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	hartrees
Energy at 0K	-629.469645
Energy at 298.15K	-629.477281
Nuclear repulsion energy	292.899637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3017	14.42
2	A	3137	3007	10.52
3	A	3119	2990	22.89
4	A	3079	2952	22.30
5	A	3070	2943	27.81
6	A	3052	2926	8.35
7	A	1841	1765	393.51
8	A	1506	1444	0.79
9	A	1491	1430	8.22
10	A	1464	1404	9.14
11	A	1368	1311	0.12
12	A	1321	1266	11.37
13	A	1313	1259	2.51
14	A	1259	1207	2.44
15	A	1198	1149	1.85
16	A	1126	1079	9.67
17	A	1079	1034	59.39
18	A	1039	996	34.56
19	A	1034	991	21.00
20	A	933	894	8.60
21	A	874	838	11.14
22	A	842	807	14.19
23	A	704	675	2.23
24	A	631	605	40.38
25	A	601	576	13.70
26	A	477	457	0.99
27	A	470	451	1.98
28	A	405	388	3.42
29	A	235	225	1.29
30	A	131	125	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.119	1.411	0.194
H2	-0.584	2.251	-0.322
H3	-0.109	1.646	1.264
C4	1.269	1.058	-0.301
H5	2.028	1.762	0.044
H6	1.281	1.063	-1.393
C7	1.565	-0.353	0.197
H8	1.827	-0.358	1.256
H9	2.367	-0.834	-0.360
C10	-0.998	0.186	0.021
O11	-2.190	0.165	-0.053
S12	0.026	-1.291	-0.045

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0895	1.0959	1.5154	2.1806	2.1446	2.4388	2.8361	3.3951	1.5176	2.4293	2.7167
H2	1.0895		1.7619	2.2039	2.6818	2.4570	3.4156	3.8866	4.2690	2.1340	2.6464	3.6050
H3	1.0959	1.7619		2.1669	2.4637	3.0552	2.8179	2.7868	3.8630	2.1135	2.8736	3.2189
C4	1.5154	2.2039	2.1669		1.0915	1.0924	1.5250	2.1769	2.1880	2.4503	3.5810	2.6700
H5	2.1806	2.6818	2.4637	1.0915		1.7644	2.1710	2.4507	2.6496	3.4121	4.5112	3.6526
H6	2.1446	2.4570	3.0552	1.0924	1.7644		2.1480	3.0553	2.4176	2.8220	3.8274	2.9892
C7	2.4388	3.4156	2.8179	1.5250	2.1710	2.1480		1.0911	1.0885	2.6250	3.7988	1.8186
H8	2.8361	3.8866	2.7868	2.1769	2.4507	3.0553	1.0911		1.7694	3.1305	4.2569	2.4096
H9	3.3951	4.2690	3.8630	2.1880	2.6496	2.4176	1.0885	1.7694		3.5369	4.6753	2.4061
C10	1.5176	2.1340	2.1135	2.4503	3.4121	2.8220	2.6250	3.1305	3.5369		1.1944	1.7987
O11	2.4293	2.6464	2.8736	3.5810	4.5112	3.8274	3.7988	4.2569	4.6753	1.1944		2.6517
S12	2.7167	3.6050	3.2189	2.6700	3.6526	2.9892	1.8186	2.4096	2.4061	1.7987	2.6517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.526	C1	C4	H6	109.584
C1	C4	C7	106.671	C1	C10	O11	126.808
C1	C10	S12	109.716	H2	C1	H3	107.458
H2	C1	C4	114.580	H2	C1	C10	108.762
H3	C1	C4	111.150	H3	C1	C10	106.826
C4	C1	C10	107.778	C4	C7	H8	111.562
C4	C7	H9	112.623	C4	C7	S12	105.649
H5	C4	H6	107.780	H5	C4	C7	111.063
H6	C4	C7	109.184	C7	S12	C10	93.050
H8	C7	H9	108.545	H8	C7	S12	109.248
H9	C7	S12	109.127	O11	C10	S12	123.475

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

using model chemistry: B1B95/6-311G*

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	-0.493
2	H	0.261
3	H	0.258
4	C	-0.470
5	H	0.240
6	H	0.252
7	C	-0.604
8	H	0.259
9	H	0.267
10	C	0.174
11	O	-0.293
12	S	0.150

	x	y	z	Total
	3.683	1.795	0.397	4.116
CHELPG
AIM
ESP

	x	y	z
x	10.473	-0.406	0.155
y	-0.406	10.060	0.171
z	0.155	0.171	6.359

<r²>	176.973
(<r²>)^1/2	13.303

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

using model chemistry: B1B95/6-311G*

States and conformations

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