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	hartrees
Energy at 0K	-627.176137
Energy at 298.15K	-627.183670
Nuclear repulsion energy	292.664450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3023	3.78
2	A	3074	3017	1.88
3	A	3059	3001	8.64
4	A	3006	2950	12.44
5	A	3001	2945	15.55
6	A	2978	2922	2.76
7	A	1833	1799	320.85
8	A	1437	1410	1.77
9	A	1421	1395	10.97
10	A	1392	1366	11.34
11	A	1314	1289	0.15
12	A	1263	1240	10.30
13	A	1254	1231	1.72
14	A	1205	1183	2.93
15	A	1159	1137	0.47
16	A	1077	1057	37.22
17	A	1058	1038	34.33
18	A	1018	999	46.38
19	A	994	975	1.59
20	A	927	910	6.61
21	A	847	831	13.93
22	A	819	804	7.59
23	A	702	689	1.49
24	A	627	615	36.54
25	A	589	578	9.72
26	A	471	462	1.12
27	A	462	454	1.48
28	A	389	382	3.04
29	A	234	230	1.48
30	A	136	134	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	1.402	0.190
H2	-0.610	2.248	-0.326
H3	-0.125	1.637	1.273
C4	1.258	1.064	-0.298
H5	2.019	1.782	0.051
H6	1.272	1.072	-1.403
C7	1.566	-0.338	0.195
H8	1.828	-0.341	1.268
H9	2.386	-0.815	-0.363
C10	-0.998	0.178	0.019
O11	-2.201	0.152	-0.051
S12	0.041	-1.290	-0.046

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1014	1.1085	1.5085	2.1860	2.1466	2.4286	2.8342	3.3977	1.5108	2.4319	2.7077
H2	1.1014		1.7786	2.2116	2.6965	2.4670	3.4193	3.8975	4.2847	2.1342	2.6459	3.6086
H3	1.1085	1.7786		2.1700	2.4722	3.0709	2.8144	2.7805	3.8724	2.1130	2.8758	3.2152
C4	1.5085	2.2116	2.1700		1.1030	1.1047	1.5177	2.1803	2.1928	2.4447	3.5860	2.6624
H5	2.1860	2.6965	2.4722	1.1030		1.7820	2.1725	2.4552	2.6556	3.4175	4.5255	3.6555
H6	2.1466	2.4670	3.0709	1.1047	1.7820		2.1506	3.0721	2.4249	2.8238	3.8389	2.9892
C7	2.4286	3.4193	2.8144	1.5177	2.1725	2.1506		1.1043	1.1009	2.6214	3.8069	1.8141
H8	2.8342	3.8975	2.7805	2.1803	2.4552	3.0721	1.1043		1.7876	3.1336	4.2687	2.4125
H9	3.3977	4.2847	3.8724	2.1928	2.6556	2.4249	1.1009	1.7876		3.5474	4.6983	2.4133
C10	1.5108	2.1342	2.1130	2.4447	3.4175	2.8238	2.6214	3.1336	3.5474		1.2053	1.8001
O11	2.4319	2.6459	2.8758	3.5860	4.5255	3.8389	3.8069	4.2687	4.6983	1.2053		2.6662
S12	2.7077	3.6086	3.2152	2.6624	3.6555	2.9892	1.8141	2.4125	2.4133	1.8001	2.6662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.747	C1	C4	H6	109.488
C1	C4	C7	106.747	C1	C10	O11	126.745
C1	C10	S12	109.425	H2	C1	H3	107.188
H2	C1	C4	114.968	H2	C1	C10	108.556
H3	C1	C4	111.111	H3	C1	C10	106.542
C4	C1	C10	108.134	C4	C7	H8	111.541
C4	C7	H9	112.763	C4	C7	S12	105.747
H5	C4	H6	107.643	H5	C4	C7	111.002
H6	C4	C7	109.177	C7	S12	C10	92.992
H8	C7	H9	108.314	H8	C7	S12	109.078
H9	C7	S12	109.318	O11	C10	S12	123.825

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

using model chemistry: LSDA/6-31G**

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	-0.305
2	H	0.179
3	H	0.180
4	C	-0.288
5	H	0.152
6	H	0.168
7	C	-0.429
8	H	0.181
9	H	0.183
10	C	0.203
11	O	-0.371
12	S	0.149

	x	y	z	Total
	3.626	1.832	0.407	4.083
CHELPG
AIM
ESP

	x	y	z
x	10.331	-0.491	0.134
y	-0.491	9.712	0.170
z	0.134	0.170	6.477

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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