8	H	0.083
9	H	0.080
10	C	0.034
11	O	-0.199
12	S	0.001

	x	y	z	Total
	3.509	1.738	0.362	3.932
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>	178.775
(<r²>)^1/2	13.371

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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