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	hartrees
Energy at 0K	-629.485668
Energy at 298.15K	-629.493338
Nuclear repulsion energy	292.456515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3011	14.45
2	A	3144	3001	10.61
3	A	3125	2983	22.78
4	A	3088	2947	22.21
5	A	3078	2937	27.81
6	A	3060	2920	8.23
7	A	1850	1766	400.10
8	A	1516	1447	0.94
9	A	1501	1433	8.44
10	A	1473	1406	9.53
11	A	1376	1314	0.08
12	A	1331	1270	10.60
13	A	1324	1263	3.37
14	A	1267	1209	2.27
15	A	1207	1152	1.82
16	A	1134	1083	8.85
17	A	1084	1035	61.75
18	A	1044	996	12.03
19	A	1042	995	42.09
20	A	936	894	9.62
21	A	881	841	10.52
22	A	848	809	15.33
23	A	709	677	2.30
24	A	635	606	39.56
25	A	606	579	14.27
26	A	485	463	1.05
27	A	477	456	2.01
28	A	407	389	3.48
29	A	235	225	1.38
30	A	131	125	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.413	0.190
H2	-0.581	2.251	-0.334
H3	-0.121	1.657	1.259
C4	1.275	1.061	-0.293
H5	2.030	1.761	0.069
H6	1.300	1.081	-1.385
C7	1.569	-0.358	0.190
H8	1.841	-0.374	1.247
H9	2.365	-0.836	-0.379
C10	-1.001	0.187	0.020
O11	-2.192	0.167	-0.054
S12	0.023	-1.293	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0902	1.0964	1.5180	2.1820	2.1474	2.4477	2.8567	3.4000	1.5194	2.4302	2.7207
H2	1.0902		1.7617	2.2052	2.6873	2.4522	3.4211	3.9063	4.2674	2.1359	2.6493	3.6073
H3	1.0964	1.7617		2.1706	2.4604	3.0569	2.8382	2.8237	3.8825	2.1144	2.8696	3.2280
C4	1.5180	2.2052	2.1706		1.0922	1.0931	1.5272	2.1797	2.1893	2.4577	3.5884	2.6777
H5	2.1820	2.6873	2.4604	1.0922		1.7639	2.1723	2.4459	2.6569	3.4161	4.5153	3.6568
H6	2.1474	2.4522	3.0569	1.0931	1.7639		2.1510	3.0564	2.4131	2.8409	3.8482	3.0119
C7	2.4477	3.4211	2.8382	1.5272	2.1723	2.1510		1.0916	1.0891	2.6324	3.8053	1.8217
H8	2.8567	3.9063	2.8237	2.1797	2.4459	3.0564	1.0916		1.7695	3.1465	4.2726	2.4118
H9	3.4000	4.2674	3.8825	2.1893	2.6569	2.4131	1.0891	1.7695		3.5403	4.6774	2.4093
C10	1.5194	2.1359	2.1144	2.4577	3.4161	2.8409	2.6324	3.1465	3.5403		1.1937	1.8012
O11	2.4302	2.6493	2.8696	3.5884	4.5153	3.8482	3.8053	4.2726	4.6774	1.1937		2.6534
S12	2.7207	3.6073	3.2280	2.6777	3.6568	3.0119	1.8217	2.4118	2.4093	1.8012	2.6534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.408	C1	C4	H6	109.580
C1	C4	C7	106.985	C1	C10	O11	126.793
C1	C10	S12	109.744	H2	C1	H3	107.354
H2	C1	C4	114.451	H2	C1	C10	108.753
H3	C1	C4	111.224	H3	C1	C10	106.749
C4	C1	C10	108.024	C4	C7	H8	111.595
C4	C7	H9	112.534	C4	C7	S12	105.848
H5	C4	H6	107.646	H5	C4	C7	110.965
H6	C4	C7	109.229	C7	S12	C10	93.203
H8	C7	H9	108.475	H8	C7	S12	109.181
H9	C7	S12	109.127	O11	C10	S12	123.460

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

using model chemistry: mPW1PW91/6-311G*

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	-0.499
2	H	0.265
3	H	0.260
4	C	-0.470
5	H	0.243
6	H	0.252
7	C	-0.609
8	H	0.262
9	H	0.270
10	C	0.183
11	O	-0.303
12	S	0.145

	x	y	z	Total
	3.726	1.833	0.397	4.171
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>	177.620
(<r²>)^1/2	13.327

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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