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	hartrees
Energy at 0K	-626.193592
Energy at 298.15K	-626.201277
HF Energy	-626.193592
Nuclear repulsion energy	290.375129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3015	4.22
2	A	3170	3003	0.97
3	A	3151	2985	6.66
4	A	3125	2960	9.21
5	A	3076	2914	9.74
6	A	3058	2896	0.91
7	A	1790	1696	256.50
8	A	1546	1465	1.97
9	A	1538	1457	11.97
10	A	1508	1429	13.08
11	A	1395	1321	0.30
12	A	1359	1288	13.57
13	A	1345	1274	1.22
14	A	1288	1220	2.63
15	A	1221	1156	2.24
16	A	1166	1105	3.49
17	A	1074	1017	14.07
18	A	1056	1000	3.50
19	A	1034	980	78.23
20	A	923	874	14.48
21	A	893	846	12.06
22	A	850	805	25.48
23	A	724	686	2.22
24	A	617	585	15.97
25	A	606	574	29.94
26	A	497	471	1.83
27	A	482	457	2.08
28	A	402	381	2.75
29	A	241	228	1.42
30	A	130	123	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.106	1.425	0.213
H2	-0.571	2.272	-0.296
H3	-0.066	1.637	1.290
C4	1.288	1.065	-0.314
H5	2.053	1.757	0.042
H6	1.281	1.069	-1.408
C7	1.574	-0.372	0.188
H8	1.846	-0.366	1.247
H9	2.366	-0.856	-0.387
C10	-0.998	0.190	0.022
O11	-2.213	0.182	-0.067
S12	0.016	-1.301	-0.038

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0916	1.0982	1.5328	2.1915	2.1628	2.4607	2.8435	3.4166	1.5360	2.4626	2.7398
H2	1.0916		1.7809	2.2160	2.6955	2.4723	3.4389	3.8956	4.2911	2.1491	2.6680	3.6291
H3	1.0982	1.7809		2.1753	2.4624	3.0684	2.8184	2.7692	3.8653	2.1381	2.9271	3.2246
C4	1.5328	2.2160	2.1753		1.0923	1.0940	1.5489	2.1894	2.2038	2.4707	3.6189	2.6998
H5	2.1915	2.6955	2.4624	1.0923		1.7815	2.1879	2.4498	2.6668	3.4310	4.5496	3.6757
H6	2.1628	2.4723	3.0684	1.0940	1.7815		2.1701	3.0699	2.4341	2.8308	3.8466	3.0154
C7	2.4607	3.4389	2.8184	1.5489	2.1879	2.1701		1.0933	1.0911	2.6384	3.8362	1.8280
H8	2.8435	3.8956	2.7692	2.1894	2.4498	3.0699	1.0933		1.7829	3.1460	4.3012	2.4236
H9	3.4166	4.2911	3.8653	2.2038	2.6668	2.4341	1.0911	1.7829		3.5465	4.7060	2.4173
C10	1.5360	2.1491	2.1381	2.4707	3.4310	2.8308	2.6384	3.1460	3.5465		1.2182	1.8032
O11	2.4626	2.6680	2.9271	3.6189	4.5496	3.8466	3.8362	4.3012	4.7060	1.2182		2.6767
S12	2.7398	3.6291	3.2246	2.6998	3.6757	3.0154	1.8280	2.4236	2.4173	1.8032	2.6767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.102	C1	C4	H6	109.713
C1	C4	C7	105.966	C1	C10	O11	126.413
C1	C10	S12	110.013	H2	C1	H3	108.836
H2	C1	C4	114.158	H2	C1	C10	108.575
H3	C1	C4	110.448	H3	C1	C10	107.350
C4	C1	C10	107.237	C4	C7	H8	110.731
C4	C7	H9	112.022	C4	C7	S12	105.864
H5	C4	H6	109.140	H5	C4	C7	110.675
H6	C4	C7	109.176	C7	S12	C10	93.196
H8	C7	H9	109.414	H8	C7	S12	109.539
H9	C7	S12	109.188	O11	C10	S12	123.570

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

using model chemistry: M06-2X/3-21G*

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	-0.486
2	H	0.254
3	H	0.249
4	C	-0.425
5	H	0.229
6	H	0.233
7	C	-0.587
8	H	0.238
9	H	0.246
10	C	0.270
11	O	-0.451
12	S	0.231

	x	y	z	Total
	3.659	1.842	0.412	4.117
CHELPG
AIM
ESP

	x	y	z
x	9.465	-0.364	0.177
y	-0.364	8.620	0.157
z	0.177	0.157	5.662

<r²>	179.760
(<r²>)^1/2	13.407

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

using model chemistry: M06-2X/3-21G*

States and conformations

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